 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.23  13:33:45
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  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= 116228
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    80 NGYF=   80 NGZF=  448
   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 =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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    49402. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :      10119. kBytes
 
     INWAV:  cpu time      0.2775: real time      0.2784
 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         7130 (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      0.7781: real time      0.7806
    SETDIJ:  cpu time      0.7987: real time      0.8002
    TRIAL :  cpu time    137.8784: real time    138.4121
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1044: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time    139.5641: real time    140.1366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012414E+02  (-0.1237182E+00)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.1704307 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99130302
  -exchange      EXHF   =        26.44000766
  -V(xc)+E(xc)   XCENC  =       -66.97483142
  PAW double counting   =       338.82545729     -258.07844590
  entropy T*S    EENTRO =        -0.00987048
  eigenvalues    EBANDS =       -33.84618745
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.12414007 eV

  energy without entropy =      -10.11426959  energy(sigma->0) =      -10.12084991
  exchange ACFDT corr.  =        -0.01132453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4134: real time      0.4146
    SETDIJ:  cpu time      0.7974: real time      0.7989
    TRIAL :  cpu time    136.8384: real time    137.3771
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1041: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time    138.1556: real time    138.6976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150441E+00  (-0.1568548E+00)
 number of electron      12.0000000 magnetization       0.0000027
 augmentation part       -0.1480393 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54149480
  -exchange      EXHF   =        26.44171179
  -V(xc)+E(xc)   XCENC  =       -66.95527089
  PAW double counting   =       497.00305693     -416.24078351
  entropy T*S    EENTRO =        -0.00950514
  eigenvalues    EBANDS =       -34.44777592
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23918412 eV

  energy without entropy =      -10.22967898  energy(sigma->0) =      -10.23601574
  exchange ACFDT corr.  =        -0.01151335  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4103
    SETDIJ:  cpu time      0.7908: real time      0.7927
    TRIAL :  cpu time    135.7524: real time    136.2625
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.0580: real time    137.5719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409695E+00  (-0.1416470E+00)
 number of electron      12.0000000 magnetization       0.0000075
 augmentation part       -0.1248133 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19908591
  -exchange      EXHF   =        26.44797484
  -V(xc)+E(xc)   XCENC  =       -66.92849305
  PAW double counting   =       973.56537144     -892.78402710
  entropy T*S    EENTRO =        -0.00900721
  eigenvalues    EBANDS =       -34.98363142
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38015358 eV

  energy without entropy =      -10.37114637  energy(sigma->0) =      -10.37715117
  exchange ACFDT corr.  =        -0.01072156  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time    135.4424: real time    135.9452
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.7518: real time    137.2578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267723E+00  (-0.1179428E+00)
 number of electron      12.0000000 magnetization       0.0000135
 augmentation part       -0.1035677 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.18402050
  -exchange      EXHF   =        26.45956346
  -V(xc)+E(xc)   XCENC  =       -66.90362351
  PAW double counting   =      2098.13775907    -2017.34128357
  entropy T*S    EENTRO =        -0.00839377
  eigenvalues    EBANDS =       -35.17755638
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50692587 eV

  energy without entropy =      -10.49853211  energy(sigma->0) =      -10.50412795
  exchange ACFDT corr.  =        -0.00987130  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4081: real time      0.4094
    SETDIJ:  cpu time      0.7930: real time      0.7945
    TRIAL :  cpu time    134.8164: real time    135.3020
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.1231: real time    136.6119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1068103E+00  (-0.9814858E-01)
 number of electron      12.0000000 magnetization       0.0000188
 augmentation part       -0.0850834 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.38084587
  -exchange      EXHF   =        26.47340461
  -V(xc)+E(xc)   XCENC  =       -66.88634027
  PAW double counting   =      4266.62939731    -4185.82553127
  entropy T*S    EENTRO =        -0.00770468
  eigenvalues    EBANDS =       -35.12666972
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61373622 eV

  energy without entropy =      -10.60603154  energy(sigma->0) =      -10.61116800
  exchange ACFDT corr.  =        -0.00902863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4101: real time      0.4112
    SETDIJ:  cpu time      0.7957: real time      0.7972
    TRIAL :  cpu time    135.1614: real time    135.6479
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    136.4728: real time    136.9625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8939924E-01  (-0.8009316E-01)
 number of electron      12.0000000 magnetization       0.0000216
 augmentation part       -0.0690381 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.60156973
  -exchange      EXHF   =        26.48503164
  -V(xc)+E(xc)   XCENC  =       -66.87834432
  PAW double counting   =      7818.76355991    -7737.96005751
  entropy T*S    EENTRO =        -0.00699340
  eigenvalues    EBANDS =       -35.01529353
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.70313546 eV

  energy without entropy =      -10.69614206  energy(sigma->0) =      -10.70080432
  exchange ACFDT corr.  =        -0.00823153  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4100: real time      0.4112
    SETDIJ:  cpu time      0.7913: real time      0.7928
    TRIAL :  cpu time    135.4861: real time    135.9738
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1051: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time    136.7949: real time    137.2858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7240263E-01  (-0.6187796E-01)
 number of electron      12.0000000 magnetization       0.0000217
 augmentation part       -0.0548091 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75277370
  -exchange      EXHF   =        26.49175904
  -V(xc)+E(xc)   XCENC  =       -66.87780317
  PAW double counting   =     12993.89908572   -12913.10158375
  entropy T*S    EENTRO =        -0.00629962
  eigenvalues    EBANDS =       -34.93847158
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.77553809 eV

  energy without entropy =      -10.76923846  energy(sigma->0) =      -10.77343821
  exchange ACFDT corr.  =        -0.00750891  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7936: real time      0.7951
    TRIAL :  cpu time    135.4947: real time    135.9802
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1052: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time    136.8046: real time    137.2932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5515388E-01  (-0.4481657E-01)
 number of electron      12.0000000 magnetization       0.0000199
 augmentation part       -0.0420051 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.82682779
  -exchange      EXHF   =        26.49390024
  -V(xc)+E(xc)   XCENC  =       -66.88104247
  PAW double counting   =     19944.43118011   -19863.64189746
  entropy T*S    EENTRO =        -0.00563883
  eigenvalues    EBANDS =       -34.91094772
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83069197 eV

  energy without entropy =      -10.82505314  energy(sigma->0) =      -10.82881236
  exchange ACFDT corr.  =        -0.00686948  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7934: real time      0.7948
    TRIAL :  cpu time    135.8709: real time    136.3591
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1056: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time    137.1815: real time    137.6727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3935080E-01  (-0.3034392E-01)
 number of electron      12.0000000 magnetization       0.0000172
 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   =      -508.85178846
  -exchange      EXHF   =        26.49384206
  -V(xc)+E(xc)   XCENC  =       -66.88451282
  PAW double counting   =     28684.38235815   -28603.60066352
  entropy T*S    EENTRO =        -0.00502050
  eigenvalues    EBANDS =       -34.91488209
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87004277 eV

  energy without entropy =      -10.86502228  energy(sigma->0) =      -10.86836928
  exchange ACFDT corr.  =        -0.00630400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7943: real time      0.7958
    TRIAL :  cpu time    135.2083: real time    135.6922
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1055: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time    136.5196: real time    137.0067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2620441E-01  (-0.1886632E-01)
 number of electron      12.0000000 magnetization       0.0000147
 augmentation part       -0.0213362 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86883109
  -exchange      EXHF   =        26.49401175
  -V(xc)+E(xc)   XCENC  =       -66.88629096
  PAW double counting   =     38861.73368906   -38780.95773784
  entropy T*S    EENTRO =        -0.00445775
  eigenvalues    EBANDS =       -34.91731035
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89624718 eV

  energy without entropy =      -10.89178943  energy(sigma->0) =      -10.89476127
  exchange ACFDT corr.  =        -0.00580451  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4095
    SETDIJ:  cpu time      0.7919: real time      0.7934
    TRIAL :  cpu time    135.2321: real time    135.7233
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1055: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time    136.5404: real time    137.0348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595997E-01  (-0.1058736E-01)
 number of electron      12.0000000 magnetization       0.0000128
 augmentation part       -0.0141357 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90470473
  -exchange      EXHF   =        26.49520584
  -V(xc)+E(xc)   XCENC  =       -66.88649928
  PAW double counting   =     49575.33646033   -49494.56444713
  entropy T*S    EENTRO =        -0.00395870
  eigenvalues    EBANDS =       -34.89500719
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91220715 eV

  energy without entropy =      -10.90824845  energy(sigma->0) =      -10.91088759
  exchange ACFDT corr.  =        -0.00537095  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4077: real time      0.4088
    SETDIJ:  cpu time      0.7931: real time      0.7946
    TRIAL :  cpu time    135.1242: real time    135.6409
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1055: real time      0.1060
    --------------------------------------------
      LOOP:  cpu time    136.4330: real time    136.9528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8738071E-02  (-0.5345935E-02)
 number of electron      12.0000000 magnetization       0.0000118
 augmentation part       -0.0090141 magnetization      -0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94941096
  -exchange      EXHF   =        26.49678405
  -V(xc)+E(xc)   XCENC  =       -66.88628972
  PAW double counting   =     59657.39147212   -59576.62237459
  entropy T*S    EENTRO =        -0.00352246
  eigenvalues    EBANDS =       -34.85841018
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92094523 eV

  energy without entropy =      -10.91742277  energy(sigma->0) =      -10.91977107
  exchange ACFDT corr.  =        -0.00515198  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7943: real time      0.7960
    TRIAL :  cpu time    135.5059: real time    135.9991
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1031: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.8134: real time    137.3100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285680E-02  (-0.2421760E-02)
 number of electron      12.0000000 magnetization       0.0000111
 augmentation part       -0.0056250 magnetization      -0.0000116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.98083057
  -exchange      EXHF   =        26.49803423
  -V(xc)+E(xc)   XCENC  =       -66.88649457
  PAW double counting   =     68169.41631726   -68088.64966862
  entropy T*S    EENTRO =        -0.00314366
  eigenvalues    EBANDS =       -34.83030892
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92523091 eV

  energy without entropy =      -10.92208725  energy(sigma->0) =      -10.92418302
  exchange ACFDT corr.  =        -0.00480734  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7951: real time      0.7968
    TRIAL :  cpu time    135.4126: real time    135.9054
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    136.7216: real time    137.2177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871246E-02  (-0.9775153E-03)
 number of electron      12.0000000 magnetization       0.0000107
 augmentation part       -0.0035430 magnetization      -0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99340154
  -exchange      EXHF   =        26.49883154
  -V(xc)+E(xc)   XCENC  =       -66.88716630
  PAW double counting   =     74642.99984970   -74562.23562277
  entropy T*S    EENTRO =        -0.00281731
  eigenvalues    EBANDS =       -34.81769188
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92710215 eV

  energy without entropy =      -10.92428484  energy(sigma->0) =      -10.92616305
  exchange ACFDT corr.  =        -0.00451604  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7942: real time      0.7959
    TRIAL :  cpu time    134.9495: real time    135.4397
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.2581: real time    136.7518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7275240E-03  (-0.3759791E-03)
 number of electron      12.0000000 magnetization       0.0000106
 augmentation part       -0.0023743 magnetization      -0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99678690
  -exchange      EXHF   =        26.49941206
  -V(xc)+E(xc)   XCENC  =       -66.88791795
  PAW double counting   =     79054.39915895   -78973.63671403
  entropy T*S    EENTRO =        -0.00253901
  eigenvalues    EBANDS =       -34.81340725
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92782968 eV

  energy without entropy =      -10.92529066  energy(sigma->0) =      -10.92698334
  exchange ACFDT corr.  =        -0.00427127  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7943: real time      0.7959
    TRIAL :  cpu time    134.5806: real time    135.0957
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    135.8892: real time    136.4076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2754947E-03  (-0.1670475E-03)
 number of electron      12.0000000 magnetization       0.0000102
 augmentation part       -0.0018047 magnetization      -0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00002185
  -exchange      EXHF   =        26.49998245
  -V(xc)+E(xc)   XCENC  =       -66.88844021
  PAW double counting   =     81707.92592792   -81627.16468075
  entropy T*S    EENTRO =        -0.00230368
  eigenvalues    EBANDS =       -34.80957646
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92810517 eV

  energy without entropy =      -10.92580149  energy(sigma->0) =      -10.92733728
  exchange ACFDT corr.  =        -0.00406737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7941: real time      0.7956
    TRIAL :  cpu time    135.6173: real time    136.1007
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1028: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.9257: real time    137.4123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297271E-03  (-0.1014019E-03)
 number of electron      12.0000000 magnetization       0.0000095
 augmentation part       -0.0016021 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00503988
  -exchange      EXHF   =        26.50057404
  -V(xc)+E(xc)   XCENC  =       -66.88870362
  PAW double counting   =     83069.51879093   -82988.75817551
  entropy T*S    EENTRO =        -0.00210555
  eigenvalues    EBANDS =       -34.80461993
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92823490 eV

  energy without entropy =      -10.92612935  energy(sigma->0) =      -10.92753305
  exchange ACFDT corr.  =        -0.00389861  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4108
    SETDIJ:  cpu time      0.7963: real time      0.7978
    TRIAL :  cpu time    135.8818: real time    136.3723
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.1932: real time    137.6871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8637484E-04  (-0.7454297E-04)
 number of electron      12.0000000 magnetization       0.0000087
 augmentation part       -0.0016017 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00987833
  -exchange      EXHF   =        26.50114130
  -V(xc)+E(xc)   XCENC  =       -66.88881055
  PAW double counting   =     83600.49867439   -83519.73829436
  entropy T*S    EENTRO =        -0.00193913
  eigenvalues    EBANDS =       -34.80029093
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92832127 eV

  energy without entropy =      -10.92638214  energy(sigma->0) =      -10.92767490
  exchange ACFDT corr.  =        -0.00375918  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time    135.9927: real time    136.4808
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.3039: real time    137.7953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6687588E-04  (-0.5557573E-04)
 number of electron      12.0000000 magnetization       0.0000077
 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   =      -509.01300207
  -exchange      EXHF   =        26.50164087
  -V(xc)+E(xc)   XCENC  =       -66.88886262
  PAW double counting   =     83668.17518761   -83587.41497218
  entropy T*S    EENTRO =        -0.00179973
  eigenvalues    EBANDS =       -34.79768338
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92838815 eV

  energy without entropy =      -10.92658842  energy(sigma->0) =      -10.92778824
  exchange ACFDT corr.  =        -0.00364395  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7966: real time      0.7981
    TRIAL :  cpu time    134.6871: real time    135.1909
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1026: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    135.9976: real time    136.5045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5085199E-04  (-0.3970938E-04)
 number of electron      12.0000000 magnetization       0.0000067
 augmentation part       -0.0018190 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01474163
  -exchange      EXHF   =        26.50205756
  -V(xc)+E(xc)   XCENC  =       -66.88890494
  PAW double counting   =     83519.83233314   -83439.07214627
  entropy T*S    EENTRO =        -0.00168332
  eigenvalues    EBANDS =       -34.79647989
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92843900 eV

  energy without entropy =      -10.92675568  energy(sigma->0) =      -10.92787789
  exchange ACFDT corr.  =        -0.00354877  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7915: real time      0.7932
    TRIAL :  cpu time    134.9779: real time    135.4656
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    136.2824: real time    136.7735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3665192E-04  (-0.2717647E-04)
 number of electron      12.0000000 magnetization       0.0000058
 augmentation part       -0.0019411 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01601681
  -exchange      EXHF   =        26.50239923
  -V(xc)+E(xc)   XCENC  =       -66.88894494
  PAW double counting   =     83296.31583994   -83215.55571115
  entropy T*S    EENTRO =        -0.00158638
  eigenvalues    EBANDS =       -34.79560135
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92847565 eV

  energy without entropy =      -10.92688927  energy(sigma->0) =      -10.92794686
  exchange ACFDT corr.  =        -0.00347029  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7941: real time      0.7958
    TRIAL :  cpu time    135.5578: real time    136.0478
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.8662: real time    137.3596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2519211E-04  (-0.1789470E-04)
 number of electron      12.0000000 magnetization       0.0000049
 augmentation part       -0.0020439 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01726813
  -exchange      EXHF   =        26.50268045
  -V(xc)+E(xc)   XCENC  =       -66.88897747
  PAW double counting   =     83069.96345691   -82989.20336755
  entropy T*S    EENTRO =        -0.00150578
  eigenvalues    EBANDS =       -34.79468143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92850084 eV

  energy without entropy =      -10.92699506  energy(sigma->0) =      -10.92799892
  exchange ACFDT corr.  =        -0.00340567  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time    134.9519: real time    135.4420
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.2620: real time    136.7555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1672518E-04  (-0.1161369E-04)
 number of electron      12.0000000 magnetization       0.0000041
 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   =      -509.01840715
  -exchange      EXHF   =        26.50291439
  -V(xc)+E(xc)   XCENC  =       -66.88899849
  PAW double counting   =     82878.50468528   -82797.74456359
  entropy T*S    EENTRO =        -0.00143887
  eigenvalues    EBANDS =       -34.79388499
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92851757 eV

  energy without entropy =      -10.92707870  energy(sigma->0) =      -10.92803795
  exchange ACFDT corr.  =        -0.00335249  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    135.6722: real time    136.1658
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    136.9821: real time    137.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098626E-04  (-0.7640041E-05)
 number of electron      12.0000000 magnetization       0.0000032
 augmentation part       -0.0021803 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01934074
  -exchange      EXHF   =        26.50311015
  -V(xc)+E(xc)   XCENC  =       -66.88901118
  PAW double counting   =     82733.94643574   -82653.18636585
  entropy T*S    EENTRO =        -0.00138338
  eigenvalues    EBANDS =       -34.79316056
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92852856 eV

  energy without entropy =      -10.92714517  energy(sigma->0) =      -10.92806743
  exchange ACFDT corr.  =        -0.00330872  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4086: real time      0.4098
    SETDIJ:  cpu time      0.7942: real time      0.7958
    TRIAL :  cpu time    136.1947: real time    136.6936
    CORREC:  cpu time      0.0018: real time      0.0019
    EDDIAG:  cpu time    135.5435: real time    136.0605
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    273.0467: real time    274.0660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7299882E-05  (-0.5180082E-05)
 number of electron      12.0000000 magnetization       0.0000024
 augmentation part       -0.0022200 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.02009026
  -exchange      EXHF   =        26.50340878
  -V(xc)+E(xc)   XCENC  =       -66.88902131
  PAW double counting   =     82633.09185417   -82552.33179653
  entropy T*S    EENTRO =        -0.00133744
  eigenvalues    EBANDS =       -34.79261468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92853586 eV

  energy without entropy =      -10.92719842  energy(sigma->0) =      -10.92809004
  exchange ACFDT corr.  =        -0.00327273  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.1171


 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:         2.6621522937

 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       2.3424      1.02198
      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       2.3424      1.02198
      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       2.3424      1.02198
      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       9.4435      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     -0.01166
      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     -0.01166
      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       6.4815     -0.00000
     10       7.6285     -0.00000
     11       8.3989      0.00000
     12       9.0507      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       3.8673     -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       9.7531      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       8.3987      0.00000
     12       9.1536      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      0.93694
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9136     -0.00000
     12      10.0948      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      0.93693
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9135     -0.00000
     12      10.1178      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      0.93697
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9135     -0.00000
     12      10.1499      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
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      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      0.02638
      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     -10.6320      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      0.02638
      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      11.2840      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      0.02638
      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       8.2991      0.00000
     12       9.1648      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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      6       3.6854     -0.00000
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      9       7.7154     -0.00000
     10       7.9513     -0.00000
     11       8.2991      0.00000
     12       9.1647      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       8.2991      0.00000
     12       9.1648      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       8.2991      0.00000
     12       9.1647      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
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      9       7.7154     -0.00000
     10       7.9513     -0.00000
     11       8.2991      0.00000
     12       9.1648      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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      8       6.6785     -0.00000
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     10       7.9513     -0.00000
     11       8.2991      0.00000
     12       9.1648      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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      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
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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    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
      4      -1.9282      1.00000
      5       1.2194      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    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     -0.01937
      7       4.1290     -0.00000
      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    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      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2916      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       7.3356     -0.00000
     12       8.2916      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      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2916      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      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2916      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      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2916      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      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2916      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      -2.3037      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    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      -2.3037      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96108
      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      -3.6746      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      0.96106
      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      0.65280
      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      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65277
      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      0.65274
      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      0.65278
      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      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65274
      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      0.65278
      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      -3.3226      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       6.8719     -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       6.8741     -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      0.81568
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8783     -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:         2.6621522937

 spin component 2

 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      15.5377      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      -7.7490      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      -7.7490      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      -7.7490      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      0.93689
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9138     -0.00000
     12       9.9505      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      0.93690
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9136     -0.00000
     12      10.0959      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       1.9765      1.00001
      7       2.5366      0.93688
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9137     -0.00000
     12      10.0016      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      0.02649
      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      11.1867      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      0.02649
      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      0.02649
      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      11.1926      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       9.1103      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       9.1141      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       7.9504     -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       9.1103      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       9.1102      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       9.1111      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       8.2911      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      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2911      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       8.2911      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       8.2910      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       8.2911      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      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2911      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      0.96105
      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    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      0.96106
      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      0.96106
      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      0.65274
      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    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      0.65277
      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      0.65278
      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      0.65275
      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    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      0.65276
      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      0.65276
      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       4.4734     -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      1.00073
      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    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      0.81564
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8737     -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      0.81565
      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      0.81562
      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       4.3288     -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


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


 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
117.515 -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.4152: real time     99.7761
    FORNL :  cpu time      0.1985: real time      0.1998
    FORCOR:  cpu time      1.2023: real time      1.2050
    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
 -----------------------------------------------------------------------------------------------
   0.574E-06 0.142E-04 0.156E+03   0.418E-13 0.242E-13 -.155E+03   0.306E-06 -.164E-04 -.944E+00
   0.968E-05 0.125E-04 0.515E+02   -.128E-12 -.808E-13 -.519E+02   -.958E-05 -.117E-04 0.434E+00
   0.724E-05 -.118E-04 -.515E+02   0.130E-12 0.805E-13 0.519E+02   -.631E-05 0.106E-04 -.434E+00
   -.133E-05 -.159E-04 -.156E+03   -.397E-13 -.246E-13 0.155E+03   0.354E-05 0.189E-04 0.944E+00
 -----------------------------------------------------------------------------------------------
   0.171E-04 -.784E-06 0.308E-04   0.416E-14 -.674E-15 -.284E-13   -.120E-04 0.143E-05 -.408E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000002     -0.034572
      1.42873      0.82488      2.33311        -0.000001      0.000001     -0.026878
      2.85746      1.64976      4.66621         0.000000     -0.000001      0.026731
      0.00000      0.00000      6.99932         0.000001      0.000003      0.034720
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000001      0.000028


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92853586 eV

  energy  without entropy=      -10.92719842  energy(sigma->0) =      -10.92809004
 


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


    POTLOK:  cpu time      1.2044: real time      1.2072


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.6707: real time      0.7701
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0346: real time      0.0347
    POTLOK:  cpu time      1.2059: real time      1.2085
    EDDIAG:  cpu time    136.0804: real time    136.6025
    CHARGE:  cpu time      0.1034: real time      0.1039
 writing wavefunctions
     LOOP+:  cpu time   3797.5482: real time   3811.6361


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


    POTLOK:  cpu time      0.4100: real time      0.4112
    SETDIJ:  cpu time      0.7974: real time      0.7991
    TRIAL :  cpu time    135.9964: real time    136.5046
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    137.3108: real time    137.9005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7150672E-05  (-0.7462945E-04)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0022595 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20817045
  -Hartree energ DENC   =      -508.73971984
  -exchange      EXHF   =        26.50258786
  -V(xc)+E(xc)   XCENC  =       -66.88955083
  PAW double counting   =     82591.75214350   -82510.99211696
  entropy T*S    EENTRO =        -0.00097043
  eigenvalues    EBANDS =       -34.67849197
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92853571 eV

  energy without entropy =      -10.92756527  energy(sigma->0) =      -10.92821223
  exchange ACFDT corr.  =        -0.00299776  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time    135.9255: real time    136.4403
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.2380: real time    137.7558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5622544E-04  (-0.4857620E-04)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part       -0.0022574 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20817045
  -Hartree energ DENC   =      -508.64869982
  -exchange      EXHF   =        26.50210731
  -V(xc)+E(xc)   XCENC  =       -66.88972119
  PAW double counting   =     82596.92657574   -82516.16651288
  entropy T*S    EENTRO =        -0.00095277
  eigenvalues    EBANDS =       -34.76897426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92859193 eV

  energy without entropy =      -10.92763916  energy(sigma->0) =      -10.92827434
  exchange ACFDT corr.  =        -0.00298098  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4106: real time      0.4118
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time    136.1807: real time    136.6674
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.4924: real time    137.9822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3365943E-04  (-0.2659126E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0022562 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20817045
  -Hartree energ DENC   =      -508.59213827
  -exchange      EXHF   =        26.50174392
  -V(xc)+E(xc)   XCENC  =       -66.88984984
  PAW double counting   =     82605.74816888   -82524.98809092
  entropy T*S    EENTRO =        -0.00094660
  eigenvalues    EBANDS =       -34.82511021
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92862559 eV

  energy without entropy =      -10.92767899  energy(sigma->0) =      -10.92831006
  exchange ACFDT corr.  =        -0.00296789  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4109
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time    136.4501: real time    136.9375
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    137.7608: real time    138.2513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1979508E-04  (-0.1562024E-04)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0022547 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20817045
  -Hartree energ DENC   =      -508.60513798
  -exchange      EXHF   =        26.50169034
  -V(xc)+E(xc)   XCENC  =       -66.88987005
  PAW double counting   =     82615.35451022   -82534.59445406
  entropy T*S    EENTRO =        -0.00094732
  eigenvalues    EBANDS =       -34.81204087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92864539 eV

  energy without entropy =      -10.92769806  energy(sigma->0) =      -10.92832961
  exchange ACFDT corr.  =        -0.00296512  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4106: real time      0.4118
    SETDIJ:  cpu time      0.7948: real time      0.7962
    TRIAL :  cpu time    135.6292: real time    136.1115
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    136.9408: real time    137.4263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097765E-04  (-0.6879783E-05)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0022524 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20817045
  -Hartree energ DENC   =      -508.64194475
  -exchange      EXHF   =        26.50177976
  -V(xc)+E(xc)   XCENC  =       -66.88984076
  PAW double counting   =     82625.56209812   -82544.80207617
  entropy T*S    EENTRO =        -0.00094814
  eigenvalues    EBANDS =       -34.77532885
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92865636 eV

  energy without entropy =      -10.92770823  energy(sigma->0) =      -10.92834032
  exchange ACFDT corr.  =        -0.00296749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7970: real time      0.7985
    TRIAL :  cpu time    135.3546: real time    135.8377
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.8572: real time    136.3420
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    272.5240: real time    273.4951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4962304E-05  (-0.4346143E-05)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0022490 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20817045
  -Hartree energ DENC   =      -508.65871208
  -exchange      EXHF   =        26.50181654
  -V(xc)+E(xc)   XCENC  =       -66.88982456
  PAW double counting   =     82636.04979065   -82555.28979686
  entropy T*S    EENTRO =        -0.00094676
  eigenvalues    EBANDS =       -34.75861186
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92866133 eV

  energy without entropy =      -10.92771457  energy(sigma->0) =      -10.92834574
  exchange ACFDT corr.  =        -0.00296865  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0553


 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:         2.6629540280

 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       2.3410      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       2.3410      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       2.3410      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       8.8098      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       9.2701      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       8.8497      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      10.0827      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      10.1101      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      10.1492      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      0.02331
      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      0.02331
      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      11.2778      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      0.02331
      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      11.1917      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       8.2867      0.00000
     12       9.1643      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       8.2867      0.00000
     12       9.1642      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       8.2867      0.00000
     12       9.1643      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       8.2867      0.00000
     12       9.1643      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       8.2867      0.00000
     12       9.1643      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       8.2867      0.00000
     12       9.1643      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     -0.02241
      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     -0.02240
      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     -0.02241
      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       8.2922      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       8.2922      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       8.2922      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       8.2922      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       8.2922      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       8.2922      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       2.9089     -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      0.96646
      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    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      0.65352
      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    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      0.65350
      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    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      0.65349
      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      0.65349
      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      0.82462
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8711     -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      0.82462
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8730     -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      0.82463
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8765     -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       1.8399      1.00000
      9       3.9896     -0.00000
     10       4.3278     -0.00000
     11       4.7178     -0.00000
     12       6.7876     -0.00000

 k-point    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
 Fermi energy:         2.6629540280

 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     -11.1213      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      1.02250
      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      1.02250
      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      1.02250
      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      -9.1348      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     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      0.93498
      8       4.2682     -0.00000
      9       5.8080     -0.00000
     10       6.8596     -0.00000
     11       7.9108     -0.00000
     12       9.9212      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      10.0840      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       9.9765      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      -7.2449      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      11.1851      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      -7.2449      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      -7.2449      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      11.1909      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       9.1156      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       9.1155      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       9.1164      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     -0.02240
      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     -0.02241
      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     -0.02240
      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      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2918      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      0.00577
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2918      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       8.2918      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       8.2917      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       8.2918      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       8.2918      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       2.9089     -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      0.96647
      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      0.65352
      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    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      0.65354
      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    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      0.65354
      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    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      0.65354
      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    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      0.65354
      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    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      -3.0747      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    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      -3.0747      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    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      0.82464
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8726     -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      0.82465
      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      0.82464
      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       1.8398      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


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


 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      0.0009: real time      0.0009
    FORHF :  cpu time     99.4648: real time     99.8109
    FORNL :  cpu time      0.1986: real time      0.2004
    FORCOR:  cpu time      1.2010: real time      1.2037
    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
 -----------------------------------------------------------------------------------------------
   0.133E-05 0.404E-05 0.156E+03   0.474E-13 0.280E-13 -.155E+03   -.174E-05 -.417E-05 -.947E+00
   0.547E-06 -.990E-06 0.514E+02   -.134E-12 -.788E-13 -.519E+02   0.273E-06 0.221E-05 0.460E+00
   -.497E-06 0.434E-06 -.514E+02   0.132E-12 0.764E-13 0.519E+02   0.129E-05 -.186E-05 -.452E+00
   0.156E-05 0.207E-06 -.156E+03   -.414E-13 -.263E-13 0.155E+03   -.167E-05 0.108E-06 0.936E+00
 -----------------------------------------------------------------------------------------------
   0.178E-05 0.319E-05 0.271E-02   0.416E-14 -.674E-15 0.284E-13   -.185E-05 -.371E-05 -.333E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.034331
      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      0.028164
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000978


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92866133 eV

  energy  without entropy=      -10.92771457  energy(sigma->0) =      -10.92834574
 
 d Force = 0.1074508E-03[ 0.874E-04, 0.127E-03]  d Energy = 0.1254707E-03-0.180E-04
 d Force = 0.3936391E+00[ 0.394E+00, 0.394E+00]  d Ewald  = 0.3936391E+00-0.703E-08


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


    POTLOK:  cpu time      1.2023: real time      1.2050


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.626E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6334
 eigenvalue spectrum of G is  2.6334


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


    WAVPRE:  cpu time      0.0036: real time      0.0637
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0317: real time      0.0318
    POTLOK:  cpu time      1.2029: real time      1.2055
    EDDIAG:  cpu time    135.8704: real time    136.3636
    CHARGE:  cpu time      0.1032: real time      0.1037
 writing wavefunctions
     LOOP+:  cpu time   1199.0352: real time   1203.7646


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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7949: real time      0.7966
    TRIAL :  cpu time    136.1563: real time    136.6511
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.4690: real time    137.9679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2388899E-03  (-0.2277496E-03)
 number of electron      12.0000000 magnetization      -0.0000066
 augmentation part       -0.0022968 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.44931486
  -Hartree energ DENC   =      -508.04909990
  -exchange      EXHF   =        26.49871508
  -V(xc)+E(xc)   XCENC  =       -66.89093850
  PAW double counting   =     82631.09167387   -82550.33140832
  entropy T*S    EENTRO =        -0.00071028
  eigenvalues    EBANDS =       -34.60538012
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92841747 eV

  energy without entropy =      -10.92770720  energy(sigma->0) =      -10.92818072
  exchange ACFDT corr.  =        -0.00277725  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    136.0227: real time    136.5123
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.3333: real time    137.8261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1680165E-03  (-0.1515687E-03)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0022924 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.44931486
  -Hartree energ DENC   =      -507.91471845
  -exchange      EXHF   =        26.49787126
  -V(xc)+E(xc)   XCENC  =       -66.89121949
  PAW double counting   =     82636.03173587   -82555.27145908
  entropy T*S    EENTRO =        -0.00069761
  eigenvalues    EBANDS =       -34.73883333
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92858549 eV

  energy without entropy =      -10.92788789  energy(sigma->0) =      -10.92835296
  exchange ACFDT corr.  =        -0.00276174  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4086: real time      0.4099
    SETDIJ:  cpu time      0.7917: real time      0.7934
    TRIAL :  cpu time    135.6811: real time    136.1680
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    136.9871: real time    137.4775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1084793E-03  (-0.8824790E-04)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0022897 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.44931486
  -Hartree energ DENC   =      -507.82753027
  -exchange      EXHF   =        26.49716811
  -V(xc)+E(xc)   XCENC  =       -66.89144202
  PAW double counting   =     82644.60855314   -82563.84826441
  entropy T*S    EENTRO =        -0.00069664
  eigenvalues    EBANDS =       -34.82522893
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92869397 eV

  energy without entropy =      -10.92799733  energy(sigma->0) =      -10.92846176
  exchange ACFDT corr.  =        -0.00275128  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7939: real time      0.7956
    TRIAL :  cpu time    134.8917: real time    135.3766
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.1999: real time    136.6881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6375122E-04  (-0.4789568E-04)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0022875 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.44931486
  -Hartree energ DENC   =      -507.84316016
  -exchange      EXHF   =        26.49698261
  -V(xc)+E(xc)   XCENC  =       -66.89148744
  PAW double counting   =     82654.69390795   -82573.93365382
  entropy T*S    EENTRO =        -0.00070193
  eigenvalues    EBANDS =       -34.80939822
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92875772 eV

  energy without entropy =      -10.92805579  energy(sigma->0) =      -10.92852374
  exchange ACFDT corr.  =        -0.00275189  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7927: real time      0.7944
    TRIAL :  cpu time    135.4744: real time    135.9625
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.7818: real time    137.2732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3473694E-04  (-0.2372113E-04)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0022850 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.44931486
  -Hartree energ DENC   =      -507.89713976
  -exchange      EXHF   =        26.49709109
  -V(xc)+E(xc)   XCENC  =       -66.89143580
  PAW double counting   =     82665.69815129   -82584.93793944
  entropy T*S    EENTRO =        -0.00070644
  eigenvalues    EBANDS =       -34.75556592
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92879246 eV

  energy without entropy =      -10.92808602  energy(sigma->0) =      -10.92855698
  exchange ACFDT corr.  =        -0.00275745  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7940: real time      0.7957
    TRIAL :  cpu time    135.0606: real time    135.5482
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.3687: real time    136.8597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670705E-04  (-0.1221875E-04)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0022816 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.44931486
  -Hartree energ DENC   =      -507.92459463
  -exchange      EXHF   =        26.49719557
  -V(xc)+E(xc)   XCENC  =       -66.89139229
  PAW double counting   =     82676.65920181   -82595.89901549
  entropy T*S    EENTRO =        -0.00070813
  eigenvalues    EBANDS =       -34.72824571
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92880917 eV

  energy without entropy =      -10.92810103  energy(sigma->0) =      -10.92857312
  exchange ACFDT corr.  =        -0.00276100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4097: real time      0.4108
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time    135.8517: real time    136.3410
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.0945: real time    135.5863
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    272.2575: real time    273.2420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9365983E-05  (-0.7420239E-05)
 number of electron      12.0000000 magnetization      -0.0000066
 augmentation part       -0.0022775 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.44931486
  -Hartree energ DENC   =      -507.91538373
  -exchange      EXHF   =        26.49712377
  -V(xc)+E(xc)   XCENC  =       -66.89139334
  PAW double counting   =     82687.56197208   -82606.80181889
  entropy T*S    EENTRO =        -0.00070882
  eigenvalues    EBANDS =       -34.73741831
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92881853 eV

  energy without entropy =      -10.92810971  energy(sigma->0) =      -10.92858226
  exchange ACFDT corr.  =        -0.00276104  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1070


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3787       2 -70.4144       3 -70.4097       4 -70.3757
 
 
 
 E-fermi :   2.6636     XC(G=0):  -4.7749     alpha+bet : -8.1680

 Fermi energy:         2.6635925347

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3629      1.00000
      2     -10.0447      1.00000
      3      -7.9917      1.00000
      4      -5.2057      1.00000
      5      -1.8931      1.00000
      6       2.0899      1.00019
      7       4.5334     -0.00000
      8       6.5265     -0.00000
      9       6.7330     -0.00000
     10      10.8520      0.00000
     11      10.8658      0.00000
     12      15.5523      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1149      1.00000
      2      -9.7964      1.00000
      3      -7.7415      1.00000
      4      -4.9509      1.00000
      5      -1.6432      1.00000
      6       2.3350      1.02121
      7       4.7443     -0.00000
      8       6.7326     -0.00000
      9       6.9334     -0.00000
     10      10.9905      0.00000
     11      11.0363      0.00000
     12      12.3286      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1149      1.00000
      2      -9.7964      1.00000
      3      -7.7415      1.00000
      4      -4.9509      1.00000
      5      -1.6432      1.00000
      6       2.3350      1.02121
      7       4.7443     -0.00000
      8       6.7326     -0.00000
      9       6.9334     -0.00000
     10      10.9905      0.00000
     11      11.0363      0.00000
     12      12.3286      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1149      1.00000
      2      -9.7964      1.00000
      3      -7.7415      1.00000
      4      -4.9509      1.00000
      5      -1.6432      1.00000
      6       2.3350      1.02121
      7       4.7443     -0.00000
      8       6.7326     -0.00000
      9       6.9334     -0.00000
     10      10.9905      0.00000
     11      11.0363      0.00000
     12      12.3286      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3706      1.00000
      2      -9.0510      1.00000
      3      -6.9908      1.00000
      4      -4.1887      1.00000
      5      -0.8978      1.00000
      6       3.0351     -0.01226
      7       5.3579     -0.00000
      8       7.2817     -0.00000
      9       7.4685     -0.00000
     10       8.5935      0.00000
     11       9.4425      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3706      1.00000
      2      -9.0510      1.00000
      3      -6.9908      1.00000
      4      -4.1887      1.00000
      5      -0.8978      1.00000
      6       3.0351     -0.01226
      7       5.3579     -0.00000
      8       7.2817     -0.00000
      9       7.4685     -0.00000
     10       8.5935      0.00000
     11       9.4425      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3706      1.00000
      2      -9.0510      1.00000
      3      -6.9908      1.00000
      4      -4.1887      1.00000
      5      -0.8978      1.00000
      6       3.0351     -0.01226
      7       5.3579     -0.00000
      8       7.2817     -0.00000
      9       7.4685     -0.00000
     10       8.5935      0.00000
     11       9.4425      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -7.8070      1.00000
      3      -5.7380      1.00000
      4      -2.9266      1.00000
      5       0.3202      1.00000
      6       3.8688     -0.00000
      7       4.7909     -0.00000
      8       5.8307     -0.00000
      9       6.4768     -0.00000
     10       7.6352     -0.00000
     11       8.3931      0.00000
     12       8.7111      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -7.8070      1.00000
      3      -5.7380      1.00000
      4      -2.9266      1.00000
      5       0.3202      1.00000
      6       3.8688     -0.00000
      7       4.7909     -0.00000
      8       5.8307     -0.00000
      9       6.4768     -0.00000
     10       7.6352     -0.00000
     11       8.3935      0.00000
     12       8.8309      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -7.8070      1.00000
      3      -5.7380      1.00000
      4      -2.9266      1.00000
      5       0.3202      1.00000
      6       3.8688     -0.00000
      7       4.7909     -0.00000
      8       5.8307     -0.00000
      9       6.4768     -0.00000
     10       7.6352     -0.00000
     11       8.3932      0.00000
     12       8.7220      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3837      1.00000
      2      -6.0608      1.00000
      3      -3.9842      1.00000
      4      -1.2199      1.00000
      5       0.7757      1.00000
      6       1.9782      1.00001
      7       2.5358      0.93766
      8       4.2723     -0.00000
      9       5.8029     -0.00000
     10       6.8566     -0.00000
     11       7.9089     -0.00000
     12      10.0626      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3837      1.00000
      2      -6.0608      1.00000
      3      -3.9842      1.00000
      4      -1.2199      1.00000
      5       0.7757      1.00000
      6       1.9782      1.00001
      7       2.5358      0.93766
      8       4.2723     -0.00000
      9       5.8029     -0.00000
     10       6.8566     -0.00000
     11       7.9089     -0.00000
     12      10.0957      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3837      1.00000
      2      -6.0608      1.00000
      3      -3.9842      1.00000
      4      -1.2199      1.00000
      5       0.7757      1.00000
      6       1.9782      1.00001
      7       2.5358      0.93767
      8       4.2723     -0.00000
      9       5.8029     -0.00000
     10       6.8566     -0.00000
     11       7.9089     -0.00000
     12      10.1442      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1309      1.00000
      2      -3.8169      1.00000
      3      -2.3864      1.00000
      4      -1.8428      1.00000
      5      -1.0102      1.00000
      6       0.9270      1.00000
      7       1.5294      1.00000
      8       3.8984     -0.00000
      9       4.2899     -0.00000
     10       6.7681     -0.00000
     11       7.7034     -0.00000
     12       9.7972      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1309      1.00000
      2      -3.8169      1.00000
      3      -2.3864      1.00000
      4      -1.8428      1.00000
      5      -1.0102      1.00000
      6       0.9270      1.00000
      7       1.5294      1.00000
      8       3.8984     -0.00000
      9       4.2899     -0.00000
     10       6.7681     -0.00000
     11       7.7034     -0.00000
     12       9.7972      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1309      1.00000
      2      -3.8169      1.00000
      3      -2.3864      1.00000
      4      -1.8428      1.00000
      5      -1.0102      1.00000
      6       0.9270      1.00000
      7       1.5294      1.00000
      8       3.8984     -0.00000
      9       4.2899     -0.00000
     10       6.7681     -0.00000
     11       7.7034     -0.00000
     12       9.7972      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6187      1.00000
      2      -9.2996      1.00000
      3      -7.2411      1.00000
      4      -4.4424      1.00000
      5      -1.1455      1.00000
      6       2.8080      0.03190
      7       5.1589     -0.00000
      8       7.1336     -0.00000
      9       7.3150     -0.00000
     10      10.4249      0.00000
     11      10.4431      0.00000
     12      11.1799      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6187      1.00000
      2      -9.2996      1.00000
      3      -7.2411      1.00000
      4      -4.4424      1.00000
      5      -1.1455      1.00000
      6       2.8080      0.03190
      7       5.1589     -0.00000
      8       7.1336     -0.00000
      9       7.3150     -0.00000
     10      10.4253      0.00000
     11      10.4425      0.00000
     12      11.2693      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6187      1.00000
      2      -9.2996      1.00000
      3      -7.2411      1.00000
      4      -4.4424      1.00000
      5      -1.1455      1.00000
      6       2.8080      0.03190
      7       5.1589     -0.00000
      8       7.1336     -0.00000
      9       7.3150     -0.00000
     10      10.4249      0.00000
     11      10.4431      0.00000
     12      11.1882      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
      6       3.6793     -0.00000
      7       5.8611     -0.00000
      8       6.6875     -0.00000
      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2769      0.00000
     12       9.1597      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
      6       3.6793     -0.00000
      7       5.8611     -0.00000
      8       6.6875     -0.00000
      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2769      0.00000
     12       9.1597      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
      6       3.6793     -0.00000
      7       5.8611     -0.00000
      8       6.6875     -0.00000
      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2769      0.00000
     12       9.1598      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
      6       3.6793     -0.00000
      7       5.8611     -0.00000
      8       6.6875     -0.00000
      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2769      0.00000
     12       9.1597      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
      6       3.6793     -0.00000
      7       5.8611     -0.00000
      8       6.6875     -0.00000
      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2769      0.00000
     12       9.1598      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
      6       3.6793     -0.00000
      7       5.8611     -0.00000
      8       6.6875     -0.00000
      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2769      0.00000
     12       9.1597      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9311      1.00000
      5       1.2215      1.00000
      6       2.8665     -0.02583
      7       4.1275     -0.00000
      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9311      1.00000
      5       1.2215      1.00000
      6       2.8665     -0.02583
      7       4.1275     -0.00000
      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9311      1.00000
      5       1.2215      1.00000
      6       2.8665     -0.02583
      7       4.1275     -0.00000
      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9311      1.00000
      5       1.2215      1.00000
      6       2.8665     -0.02583
      7       4.1275     -0.00000
      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9311      1.00000
      5       1.2215      1.00000
      6       2.8665     -0.02583
      7       4.1275     -0.00000
      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9311      1.00000
      5       1.2215      1.00000
      6       2.8665     -0.02583
      7       4.1275     -0.00000
      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2916      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2916      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2916      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2916      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2916      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2916      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6618      1.00000
      2      -3.5977      1.00000
      3      -2.3933      1.00000
      4      -2.3041      1.00000
      5      -0.5761      1.00000
      6       0.2696      1.00000
      7       2.5163      0.97198
      8       2.9060     -0.03543
      9       5.3696     -0.00000
     10       5.8695     -0.00000
     11       6.9662     -0.00000
     12       8.1025     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6618      1.00000
      2      -3.5977      1.00000
      3      -2.3933      1.00000
      4      -2.3041      1.00000
      5      -0.5761      1.00000
      6       0.2696      1.00000
      7       2.5163      0.97198
      8       2.9060     -0.03543
      9       5.3696     -0.00000
     10       5.8695     -0.00000
     11       6.9662     -0.00000
     12       8.1025     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6618      1.00000
      2      -3.5977      1.00000
      3      -2.3933      1.00000
      4      -2.3041      1.00000
      5      -0.5761      1.00000
      6       0.2696      1.00000
      7       2.5163      0.97198
      8       2.9060     -0.03543
      9       5.3696     -0.00000
     10       5.8695     -0.00000
     11       6.9662     -0.00000
     12       8.1025     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3824      1.00000
      2      -7.0603      1.00000
      3      -4.9875      1.00000
      4      -2.1769      1.00000
      5       1.0367      1.00000
      6       4.4011     -0.00000
      7       5.0827     -0.00000
      8       5.6355     -0.00000
      9       6.3681     -0.00000
     10       6.5487     -0.00000
     11       7.1379     -0.00000
     12       8.0036     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3824      1.00000
      2      -7.0603      1.00000
      3      -4.9875      1.00000
      4      -2.1769      1.00000
      5       1.0367      1.00000
      6       4.4011     -0.00000
      7       5.0827     -0.00000
      8       5.6355     -0.00000
      9       6.3681     -0.00000
     10       6.5487     -0.00000
     11       7.1379     -0.00000
     12       8.0036     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3824      1.00000
      2      -7.0603      1.00000
      3      -4.9875      1.00000
      4      -2.1769      1.00000
      5       1.0367      1.00000
      6       4.4011     -0.00000
      7       5.0827     -0.00000
      8       5.6355     -0.00000
      9       6.3681     -0.00000
     10       6.5487     -0.00000
     11       7.1379     -0.00000
     12       8.0036     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65045
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65045
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65044
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65045
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65044
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65045
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5394     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6209      1.00000
      7       2.1440      1.00073
      8       3.5394     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5394     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5394     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6363      1.00000
      2      -3.3238      1.00000
      3      -1.2858      1.00000
      4       0.6589      1.00000
      5       0.7333      1.00000
      6       1.3284      1.00000
      7       2.1323      1.00055
      8       2.5780      0.82947
      9       4.0014     -0.00000
     10       4.7263     -0.00000
     11       4.9291     -0.00000
     12       6.8683     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6363      1.00000
      2      -3.3238      1.00000
      3      -1.2858      1.00000
      4       0.6589      1.00000
      5       0.7333      1.00000
      6       1.3284      1.00000
      7       2.1323      1.00055
      8       2.5780      0.82947
      9       4.0014     -0.00000
     10       4.7263     -0.00000
     11       4.9291     -0.00000
     12       6.8699     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6363      1.00000
      2      -3.3238      1.00000
      3      -1.2858      1.00000
      4       0.6589      1.00000
      5       0.7333      1.00000
      6       1.3284      1.00000
      7       2.1323      1.00055
      8       2.5780      0.82947
      9       4.0014     -0.00000
     10       4.7263     -0.00000
     11       4.9291     -0.00000
     12       6.8727     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1799      1.00000
      2      -2.1027      1.00000
      3      -0.9127      1.00000
      4      -0.8691      1.00000
      5       0.5420      1.00000
      6       0.7418      1.00000
      7       1.6267      1.00000
      8       1.8389      1.00000
      9       3.9911     -0.00000
     10       4.3251     -0.00000
     11       4.7161     -0.00000
     12       6.7844     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1799      1.00000
      2      -2.1027      1.00000
      3      -0.9127      1.00000
      4      -0.8691      1.00000
      5       0.5420      1.00000
      6       0.7418      1.00000
      7       1.6267      1.00000
      8       1.8389      1.00000
      9       3.9911     -0.00000
     10       4.3251     -0.00000
     11       4.7161     -0.00000
     12       6.7844     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1799      1.00000
      2      -2.1027      1.00000
      3      -0.9127      1.00000
      4      -0.8691      1.00000
      5       0.5420      1.00000
      6       0.7418      1.00000
      7       1.6267      1.00000
      8       1.8389      1.00000
      9       3.9911     -0.00000
     10       4.3251     -0.00000
     11       4.7161     -0.00000
     12       6.7844     -0.00000
 Fermi energy:         2.6635925347

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3629      1.00000
      2     -10.0447      1.00000
      3      -7.9917      1.00000
      4      -5.2057      1.00000
      5      -1.8931      1.00000
      6       2.0899      1.00019
      7       4.5334     -0.00000
      8       6.5265     -0.00000
      9       6.7330     -0.00000
     10      10.8520      0.00000
     11      10.8658      0.00000
     12      15.5517      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1149      1.00000
      2      -9.7964      1.00000
      3      -7.7415      1.00000
      4      -4.9509      1.00000
      5      -1.6432      1.00000
      6       2.3350      1.02121
      7       4.7443     -0.00000
      8       6.7326     -0.00000
      9       6.9334     -0.00000
     10      10.9905      0.00000
     11      11.0363      0.00000
     12      12.3286      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1149      1.00000
      2      -9.7964      1.00000
      3      -7.7415      1.00000
      4      -4.9509      1.00000
      5      -1.6432      1.00000
      6       2.3350      1.02121
      7       4.7443     -0.00000
      8       6.7326     -0.00000
      9       6.9334     -0.00000
     10      10.9905      0.00000
     11      11.0363      0.00000
     12      12.3286      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1149      1.00000
      2      -9.7964      1.00000
      3      -7.7415      1.00000
      4      -4.9509      1.00000
      5      -1.6432      1.00000
      6       2.3350      1.02121
      7       4.7443     -0.00000
      8       6.7326     -0.00000
      9       6.9334     -0.00000
     10      10.9905      0.00000
     11      11.0363      0.00000
     12      12.3286      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3706      1.00000
      2      -9.0510      1.00000
      3      -6.9908      1.00000
      4      -4.1887      1.00000
      5      -0.8978      1.00000
      6       3.0351     -0.01226
      7       5.3579     -0.00000
      8       7.2817     -0.00000
      9       7.4685     -0.00000
     10       8.5935      0.00000
     11       9.4425      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3706      1.00000
      2      -9.0510      1.00000
      3      -6.9908      1.00000
      4      -4.1887      1.00000
      5      -0.8978      1.00000
      6       3.0351     -0.01226
      7       5.3579     -0.00000
      8       7.2817     -0.00000
      9       7.4685     -0.00000
     10       8.5935      0.00000
     11       9.4425      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3706      1.00000
      2      -9.0510      1.00000
      3      -6.9908      1.00000
      4      -4.1887      1.00000
      5      -0.8978      1.00000
      6       3.0351     -0.01226
      7       5.3579     -0.00000
      8       7.2817     -0.00000
      9       7.4685     -0.00000
     10       8.5935      0.00000
     11       9.4425      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -7.8070      1.00000
      3      -5.7380      1.00000
      4      -2.9266      1.00000
      5       0.3202      1.00000
      6       3.8688     -0.00000
      7       4.7909     -0.00000
      8       5.8307     -0.00000
      9       6.4768     -0.00000
     10       7.6352     -0.00000
     11       8.3929      0.00000
     12       8.6794      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -7.8070      1.00000
      3      -5.7380      1.00000
      4      -2.9266      1.00000
      5       0.3202      1.00000
      6       3.8688     -0.00000
      7       4.7909     -0.00000
      8       5.8307     -0.00000
      9       6.4768     -0.00000
     10       7.6352     -0.00000
     11       8.3929      0.00000
     12       8.6794      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -7.8070      1.00000
      3      -5.7380      1.00000
      4      -2.9266      1.00000
      5       0.3202      1.00000
      6       3.8688     -0.00000
      7       4.7909     -0.00000
      8       5.8307     -0.00000
      9       6.4768     -0.00000
     10       7.6352     -0.00000
     11       8.3929      0.00000
     12       8.6794      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3837      1.00000
      2      -6.0608      1.00000
      3      -3.9842      1.00000
      4      -1.2199      1.00000
      5       0.7757      1.00000
      6       1.9782      1.00001
      7       2.5358      0.93767
      8       4.2723     -0.00000
      9       5.8028     -0.00000
     10       6.8566     -0.00000
     11       7.9089     -0.00000
     12       9.8824      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3837      1.00000
      2      -6.0608      1.00000
      3      -3.9842      1.00000
      4      -1.2199      1.00000
      5       0.7757      1.00000
      6       1.9782      1.00001
      7       2.5358      0.93767
      8       4.2723     -0.00000
      9       5.8028     -0.00000
     10       6.8566     -0.00000
     11       7.9089     -0.00000
     12      10.0642      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3837      1.00000
      2      -6.0608      1.00000
      3      -3.9842      1.00000
      4      -1.2199      1.00000
      5       0.7757      1.00000
      6       1.9782      1.00001
      7       2.5358      0.93767
      8       4.2723     -0.00000
      9       5.8028     -0.00000
     10       6.8566     -0.00000
     11       7.9089     -0.00000
     12       9.9416      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1309      1.00000
      2      -3.8169      1.00000
      3      -2.3864      1.00000
      4      -1.8428      1.00000
      5      -1.0102      1.00000
      6       0.9270      1.00000
      7       1.5294      1.00000
      8       3.8984     -0.00000
      9       4.2899     -0.00000
     10       6.7681     -0.00000
     11       7.7034     -0.00000
     12       9.7972      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1309      1.00000
      2      -3.8169      1.00000
      3      -2.3864      1.00000
      4      -1.8428      1.00000
      5      -1.0102      1.00000
      6       0.9270      1.00000
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      8       3.8984     -0.00000
      9       4.2899     -0.00000
     10       6.7681     -0.00000
     11       7.7034     -0.00000
     12       9.7972      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1309      1.00000
      2      -3.8169      1.00000
      3      -2.3864      1.00000
      4      -1.8428      1.00000
      5      -1.0102      1.00000
      6       0.9270      1.00000
      7       1.5294      1.00000
      8       3.8984     -0.00000
      9       4.2899     -0.00000
     10       6.7681     -0.00000
     11       7.7034     -0.00000
     12       9.7972      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6188      1.00000
      2      -9.2996      1.00000
      3      -7.2412      1.00000
      4      -4.4424      1.00000
      5      -1.1455      1.00000
      6       2.8080      0.03192
      7       5.1589     -0.00000
      8       7.1336     -0.00000
      9       7.3150     -0.00000
     10      10.4249      0.00000
     11      10.4431      0.00000
     12      11.1815      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6188      1.00000
      2      -9.2996      1.00000
      3      -7.2412      1.00000
      4      -4.4424      1.00000
      5      -1.1455      1.00000
      6       2.8080      0.03192
      7       5.1589     -0.00000
      8       7.1336     -0.00000
      9       7.3150     -0.00000
     10      10.4249      0.00000
     11      10.4431      0.00000
     12      11.1802      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6188      1.00000
      2      -9.2996      1.00000
      3      -7.2412      1.00000
      4      -4.4424      1.00000
      5      -1.1455      1.00000
      6       2.8080      0.03192
      7       5.1589     -0.00000
      8       7.1336     -0.00000
      9       7.3150     -0.00000
     10      10.4249      0.00000
     11      10.4431      0.00000
     12      11.1873      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
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      8       6.6875     -0.00000
      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2693      0.00000
     12       9.1195      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
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      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2693      0.00000
     12       9.1228      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
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      9       7.7127     -0.00000
     10       7.9482     -0.00000
     11       8.2693      0.00000
     12       9.1215      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
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     10       7.9482     -0.00000
     11       8.2693      0.00000
     12       9.1195      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
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     10       7.9482     -0.00000
     11       8.2693      0.00000
     12       9.1191      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6257      1.00000
      2      -8.3051      1.00000
      3      -6.2397      1.00000
      4      -3.4300      1.00000
      5      -0.1599      1.00000
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     10       7.9482     -0.00000
     11       8.2693      0.00000
     12       9.1201      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9312      1.00000
      5       1.2215      1.00000
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     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
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      5       1.2215      1.00000
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     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
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     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
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     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9312      1.00000
      5       1.2215      1.00000
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      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1328      1.00000
      2      -6.8103      1.00000
      3      -4.7360      1.00000
      4      -1.9312      1.00000
      5       1.2215      1.00000
      6       2.8665     -0.02583
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      8       5.2236     -0.00000
      9       6.0489     -0.00000
     10       7.2274     -0.00000
     11       7.8412     -0.00000
     12       8.4709      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
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      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2912      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
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      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2912      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
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      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2912      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
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      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2912      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2913      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1344      1.00000
      2      -4.8133      1.00000
      3      -2.7459      1.00000
      4      -0.7492      1.00000
      5      -0.0439      1.00000
      6       1.0022      1.00000
      7       2.8301      0.00255
      8       3.4032     -0.00000
      9       5.4089     -0.00000
     10       6.6751     -0.00000
     11       7.3397     -0.00000
     12       8.2912      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6618      1.00000
      2      -3.5977      1.00000
      3      -2.3933      1.00000
      4      -2.3041      1.00000
      5      -0.5761      1.00000
      6       0.2696      1.00000
      7       2.5163      0.97199
      8       2.9060     -0.03543
      9       5.3696     -0.00000
     10       5.8695     -0.00000
     11       6.9662     -0.00000
     12       8.1025     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6618      1.00000
      2      -3.5977      1.00000
      3      -2.3933      1.00000
      4      -2.3041      1.00000
      5      -0.5761      1.00000
      6       0.2696      1.00000
      7       2.5163      0.97199
      8       2.9060     -0.03543
      9       5.3696     -0.00000
     10       5.8695     -0.00000
     11       6.9662     -0.00000
     12       8.1025     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6618      1.00000
      2      -3.5977      1.00000
      3      -2.3933      1.00000
      4      -2.3041      1.00000
      5      -0.5761      1.00000
      6       0.2696      1.00000
      7       2.5163      0.97199
      8       2.9060     -0.03543
      9       5.3696     -0.00000
     10       5.8695     -0.00000
     11       6.9662     -0.00000
     12       8.1025     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3824      1.00000
      2      -7.0603      1.00000
      3      -4.9875      1.00000
      4      -2.1769      1.00000
      5       1.0367      1.00000
      6       4.4011     -0.00000
      7       5.0827     -0.00000
      8       5.6355     -0.00000
      9       6.3681     -0.00000
     10       6.5487     -0.00000
     11       7.1379     -0.00000
     12       8.0036     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3824      1.00000
      2      -7.0603      1.00000
      3      -4.9875      1.00000
      4      -2.1769      1.00000
      5       1.0367      1.00000
      6       4.4011     -0.00000
      7       5.0827     -0.00000
      8       5.6355     -0.00000
      9       6.3681     -0.00000
     10       6.5487     -0.00000
     11       7.1379     -0.00000
     12       8.0036     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3824      1.00000
      2      -7.0603      1.00000
      3      -4.9875      1.00000
      4      -2.1769      1.00000
      5       1.0367      1.00000
      6       4.4011     -0.00000
      7       5.0827     -0.00000
      8       5.6355     -0.00000
      9       6.3681     -0.00000
     10       6.5487     -0.00000
     11       7.1379     -0.00000
     12       8.0036     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65048
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65048
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65048
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65048
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65048
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6366      1.00000
      2      -5.3145      1.00000
      3      -3.2398      1.00000
      4      -0.4970      1.00000
      5       1.4844      1.00000
      6       2.6281      0.65048
      7       3.2004     -0.00049
      8       4.2325     -0.00000
      9       4.7908     -0.00000
     10       5.5624     -0.00000
     11       6.6610     -0.00000
     12       7.3701     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3843      1.00000
      2      -3.0760      1.00000
      3      -1.6490      1.00000
      4      -1.1231      1.00000
      5      -0.2833      1.00000
      6       1.6208      1.00000
      7       2.1440      1.00073
      8       3.5393     -0.00000
      9       4.4714     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0926     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6363      1.00000
      2      -3.3238      1.00000
      3      -1.2858      1.00000
      4       0.6589      1.00000
      5       0.7333      1.00000
      6       1.3284      1.00000
      7       2.1323      1.00055
      8       2.5780      0.82949
      9       4.0014     -0.00000
     10       4.7263     -0.00000
     11       4.9291     -0.00000
     12       6.8696     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6363      1.00000
      2      -3.3238      1.00000
      3      -1.2858      1.00000
      4       0.6589      1.00000
      5       0.7333      1.00000
      6       1.3284      1.00000
      7       2.1323      1.00055
      8       2.5780      0.82949
      9       4.0014     -0.00000
     10       4.7263     -0.00000
     11       4.9291     -0.00000
     12       6.8681     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6363      1.00000
      2      -3.3238      1.00000
      3      -1.2858      1.00000
      4       0.6589      1.00000
      5       0.7333      1.00000
      6       1.3284      1.00000
      7       2.1323      1.00055
      8       2.5780      0.82949
      9       4.0014     -0.00000
     10       4.7263     -0.00000
     11       4.9291     -0.00000
     12       6.8681     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1799      1.00000
      2      -2.1027      1.00000
      3      -0.9127      1.00000
      4      -0.8691      1.00000
      5       0.5420      1.00000
      6       0.7418      1.00000
      7       1.6267      1.00000
      8       1.8389      1.00000
      9       3.9911     -0.00000
     10       4.3251     -0.00000
     11       4.7161     -0.00000
     12       6.7844     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1799      1.00000
      2      -2.1027      1.00000
      3      -0.9127      1.00000
      4      -0.8691      1.00000
      5       0.5420      1.00000
      6       0.7418      1.00000
      7       1.6267      1.00000
      8       1.8389      1.00000
      9       3.9911     -0.00000
     10       4.3251     -0.00000
     11       4.7161     -0.00000
     12       6.7844     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1799      1.00000
      2      -2.1027      1.00000
      3      -0.9127      1.00000
      4      -0.8691      1.00000
      5       0.5420      1.00000
      6       0.7418      1.00000
      7       1.6267      1.00000
      8       1.8389      1.00000
      9       3.9911     -0.00000
     10       4.3251     -0.00000
     11       4.7161     -0.00000
     12       6.7844     -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  15.775  -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   1.881  -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
117.767 -62.886   0.000  -0.311  -0.000  -0.000   0.012   0.000
-62.886  33.581  -0.000   0.156   0.000   0.000  -0.005  -0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.311   0.156  -0.000   1.650   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
  0.012  -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
 -0.001   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      0.0009: real time      0.0009
    FORHF :  cpu time     99.2377: real time     99.5926
    FORNL :  cpu time      0.1985: real time      0.1999
    FORCOR:  cpu time      1.2065: real time      1.2091
    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
 -----------------------------------------------------------------------------------------------
   0.240E-05 0.288E-05 0.156E+03   0.446E-13 0.301E-13 -.155E+03   -.263E-05 -.261E-05 -.955E+00
   0.363E-06 -.325E-05 0.512E+02   -.134E-12 -.770E-13 -.517E+02   -.204E-06 0.345E-05 0.486E+00
   0.111E-05 0.396E-05 -.514E+02   0.140E-12 0.754E-13 0.518E+02   -.879E-06 -.499E-05 -.465E+00
   0.267E-05 0.797E-05 -.156E+03   -.461E-13 -.291E-13 0.155E+03   -.387E-05 -.827E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   0.661E-05 0.121E-04 -.609E-02   0.416E-14 -.674E-15 0.000E+00   -.759E-05 -.124E-04 -.175E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.044146
      1.42873      0.82488      2.33022         0.000000      0.000000      0.002793
      2.85746      1.64976      4.66987         0.000001     -0.000000      0.014464
      0.00000      0.00000      7.00457        -0.000002     -0.000000      0.026888
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.008320


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92881853 eV

  energy  without entropy=      -10.92810971  energy(sigma->0) =      -10.92858226
 
 d Force = 0.1454289E-03[ 0.126E-03, 0.165E-03]  d Energy = 0.1572048E-03-0.118E-04
 d Force = 0.7588556E+00[ 0.758E+00, 0.759E+00]  d Ewald  = 0.7588556E+00-0.275E-07


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


    POTLOK:  cpu time      1.2054: real time      1.2081


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.453E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1779
 eigenvalue spectrum of G is  3.1779


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


    WAVPRE:  cpu time      0.0036: real time      0.0494
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0317: real time      0.0318
    POTLOK:  cpu time      1.2059: real time      1.2086
    EDDIAG:  cpu time    136.5327: real time    137.0496
    CHARGE:  cpu time      0.1028: real time      0.1033
 writing wavefunctions
     LOOP+:  cpu time   1333.5779: real time   1338.6152


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


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7942: real time      0.7956
    TRIAL :  cpu time    136.2507: real time    136.7531
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    137.5623: real time    138.0687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2604385E-04  (-0.7733844E-04)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part       -0.0022968 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.07474176
  -Hartree energ DENC   =      -507.68898344
  -exchange      EXHF   =        26.49567592
  -V(xc)+E(xc)   XCENC  =       -66.89187046
  PAW double counting   =     82691.73888728   -82610.97858997
  entropy T*S    EENTRO =        -0.00069315
  eigenvalues    EBANDS =       -34.58737764
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92878312 eV

  energy without entropy =      -10.92808997  energy(sigma->0) =      -10.92855207
  exchange ACFDT corr.  =        -0.00273165  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4086: real time      0.4100
    SETDIJ:  cpu time      0.7936: real time      0.7953
    TRIAL :  cpu time    135.6013: real time    136.1082
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    136.9094: real time    137.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5129593E-04  (-0.3603231E-04)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part       -0.0022935 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.07474176
  -Hartree energ DENC   =      -507.56142892
  -exchange      EXHF   =        26.49489353
  -V(xc)+E(xc)   XCENC  =       -66.89214489
  PAW double counting   =     82694.81501173   -82614.05467565
  entropy T*S    EENTRO =        -0.00069039
  eigenvalues    EBANDS =       -34.71397197
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92883442 eV

  energy without entropy =      -10.92814403  energy(sigma->0) =      -10.92860429
  exchange ACFDT corr.  =        -0.00272264  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4086: real time      0.4097
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time    135.2856: real time    135.7812
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.5924: real time    137.0914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2272637E-04  (-0.2501389E-04)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part       -0.0022921 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.07474176
  -Hartree energ DENC   =      -507.47548200
  -exchange      EXHF   =        26.49426107
  -V(xc)+E(xc)   XCENC  =       -66.89236445
  PAW double counting   =     82700.14757427   -82619.38722973
  entropy T*S    EENTRO =        -0.00069314
  eigenvalues    EBANDS =       -34.79910083
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92885714 eV

  energy without entropy =      -10.92816400  energy(sigma->0) =      -10.92862610
  exchange ACFDT corr.  =        -0.00271759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4106
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time    136.2219: real time    136.7293
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.5321: real time    138.0427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889581E-04  (-0.1703650E-04)
 number of electron      12.0000000 magnetization      -0.0000063
 augmentation part       -0.0022917 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.07474176
  -Hartree energ DENC   =      -507.48339619
  -exchange      EXHF   =        26.49412714
  -V(xc)+E(xc)   XCENC  =       -66.89241051
  PAW double counting   =     82706.02898895   -82625.26867904
  entropy T*S    EENTRO =        -0.00069691
  eigenvalues    EBANDS =       -34.79098817
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92887604 eV

  energy without entropy =      -10.92817913  energy(sigma->0) =      -10.92864374
  exchange ACFDT corr.  =        -0.00271944  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time    136.3499: real time    136.8613
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.6603: real time    138.1749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1220747E-04  (-0.7864905E-05)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0022910 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.07474176
  -Hartree energ DENC   =      -507.52890245
  -exchange      EXHF   =        26.49428167
  -V(xc)+E(xc)   XCENC  =       -66.89235634
  PAW double counting   =     82711.94555484   -82631.18526952
  entropy T*S    EENTRO =        -0.00069786
  eigenvalues    EBANDS =       -34.74567446
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92888825 eV

  energy without entropy =      -10.92819039  energy(sigma->0) =      -10.92865563
  exchange ACFDT corr.  =        -0.00272332  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4074: real time      0.4086
    SETDIJ:  cpu time      0.7919: real time      0.7935
    TRIAL :  cpu time    136.3162: real time    136.8196
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.8478: real time    136.3541
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    273.4686: real time    274.4815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5532293E-05  (-0.4521310E-05)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0022893 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.07474176
  -Hartree energ DENC   =      -507.55396999
  -exchange      EXHF   =        26.49446648
  -V(xc)+E(xc)   XCENC  =       -66.89230264
  PAW double counting   =     82717.82116385   -82637.06090571
  entropy T*S    EENTRO =        -0.00069624
  eigenvalues    EBANDS =       -34.72078966
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92889378 eV

  energy without entropy =      -10.92819754  energy(sigma->0) =      -10.92866170
  exchange ACFDT corr.  =        -0.00272462  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0191


 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 -70.4106       3 -70.4112       4 -70.3793
 
 
 
 E-fermi :   2.6639     XC(G=0):  -4.7755     alpha+bet : -8.1680

 Fermi energy:         2.6639092549

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2     -10.0438      1.00000
      3      -7.9904      1.00000
      4      -5.2072      1.00000
      5      -1.8933      1.00000
      6       2.0870      1.00018
      7       4.5319     -0.00000
      8       6.5258     -0.00000
      9       6.7309     -0.00000
     10      10.8511      0.00000
     11      10.8644      0.00000
     12      15.5562      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1111      1.00000
      2      -9.7955      1.00000
      3      -7.7402      1.00000
      4      -4.9523      1.00000
      5      -1.6434      1.00000
      6       2.3322      1.02040
      7       4.7428     -0.00000
      8       6.7319     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0353      0.00000
     12      12.3318      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1111      1.00000
      2      -9.7955      1.00000
      3      -7.7402      1.00000
      4      -4.9523      1.00000
      5      -1.6434      1.00000
      6       2.3322      1.02040
      7       4.7428     -0.00000
      8       6.7319     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0353      0.00000
     12      12.3318      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1111      1.00000
      2      -9.7955      1.00000
      3      -7.7402      1.00000
      4      -4.9523      1.00000
      5      -1.6434      1.00000
      6       2.3322      1.02040
      7       4.7428     -0.00000
      8       6.7319     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0353      0.00000
     12      12.3318      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9895      1.00000
      4      -4.1902      1.00000
      5      -0.8979      1.00000
      6       3.0324     -0.01285
      7       5.3564     -0.00000
      8       7.2814     -0.00000
      9       7.4671     -0.00000
     10       8.5963      0.00000
     11       9.4433      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9895      1.00000
      4      -4.1902      1.00000
      5      -0.8979      1.00000
      6       3.0324     -0.01285
      7       5.3564     -0.00000
      8       7.2814     -0.00000
      9       7.4671     -0.00000
     10       8.5963      0.00000
     11       9.4433      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9895      1.00000
      4      -4.1902      1.00000
      5      -0.8979      1.00000
      6       3.0324     -0.01285
      7       5.3564     -0.00000
      8       7.2814     -0.00000
      9       7.4671     -0.00000
     10       8.5963      0.00000
     11       9.4433      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1245      1.00000
      2      -7.8061      1.00000
      3      -5.7367      1.00000
      4      -2.9280      1.00000
      5       0.3202      1.00000
      6       3.8687     -0.00000
      7       4.7922     -0.00000
      8       5.8313     -0.00000
      9       6.4757     -0.00000
     10       7.6365     -0.00000
     11       8.3922      0.00000
     12       8.6885      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1245      1.00000
      2      -7.8061      1.00000
      3      -5.7367      1.00000
      4      -2.9280      1.00000
      5       0.3202      1.00000
      6       3.8687     -0.00000
      7       4.7922     -0.00000
      8       5.8313     -0.00000
      9       6.4757     -0.00000
     10       7.6365     -0.00000
     11       8.3924      0.00000
     12       8.7274      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1245      1.00000
      2      -7.8061      1.00000
      3      -5.7367      1.00000
      4      -2.9280      1.00000
      5       0.3202      1.00000
      6       3.8687     -0.00000
      7       4.7922     -0.00000
      8       5.8313     -0.00000
      9       6.4757     -0.00000
     10       7.6365     -0.00000
     11       8.3922      0.00000
     12       8.6926      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3799      1.00000
      2      -6.0598      1.00000
      3      -3.9827      1.00000
      4      -1.2211      1.00000
      5       0.7793      1.00000
      6       1.9790      1.00001
      7       2.5360      0.93814
      8       4.2737     -0.00000
      9       5.8006     -0.00000
     10       6.8552     -0.00000
     11       7.9076     -0.00000
     12      10.0397      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3799      1.00000
      2      -6.0598      1.00000
      3      -3.9827      1.00000
      4      -1.2211      1.00000
      5       0.7793      1.00000
      6       1.9790      1.00001
      7       2.5360      0.93814
      8       4.2737     -0.00000
      9       5.8006     -0.00000
     10       6.8552     -0.00000
     11       7.9076     -0.00000
     12      10.0780      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3799      1.00000
      2      -6.0598      1.00000
      3      -3.9827      1.00000
      4      -1.2211      1.00000
      5       0.7793      1.00000
      6       1.9790      1.00001
      7       2.5360      0.93814
      8       4.2737     -0.00000
      9       5.8006     -0.00000
     10       6.8552     -0.00000
     11       7.9076     -0.00000
     12      10.1358      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1269      1.00000
      2      -3.8159      1.00000
      3      -2.3824      1.00000
      4      -1.8412      1.00000
      5      -1.0094      1.00000
      6       0.9274      1.00000
      7       1.5289      1.00000
      8       3.8971     -0.00000
      9       4.2898     -0.00000
     10       6.7678     -0.00000
     11       7.7013     -0.00000
     12       9.8010      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1269      1.00000
      2      -3.8159      1.00000
      3      -2.3824      1.00000
      4      -1.8412      1.00000
      5      -1.0094      1.00000
      6       0.9274      1.00000
      7       1.5289      1.00000
      8       3.8971     -0.00000
      9       4.2898     -0.00000
     10       6.7678     -0.00000
     11       7.7013     -0.00000
     12       9.8010      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1269      1.00000
      2      -3.8159      1.00000
      3      -2.3824      1.00000
      4      -1.8412      1.00000
      5      -1.0094      1.00000
      6       0.9274      1.00000
      7       1.5289      1.00000
      8       3.8971     -0.00000
      9       4.2898     -0.00000
     10       6.7678     -0.00000
     11       7.7013     -0.00000
     12       9.8010      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2987      1.00000
      3      -7.2398      1.00000
      4      -4.4439      1.00000
      5      -1.1456      1.00000
      6       2.8053      0.03765
      7       5.1574     -0.00000
      8       7.1330     -0.00000
      9       7.3131     -0.00000
     10      10.4283      0.00000
     11      10.4464      0.00000
     12      11.1793      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2987      1.00000
      3      -7.2398      1.00000
      4      -4.4439      1.00000
      5      -1.1456      1.00000
      6       2.8053      0.03765
      7       5.1574     -0.00000
      8       7.1330     -0.00000
      9       7.3131     -0.00000
     10      10.4285      0.00000
     11      10.4459      0.00000
     12      11.2656      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2987      1.00000
      3      -7.2398      1.00000
      4      -4.4439      1.00000
      5      -1.1456      1.00000
      6       2.8053      0.03765
      7       5.1574     -0.00000
      8       7.1330     -0.00000
      9       7.3131     -0.00000
     10      10.4283      0.00000
     11      10.4464      0.00000
     12      11.1869      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2727      0.00000
     12       9.1541      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2727      0.00000
     12       9.1541      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2727      0.00000
     12       9.1541      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2727      0.00000
     12       9.1541      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2727      0.00000
     12       9.1541      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2727      0.00000
     12       9.1541      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2910      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2911      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2911      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2911      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2911      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2911      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6580      1.00000
      2      -3.5936      1.00000
      3      -2.3922      1.00000
      4      -2.3032      1.00000
      5      -0.5745      1.00000
      6       0.2708      1.00000
      7       2.5148      0.97492
      8       2.9047     -0.03536
      9       5.3700     -0.00000
     10       5.8692     -0.00000
     11       6.9693     -0.00000
     12       8.1027     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6580      1.00000
      2      -3.5936      1.00000
      3      -2.3922      1.00000
      4      -2.3032      1.00000
      5      -0.5745      1.00000
      6       0.2708      1.00000
      7       2.5148      0.97492
      8       2.9047     -0.03536
      9       5.3700     -0.00000
     10       5.8692     -0.00000
     11       6.9693     -0.00000
     12       8.1027     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6580      1.00000
      2      -3.5936      1.00000
      3      -2.3922      1.00000
      4      -2.3032      1.00000
      5      -0.5745      1.00000
      6       0.2708      1.00000
      7       2.5148      0.97492
      8       2.9047     -0.03536
      9       5.3700     -0.00000
     10       5.8692     -0.00000
     11       6.9693     -0.00000
     12       8.1027     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3785      1.00000
      2      -7.0594      1.00000
      3      -4.9861      1.00000
      4      -2.1783      1.00000
      5       1.0368      1.00000
      6       4.4014     -0.00000
      7       5.0861     -0.00000
      8       5.6371     -0.00000
      9       6.3690     -0.00000
     10       6.5491     -0.00000
     11       7.1369     -0.00000
     12       8.0051     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3785      1.00000
      2      -7.0594      1.00000
      3      -4.9861      1.00000
      4      -2.1783      1.00000
      5       1.0368      1.00000
      6       4.4014     -0.00000
      7       5.0861     -0.00000
      8       5.6371     -0.00000
      9       6.3690     -0.00000
     10       6.5491     -0.00000
     11       7.1369     -0.00000
     12       8.0051     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3785      1.00000
      2      -7.0594      1.00000
      3      -4.9861      1.00000
      4      -2.1783      1.00000
      5       1.0368      1.00000
      6       4.4014     -0.00000
      7       5.0861     -0.00000
      8       5.6371     -0.00000
      9       6.3690     -0.00000
     10       6.5491     -0.00000
     11       7.1369     -0.00000
     12       8.0051     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64809
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64809
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64809
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64809
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64809
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64809
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6324      1.00000
      2      -3.3229      1.00000
      3      -1.2842      1.00000
      4       0.6619      1.00000
      5       0.7371      1.00000
      6       1.3293      1.00000
      7       2.1331      1.00056
      8       2.5783      0.82989
      9       4.0026     -0.00000
     10       4.7266     -0.00000
     11       4.9297     -0.00000
     12       6.8669     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6324      1.00000
      2      -3.3229      1.00000
      3      -1.2842      1.00000
      4       0.6619      1.00000
      5       0.7371      1.00000
      6       1.3293      1.00000
      7       2.1331      1.00056
      8       2.5783      0.82990
      9       4.0026     -0.00000
     10       4.7266     -0.00000
     11       4.9297     -0.00000
     12       6.8684     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6324      1.00000
      2      -3.3229      1.00000
      3      -1.2842      1.00000
      4       0.6619      1.00000
      5       0.7371      1.00000
      6       1.3293      1.00000
      7       2.1331      1.00056
      8       2.5783      0.82989
      9       4.0026     -0.00000
     10       4.7266     -0.00000
     11       4.9297     -0.00000
     12       6.8707     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0985      1.00000
      3      -0.9116      1.00000
      4      -0.8681      1.00000
      5       0.5460      1.00000
      6       0.7436      1.00000
      7       1.6280      1.00000
      8       1.8396      1.00000
      9       3.9914     -0.00000
     10       4.3238     -0.00000
     11       4.7153     -0.00000
     12       6.7830     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0985      1.00000
      3      -0.9116      1.00000
      4      -0.8681      1.00000
      5       0.5460      1.00000
      6       0.7436      1.00000
      7       1.6280      1.00000
      8       1.8396      1.00000
      9       3.9914     -0.00000
     10       4.3238     -0.00000
     11       4.7153     -0.00000
     12       6.7830     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0985      1.00000
      3      -0.9116      1.00000
      4      -0.8681      1.00000
      5       0.5460      1.00000
      6       0.7436      1.00000
      7       1.6280      1.00000
      8       1.8396      1.00000
      9       3.9914     -0.00000
     10       4.3238     -0.00000
     11       4.7153     -0.00000
     12       6.7830     -0.00000
 Fermi energy:         2.6639092549

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2     -10.0438      1.00000
      3      -7.9904      1.00000
      4      -5.2072      1.00000
      5      -1.8933      1.00000
      6       2.0870      1.00018
      7       4.5319     -0.00000
      8       6.5258     -0.00000
      9       6.7309     -0.00000
     10      10.8511      0.00000
     11      10.8644      0.00000
     12      15.5558      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1111      1.00000
      2      -9.7955      1.00000
      3      -7.7402      1.00000
      4      -4.9523      1.00000
      5      -1.6434      1.00000
      6       2.3322      1.02040
      7       4.7428     -0.00000
      8       6.7319     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0353      0.00000
     12      12.3318      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1111      1.00000
      2      -9.7955      1.00000
      3      -7.7402      1.00000
      4      -4.9523      1.00000
      5      -1.6434      1.00000
      6       2.3322      1.02040
      7       4.7428     -0.00000
      8       6.7319     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0353      0.00000
     12      12.3318      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1111      1.00000
      2      -9.7955      1.00000
      3      -7.7402      1.00000
      4      -4.9523      1.00000
      5      -1.6434      1.00000
      6       2.3322      1.02040
      7       4.7428     -0.00000
      8       6.7319     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0353      0.00000
     12      12.3318      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0502      1.00000
      3      -6.9895      1.00000
      4      -4.1902      1.00000
      5      -0.8979      1.00000
      6       3.0324     -0.01285
      7       5.3564     -0.00000
      8       7.2814     -0.00000
      9       7.4671     -0.00000
     10       8.5963      0.00000
     11       9.4433      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0502      1.00000
      3      -6.9895      1.00000
      4      -4.1902      1.00000
      5      -0.8979      1.00000
      6       3.0324     -0.01285
      7       5.3564     -0.00000
      8       7.2814     -0.00000
      9       7.4671     -0.00000
     10       8.5963      0.00000
     11       9.4433      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0502      1.00000
      3      -6.9895      1.00000
      4      -4.1902      1.00000
      5      -0.8979      1.00000
      6       3.0324     -0.01285
      7       5.3564     -0.00000
      8       7.2814     -0.00000
      9       7.4671     -0.00000
     10       8.5963      0.00000
     11       9.4433      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1245      1.00000
      2      -7.8061      1.00000
      3      -5.7367      1.00000
      4      -2.9280      1.00000
      5       0.3202      1.00000
      6       3.8687     -0.00000
      7       4.7922     -0.00000
      8       5.8313     -0.00000
      9       6.4757     -0.00000
     10       7.6365     -0.00000
     11       8.3921      0.00000
     12       8.6775      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1245      1.00000
      2      -7.8061      1.00000
      3      -5.7367      1.00000
      4      -2.9280      1.00000
      5       0.3202      1.00000
      6       3.8687     -0.00000
      7       4.7922     -0.00000
      8       5.8313     -0.00000
      9       6.4757     -0.00000
     10       7.6365     -0.00000
     11       8.3921      0.00000
     12       8.6775      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1245      1.00000
      2      -7.8061      1.00000
      3      -5.7367      1.00000
      4      -2.9280      1.00000
      5       0.3202      1.00000
      6       3.8687     -0.00000
      7       4.7922     -0.00000
      8       5.8313     -0.00000
      9       6.4757     -0.00000
     10       7.6365     -0.00000
     11       8.3921      0.00000
     12       8.6775      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3799      1.00000
      2      -6.0599      1.00000
      3      -3.9827      1.00000
      4      -1.2211      1.00000
      5       0.7793      1.00000
      6       1.9790      1.00001
      7       2.5360      0.93815
      8       4.2737     -0.00000
      9       5.8006     -0.00000
     10       6.8552     -0.00000
     11       7.9076     -0.00000
     12       9.8461      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3799      1.00000
      2      -6.0599      1.00000
      3      -3.9827      1.00000
      4      -1.2211      1.00000
      5       0.7793      1.00000
      6       1.9790      1.00001
      7       2.5360      0.93815
      8       4.2737     -0.00000
      9       5.8006     -0.00000
     10       6.8552     -0.00000
     11       7.9076     -0.00000
     12      10.0415      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3799      1.00000
      2      -6.0599      1.00000
      3      -3.9827      1.00000
      4      -1.2211      1.00000
      5       0.7793      1.00000
      6       1.9790      1.00001
      7       2.5360      0.93815
      8       4.2737     -0.00000
      9       5.8006     -0.00000
     10       6.8552     -0.00000
     11       7.9076     -0.00000
     12       9.9072      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1269      1.00000
      2      -3.8160      1.00000
      3      -2.3824      1.00000
      4      -1.8412      1.00000
      5      -1.0094      1.00000
      6       0.9274      1.00000
      7       1.5289      1.00000
      8       3.8971     -0.00000
      9       4.2898     -0.00000
     10       6.7678     -0.00000
     11       7.7013     -0.00000
     12       9.8010      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1269      1.00000
      2      -3.8160      1.00000
      3      -2.3824      1.00000
      4      -1.8412      1.00000
      5      -1.0094      1.00000
      6       0.9274      1.00000
      7       1.5289      1.00000
      8       3.8971     -0.00000
      9       4.2898     -0.00000
     10       6.7678     -0.00000
     11       7.7013     -0.00000
     12       9.8010      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1269      1.00000
      2      -3.8160      1.00000
      3      -2.3824      1.00000
      4      -1.8412      1.00000
      5      -1.0094      1.00000
      6       0.9274      1.00000
      7       1.5289      1.00000
      8       3.8971     -0.00000
      9       4.2898     -0.00000
     10       6.7678     -0.00000
     11       7.7013     -0.00000
     12       9.8010      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2987      1.00000
      3      -7.2398      1.00000
      4      -4.4439      1.00000
      5      -1.1456      1.00000
      6       2.8053      0.03766
      7       5.1574     -0.00000
      8       7.1330     -0.00000
      9       7.3131     -0.00000
     10      10.4283      0.00000
     11      10.4464      0.00000
     12      11.1808      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2987      1.00000
      3      -7.2398      1.00000
      4      -4.4439      1.00000
      5      -1.1456      1.00000
      6       2.8053      0.03766
      7       5.1574     -0.00000
      8       7.1330     -0.00000
      9       7.3131     -0.00000
     10      10.4283      0.00000
     11      10.4464      0.00000
     12      11.1796      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2987      1.00000
      3      -7.2398      1.00000
      4      -4.4439      1.00000
      5      -1.1456      1.00000
      6       2.8053      0.03766
      7       5.1574     -0.00000
      8       7.1330     -0.00000
      9       7.3131     -0.00000
     10      10.4283      0.00000
     11      10.4464      0.00000
     12      11.1861      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2684      0.00000
     12       9.1215      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2684      0.00000
     12       9.1245      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2684      0.00000
     12       9.1234      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2684      0.00000
     12       9.1216      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2684      0.00000
     12       9.1213      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6218      1.00000
      2      -8.3042      1.00000
      3      -6.2383      1.00000
      4      -3.4315      1.00000
      5      -0.1599      1.00000
      6       3.6770     -0.00000
      7       5.8604     -0.00000
      8       6.6900     -0.00000
      9       7.7133     -0.00000
     10       7.9479     -0.00000
     11       8.2684      0.00000
     12       9.1221      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1289      1.00000
      2      -6.8094      1.00000
      3      -4.7346      1.00000
      4      -1.9325      1.00000
      5       1.2218      1.00000
      6       2.8699     -0.02687
      7       4.1283     -0.00000
      8       5.2215     -0.00000
      9       6.0504     -0.00000
     10       7.2266     -0.00000
     11       7.8434     -0.00000
     12       8.4704      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2907      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
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      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2907      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2907      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2907      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2908      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1305      1.00000
      2      -4.8124      1.00000
      3      -2.7444      1.00000
      4      -0.7458      1.00000
      5      -0.0441      1.00000
      6       1.0025      1.00000
      7       2.8313      0.00183
      8       3.4034     -0.00000
      9       5.4080     -0.00000
     10       6.6746     -0.00000
     11       7.3411     -0.00000
     12       8.2908      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6580      1.00000
      2      -3.5936      1.00000
      3      -2.3922      1.00000
      4      -2.3032      1.00000
      5      -0.5745      1.00000
      6       0.2708      1.00000
      7       2.5148      0.97493
      8       2.9047     -0.03536
      9       5.3700     -0.00000
     10       5.8692     -0.00000
     11       6.9693     -0.00000
     12       8.1027     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6580      1.00000
      2      -3.5936      1.00000
      3      -2.3922      1.00000
      4      -2.3032      1.00000
      5      -0.5745      1.00000
      6       0.2708      1.00000
      7       2.5148      0.97493
      8       2.9047     -0.03536
      9       5.3700     -0.00000
     10       5.8692     -0.00000
     11       6.9693     -0.00000
     12       8.1027     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6580      1.00000
      2      -3.5936      1.00000
      3      -2.3922      1.00000
      4      -2.3032      1.00000
      5      -0.5745      1.00000
      6       0.2708      1.00000
      7       2.5148      0.97493
      8       2.9047     -0.03536
      9       5.3700     -0.00000
     10       5.8692     -0.00000
     11       6.9693     -0.00000
     12       8.1027     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3786      1.00000
      2      -7.0594      1.00000
      3      -4.9861      1.00000
      4      -2.1783      1.00000
      5       1.0368      1.00000
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      8       5.6371     -0.00000
      9       6.3690     -0.00000
     10       6.5490     -0.00000
     11       7.1369     -0.00000
     12       8.0051     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3786      1.00000
      2      -7.0594      1.00000
      3      -4.9861      1.00000
      4      -2.1783      1.00000
      5       1.0368      1.00000
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      8       5.6371     -0.00000
      9       6.3690     -0.00000
     10       6.5490     -0.00000
     11       7.1369     -0.00000
     12       8.0051     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3786      1.00000
      2      -7.0594      1.00000
      3      -4.9861      1.00000
      4      -2.1783      1.00000
      5       1.0368      1.00000
      6       4.4014     -0.00000
      7       5.0861     -0.00000
      8       5.6371     -0.00000
      9       6.3690     -0.00000
     10       6.5490     -0.00000
     11       7.1369     -0.00000
     12       8.0051     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64812
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64812
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64812
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64812
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64812
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6327      1.00000
      2      -5.3136      1.00000
      3      -3.2383      1.00000
      4      -0.4981      1.00000
      5       1.4879      1.00000
      6       2.6292      0.64812
      7       3.2009     -0.00050
      8       4.2359     -0.00000
      9       4.7923     -0.00000
     10       5.5630     -0.00000
     11       6.6588     -0.00000
     12       7.3704     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3803      1.00000
      2      -3.0750      1.00000
      3      -1.6450      1.00000
      4      -1.1215      1.00000
      5      -0.2825      1.00000
      6       1.6213      1.00000
      7       2.1439      1.00072
      8       3.5425     -0.00000
      9       4.4711     -0.00000
     10       5.0868     -0.00000
     11       5.4834     -0.00000
     12       7.0937     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6324      1.00000
      2      -3.3229      1.00000
      3      -1.2842      1.00000
      4       0.6619      1.00000
      5       0.7371      1.00000
      6       1.3292      1.00000
      7       2.1331      1.00056
      8       2.5783      0.82992
      9       4.0026     -0.00000
     10       4.7266     -0.00000
     11       4.9297     -0.00000
     12       6.8679     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6324      1.00000
      2      -3.3229      1.00000
      3      -1.2842      1.00000
      4       0.6619      1.00000
      5       0.7371      1.00000
      6       1.3292      1.00000
      7       2.1331      1.00056
      8       2.5783      0.82992
      9       4.0026     -0.00000
     10       4.7266     -0.00000
     11       4.9297     -0.00000
     12       6.8667     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6324      1.00000
      2      -3.3229      1.00000
      3      -1.2842      1.00000
      4       0.6619      1.00000
      5       0.7371      1.00000
      6       1.3292      1.00000
      7       2.1331      1.00056
      8       2.5783      0.82992
      9       4.0026     -0.00000
     10       4.7266     -0.00000
     11       4.9297     -0.00000
     12       6.8667     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0985      1.00000
      3      -0.9116      1.00000
      4      -0.8681      1.00000
      5       0.5460      1.00000
      6       0.7436      1.00000
      7       1.6280      1.00000
      8       1.8396      1.00000
      9       3.9914     -0.00000
     10       4.3238     -0.00000
     11       4.7153     -0.00000
     12       6.7830     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0985      1.00000
      3      -0.9116      1.00000
      4      -0.8681      1.00000
      5       0.5460      1.00000
      6       0.7436      1.00000
      7       1.6280      1.00000
      8       1.8396      1.00000
      9       3.9914     -0.00000
     10       4.3238     -0.00000
     11       4.7153     -0.00000
     12       6.7830     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0985      1.00000
      3      -0.9116      1.00000
      4      -0.8681      1.00000
      5       0.5460      1.00000
      6       0.7436      1.00000
      7       1.6280      1.00000
      8       1.8396      1.00000
      9       3.9914     -0.00000
     10       4.3238     -0.00000
     11       4.7153     -0.00000
     12       6.7830     -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
117.798 -62.903   0.000  -0.313  -0.000  -0.000   0.012  -0.000
-62.903  33.590   0.000   0.157   0.000   0.000  -0.005   0.000
  0.000   0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.313   0.157  -0.000   1.650   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
  0.012  -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
 -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     99.4095: real time     99.7696
    FORNL :  cpu time      0.1997: real time      0.2010
    FORCOR:  cpu time      1.2066: real time      1.2092
    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
 -----------------------------------------------------------------------------------------------
   0.173E-05 0.151E-05 0.156E+03   0.507E-13 0.301E-13 -.155E+03   -.176E-05 -.155E-05 -.956E+00
   -.205E-05 -.930E-07 0.512E+02   -.139E-12 -.772E-13 -.517E+02   0.221E-05 0.257E-06 0.494E+00
   0.106E-05 0.310E-05 -.513E+02   0.140E-12 0.747E-13 0.518E+02   -.926E-06 -.377E-05 -.469E+00
   0.752E-06 0.535E-05 -.155E+03   -.472E-13 -.282E-13 0.155E+03   -.137E-05 -.586E-05 0.922E+00
 -----------------------------------------------------------------------------------------------
   0.108E-05 0.102E-04 -.404E-03   0.416E-14 -.674E-15 -.284E-13   -.185E-05 -.109E-04 -.889E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.037242
      1.42873      0.82488      2.33018        -0.000000      0.000000      0.009096
      2.85746      1.64976      4.67102         0.000000     -0.000000      0.006945
      0.00000      0.00000      7.00660        -0.000001     -0.000000      0.021201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.010125


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92889378 eV

  energy  without entropy=      -10.92819754  energy(sigma->0) =      -10.92866170
 
 d Force = 0.6069408E-04[ 0.505E-04, 0.709E-04]  d Energy = 0.7524804E-04-0.146E-04
 d Force = 0.3745731E+00[ 0.374E+00, 0.375E+00]  d Ewald  = 0.3745731E+00-0.108E-08


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


    POTLOK:  cpu time      1.2026: real time      1.2052


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.280E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0634
 eigenvalue spectrum of G is  4.0634  4.0634


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


    WAVPRE:  cpu time      0.0036: real time      0.0729
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0315: real time      0.0316
    POTLOK:  cpu time      1.2053: real time      1.2079
    EDDIAG:  cpu time    136.1451: real time    136.6617
    CHARGE:  cpu time      0.1029: real time      0.1034
 writing wavefunctions
     LOOP+:  cpu time   1199.6870: real time   1204.3878


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


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time    135.8887: real time    136.3976
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.2025: real time    137.7162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2978581E-03  (-0.2104617E-03)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part       -0.0022713 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.36873578
  -Hartree energ DENC   =      -507.69554993
  -exchange      EXHF   =        26.49437579
  -V(xc)+E(xc)   XCENC  =       -66.89230479
  PAW double counting   =     82723.12289992   -82642.36261508
  entropy T*S    EENTRO =        -0.00103937
  eigenvalues    EBANDS =       -34.87256498
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92859039 eV

  energy without entropy =      -10.92755102  energy(sigma->0) =      -10.92824393
  exchange ACFDT corr.  =        -0.00291860  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4082: real time      0.4095
    SETDIJ:  cpu time      0.7988: real time      0.8003
    TRIAL :  cpu time    135.7519: real time    136.2522
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.0649: real time    137.5684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340098E-03  (-0.9024857E-04)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.0022707 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.36873578
  -Hartree energ DENC   =      -507.81757221
  -exchange      EXHF   =        26.49470640
  -V(xc)+E(xc)   XCENC  =       -66.89220052
  PAW double counting   =     82724.06901606   -82643.30875412
  entropy T*S    EENTRO =        -0.00107409
  eigenvalues    EBANDS =       -34.75104956
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92872440 eV

  energy without entropy =      -10.92765031  energy(sigma->0) =      -10.92836637
  exchange ACFDT corr.  =        -0.00294754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7942: real time      0.7959
    TRIAL :  cpu time    136.3800: real time    136.8777
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.6894: real time    138.1904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5665570E-04  (-0.5364515E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0022694 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.36873578
  -Hartree energ DENC   =      -507.88906383
  -exchange      EXHF   =        26.49490035
  -V(xc)+E(xc)   XCENC  =       -66.89215113
  PAW double counting   =     82725.34460115   -82644.58434595
  entropy T*S    EENTRO =        -0.00108514
  eigenvalues    EBANDS =       -34.67981649
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92878105 eV

  energy without entropy =      -10.92769591  energy(sigma->0) =      -10.92841934
  exchange ACFDT corr.  =        -0.00297212  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4114: real time      0.4126
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time    136.4789: real time    136.9743
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    137.7887: real time    138.2875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3296631E-04  (-0.2463445E-04)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0022672 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.36873578
  -Hartree energ DENC   =      -507.86253296
  -exchange      EXHF   =        26.49486068
  -V(xc)+E(xc)   XCENC  =       -66.89218451
  PAW double counting   =     82727.25787857   -82646.49763192
  entropy T*S    EENTRO =        -0.00107905
  eigenvalues    EBANDS =       -34.70628768
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92881402 eV

  energy without entropy =      -10.92773497  energy(sigma->0) =      -10.92845434
  exchange ACFDT corr.  =        -0.00297763  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7947: real time      0.7962
    TRIAL :  cpu time    135.9264: real time    136.4306
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    137.2363: real time    137.7435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1570127E-04  (-0.1321183E-04)
 number of electron      12.0000000 magnetization      -0.0000048
 augmentation part       -0.0022650 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.36873578
  -Hartree energ DENC   =      -507.80574759
  -exchange      EXHF   =        26.49479810
  -V(xc)+E(xc)   XCENC  =       -66.89222164
  PAW double counting   =     82730.32586618   -82649.56561701
  entropy T*S    EENTRO =        -0.00106861
  eigenvalues    EBANDS =       -34.76299765
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92882972 eV

  energy without entropy =      -10.92776111  energy(sigma->0) =      -10.92847352
  exchange ACFDT corr.  =        -0.00297158  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4109
    SETDIJ:  cpu time      0.7934: real time      0.7948
    TRIAL :  cpu time    136.0898: real time    136.5912
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.6267: real time    136.1352
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    273.0251: real time    274.0381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7677201E-05  (-0.6788337E-05)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0022630 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.36873578
  -Hartree energ DENC   =      -507.78656000
  -exchange      EXHF   =        26.49511597
  -V(xc)+E(xc)   XCENC  =       -66.89219373
  PAW double counting   =     82733.85247562   -82653.09222380
  entropy T*S    EENTRO =        -0.00106042
  eigenvalues    EBANDS =       -34.78233698
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92883740 eV

  energy without entropy =      -10.92777698  energy(sigma->0) =      -10.92848393
  exchange ACFDT corr.  =        -0.00296479  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9379


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3739       2 -70.4209       3 -70.4220       4 -70.3802
 
 
 
 E-fermi :   2.6644     XC(G=0):  -4.7751     alpha+bet : -8.1680

 Fermi energy:         2.6644201839

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3711      1.00000
      2     -10.0430      1.00000
      3      -7.9974      1.00000
      4      -5.2093      1.00000
      5      -1.8966      1.00000
      6       2.0880      1.00018
      7       4.5349     -0.00000
      8       6.5298     -0.00000
      9       6.7331     -0.00000
     10      10.8534      0.00000
     11      10.8662      0.00000
     12      15.5424      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1231      1.00000
      2      -9.7946      1.00000
      3      -7.7472      1.00000
      4      -4.9544      1.00000
      5      -1.6467      1.00000
      6       2.3331      1.02061
      7       4.7458     -0.00000
      8       6.7358     -0.00000
      9       6.9336     -0.00000
     10      10.9908      0.00000
     11      11.0374      0.00000
     12      12.3207      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1231      1.00000
      2      -9.7946      1.00000
      3      -7.7472      1.00000
      4      -4.9544      1.00000
      5      -1.6467      1.00000
      6       2.3331      1.02061
      7       4.7458     -0.00000
      8       6.7358     -0.00000
      9       6.9336     -0.00000
     10      10.9908      0.00000
     11      11.0374      0.00000
     12      12.3207      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1231      1.00000
      2      -9.7946      1.00000
      3      -7.7472      1.00000
      4      -4.9544      1.00000
      5      -1.6467      1.00000
      6       2.3331      1.02061
      7       4.7458     -0.00000
      8       6.7358     -0.00000
      9       6.9336     -0.00000
     10      10.9908      0.00000
     11      11.0374      0.00000
     12      12.3207      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -9.0492      1.00000
      3      -6.9966      1.00000
      4      -4.1923      1.00000
      5      -0.9013      1.00000
      6       3.0332     -0.01269
      7       5.3594     -0.00000
      8       7.2836     -0.00000
      9       7.4694     -0.00000
     10       8.5859      0.00000
     11       9.4443      0.00000
     12      11.1620      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -9.0492      1.00000
      3      -6.9966      1.00000
      4      -4.1923      1.00000
      5      -0.9013      1.00000
      6       3.0332     -0.01269
      7       5.3594     -0.00000
      8       7.2836     -0.00000
      9       7.4694     -0.00000
     10       8.5859      0.00000
     11       9.4443      0.00000
     12      11.1620      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -9.0492      1.00000
      3      -6.9966      1.00000
      4      -4.1923      1.00000
      5      -0.9013      1.00000
      6       3.0332     -0.01269
      7       5.3594     -0.00000
      8       7.2836     -0.00000
      9       7.4694     -0.00000
     10       8.5859      0.00000
     11       9.4443      0.00000
     12      11.1620      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1365      1.00000
      2      -7.8051      1.00000
      3      -5.7438      1.00000
      4      -2.9302      1.00000
      5       0.3167      1.00000
      6       3.8645     -0.00000
      7       4.7867     -0.00000
      8       5.8321     -0.00000
      9       6.4776     -0.00000
     10       7.6302     -0.00000
     11       8.3958      0.00000
     12       8.6828      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1365      1.00000
      2      -7.8051      1.00000
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      9       6.4776     -0.00000
     10       7.6302     -0.00000
     11       8.3958      0.00000
     12       8.6953      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1365      1.00000
      2      -7.8051      1.00000
      3      -5.7438      1.00000
      4      -2.9302      1.00000
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     10       7.6302     -0.00000
     11       8.3958      0.00000
     12       8.6844      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3920      1.00000
      2      -6.0587      1.00000
      3      -3.9901      1.00000
      4      -1.2236      1.00000
      5       0.7683      1.00000
      6       1.9766      1.00001
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      8       4.2660     -0.00000
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     10       6.8530     -0.00000
     11       7.9105     -0.00000
     12      10.0015      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3920      1.00000
      2      -6.0587      1.00000
      3      -3.9901      1.00000
      4      -1.2236      1.00000
      5       0.7683      1.00000
      6       1.9766      1.00001
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      9       5.8013     -0.00000
     10       6.8530     -0.00000
     11       7.9105     -0.00000
     12      10.0441      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3920      1.00000
      2      -6.0587      1.00000
      3      -3.9901      1.00000
      4      -1.2236      1.00000
      5       0.7683      1.00000
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     10       6.8530     -0.00000
     11       7.9105     -0.00000
     12      10.1108      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1391      1.00000
      2      -3.8148      1.00000
      3      -2.3948      1.00000
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      8       3.8946     -0.00000
      9       4.2867     -0.00000
     10       6.7649     -0.00000
     11       7.7014     -0.00000
     12       9.7889      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1391      1.00000
      2      -3.8148      1.00000
      3      -2.3948      1.00000
      4      -1.8479      1.00000
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     10       6.7649     -0.00000
     11       7.7014     -0.00000
     12       9.7889      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1391      1.00000
      2      -3.8148      1.00000
      3      -2.3948      1.00000
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     10       6.7649     -0.00000
     11       7.7014     -0.00000
     12       9.7889      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6269      1.00000
      2      -9.2978      1.00000
      3      -7.2469      1.00000
      4      -4.4460      1.00000
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      8       7.1367     -0.00000
      9       7.3153     -0.00000
     10      10.4171      0.00000
     11      10.4351      0.00000
     12      11.1809      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6269      1.00000
      2      -9.2978      1.00000
      3      -7.2469      1.00000
      4      -4.4460      1.00000
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      9       7.3153     -0.00000
     10      10.4172      0.00000
     11      10.4349      0.00000
     12      11.2642      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6269      1.00000
      2      -9.2978      1.00000
      3      -7.2469      1.00000
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      9       7.3153     -0.00000
     10      10.4171      0.00000
     11      10.4351      0.00000
     12      11.1875      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
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      9       7.7138     -0.00000
     10       7.9502     -0.00000
     11       8.2712      0.00000
     12       9.1397      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
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     10       7.9502     -0.00000
     11       8.2712      0.00000
     12       9.1397      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
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     10       7.9502     -0.00000
     11       8.2712      0.00000
     12       9.1397      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
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     10       7.9502     -0.00000
     11       8.2712      0.00000
     12       9.1397      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
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     10       7.9502     -0.00000
     11       8.2712      0.00000
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 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
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     10       7.9502     -0.00000
     11       8.2712      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
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      3      -4.7418      1.00000
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     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
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     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
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     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
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     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
      2      -6.8084      1.00000
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     10       7.2281     -0.00000
     11       7.8356     -0.00000
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
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      3      -4.7418      1.00000
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     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
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      3      -2.7518      1.00000
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     10       6.6716     -0.00000
     11       7.3354     -0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
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     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2881      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
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      8       3.3989     -0.00000
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     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2881      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
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      8       3.3989     -0.00000
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     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2881      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
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      8       3.3989     -0.00000
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     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2881      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
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      8       3.3989     -0.00000
      9       5.4052     -0.00000
     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2881      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6694      1.00000
      2      -3.6067      1.00000
      3      -2.3916      1.00000
      4      -2.3017      1.00000
      5      -0.5816      1.00000
      6       0.2636      1.00000
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      8       2.9011     -0.03533
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     10       5.8657     -0.00000
     11       6.9592     -0.00000
     12       8.1045     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6694      1.00000
      2      -3.6067      1.00000
      3      -2.3916      1.00000
      4      -2.3017      1.00000
      5      -0.5816      1.00000
      6       0.2636      1.00000
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      8       2.9011     -0.03533
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     10       5.8657     -0.00000
     11       6.9592     -0.00000
     12       8.1045     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6694      1.00000
      2      -3.6067      1.00000
      3      -2.3916      1.00000
      4      -2.3017      1.00000
      5      -0.5816      1.00000
      6       0.2636      1.00000
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      8       2.9011     -0.03533
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     10       5.8657     -0.00000
     11       6.9592     -0.00000
     12       8.1045     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3906      1.00000
      2      -7.0583      1.00000
      3      -4.9933      1.00000
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      5       1.0332      1.00000
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      8       5.6310     -0.00000
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     10       6.5495     -0.00000
     11       7.1385     -0.00000
     12       7.9979     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3906      1.00000
      2      -7.0583      1.00000
      3      -4.9933      1.00000
      4      -2.1805      1.00000
      5       1.0332      1.00000
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      8       5.6310     -0.00000
      9       6.3705     -0.00000
     10       6.5495     -0.00000
     11       7.1385     -0.00000
     12       7.9979     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3906      1.00000
      2      -7.0583      1.00000
      3      -4.9933      1.00000
      4      -2.1805      1.00000
      5       1.0332      1.00000
      6       4.3965     -0.00000
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      8       5.6310     -0.00000
      9       6.3705     -0.00000
     10       6.5495     -0.00000
     11       7.1385     -0.00000
     12       7.9979     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4770      1.00000
      6       2.6259      0.64816
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4770      1.00000
      6       2.6259      0.64816
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4770      1.00000
      6       2.6259      0.64816
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4770      1.00000
      6       2.6259      0.64816
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4770      1.00000
      6       2.6259      0.64816
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4770      1.00000
      6       2.6259      0.64816
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0737      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0737      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0737      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0737      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0737      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0737      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6445      1.00000
      2      -3.3216      1.00000
      3      -1.2916      1.00000
      4       0.6509      1.00000
      5       0.7255      1.00000
      6       1.3262      1.00000
      7       2.1348      1.00063
      8       2.5778      0.82206
      9       3.9962     -0.00000
     10       4.7240     -0.00000
     11       4.9225     -0.00000
     12       6.8662     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6445      1.00000
      2      -3.3216      1.00000
      3      -1.2916      1.00000
      4       0.6509      1.00000
      5       0.7255      1.00000
      6       1.3262      1.00000
      7       2.1348      1.00063
      8       2.5778      0.82206
      9       3.9962     -0.00000
     10       4.7240     -0.00000
     11       4.9225     -0.00000
     12       6.8674     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6445      1.00000
      2      -3.3216      1.00000
      3      -1.2916      1.00000
      4       0.6509      1.00000
      5       0.7255      1.00000
      6       1.3262      1.00000
      7       2.1348      1.00063
      8       2.5778      0.82206
      9       3.9962     -0.00000
     10       4.7240     -0.00000
     11       4.9225     -0.00000
     12       6.8695     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1874      1.00000
      2      -2.1117      1.00000
      3      -0.9108      1.00000
      4      -0.8668      1.00000
      5       0.5338      1.00000
      6       0.7370      1.00000
      7       1.6209      1.00000
      8       1.8403      1.00000
      9       3.9862     -0.00000
     10       4.3234     -0.00000
     11       4.7110     -0.00000
     12       6.7810     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1874      1.00000
      2      -2.1117      1.00000
      3      -0.9108      1.00000
      4      -0.8668      1.00000
      5       0.5338      1.00000
      6       0.7370      1.00000
      7       1.6209      1.00000
      8       1.8403      1.00000
      9       3.9862     -0.00000
     10       4.3234     -0.00000
     11       4.7110     -0.00000
     12       6.7810     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1874      1.00000
      2      -2.1117      1.00000
      3      -0.9108      1.00000
      4      -0.8668      1.00000
      5       0.5338      1.00000
      6       0.7370      1.00000
      7       1.6209      1.00000
      8       1.8403      1.00000
      9       3.9862     -0.00000
     10       4.3234     -0.00000
     11       4.7110     -0.00000
     12       6.7810     -0.00000
 Fermi energy:         2.6644201839

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3711      1.00000
      2     -10.0430      1.00000
      3      -7.9974      1.00000
      4      -5.2093      1.00000
      5      -1.8966      1.00000
      6       2.0880      1.00018
      7       4.5349     -0.00000
      8       6.5298     -0.00000
      9       6.7331     -0.00000
     10      10.8534      0.00000
     11      10.8662      0.00000
     12      15.5424      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1231      1.00000
      2      -9.7946      1.00000
      3      -7.7472      1.00000
      4      -4.9544      1.00000
      5      -1.6467      1.00000
      6       2.3331      1.02061
      7       4.7458     -0.00000
      8       6.7358     -0.00000
      9       6.9336     -0.00000
     10      10.9908      0.00000
     11      11.0374      0.00000
     12      12.3207      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1231      1.00000
      2      -9.7946      1.00000
      3      -7.7472      1.00000
      4      -4.9544      1.00000
      5      -1.6467      1.00000
      6       2.3331      1.02061
      7       4.7458     -0.00000
      8       6.7358     -0.00000
      9       6.9336     -0.00000
     10      10.9908      0.00000
     11      11.0374      0.00000
     12      12.3207      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1231      1.00000
      2      -9.7946      1.00000
      3      -7.7472      1.00000
      4      -4.9544      1.00000
      5      -1.6467      1.00000
      6       2.3331      1.02061
      7       4.7458     -0.00000
      8       6.7358     -0.00000
      9       6.9336     -0.00000
     10      10.9908      0.00000
     11      11.0374      0.00000
     12      12.3207      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -9.0492      1.00000
      3      -6.9966      1.00000
      4      -4.1923      1.00000
      5      -0.9013      1.00000
      6       3.0332     -0.01269
      7       5.3594     -0.00000
      8       7.2836     -0.00000
      9       7.4694     -0.00000
     10       8.5859      0.00000
     11       9.4443      0.00000
     12      11.1620      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -9.0492      1.00000
      3      -6.9966      1.00000
      4      -4.1923      1.00000
      5      -0.9013      1.00000
      6       3.0332     -0.01269
      7       5.3594     -0.00000
      8       7.2836     -0.00000
      9       7.4694     -0.00000
     10       8.5859      0.00000
     11       9.4443      0.00000
     12      11.1620      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3788      1.00000
      2      -9.0492      1.00000
      3      -6.9966      1.00000
      4      -4.1923      1.00000
      5      -0.9013      1.00000
      6       3.0332     -0.01269
      7       5.3594     -0.00000
      8       7.2836     -0.00000
      9       7.4694     -0.00000
     10       8.5859      0.00000
     11       9.4443      0.00000
     12      11.1620      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1365      1.00000
      2      -7.8051      1.00000
      3      -5.7438      1.00000
      4      -2.9302      1.00000
      5       0.3167      1.00000
      6       3.8645     -0.00000
      7       4.7867     -0.00000
      8       5.8321     -0.00000
      9       6.4776     -0.00000
     10       7.6302     -0.00000
     11       8.3958      0.00000
     12       8.6790      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1365      1.00000
      2      -7.8051      1.00000
      3      -5.7438      1.00000
      4      -2.9302      1.00000
      5       0.3167      1.00000
      6       3.8645     -0.00000
      7       4.7867     -0.00000
      8       5.8321     -0.00000
      9       6.4776     -0.00000
     10       7.6302     -0.00000
     11       8.3958      0.00000
     12       8.6790      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1365      1.00000
      2      -7.8051      1.00000
      3      -5.7438      1.00000
      4      -2.9302      1.00000
      5       0.3167      1.00000
      6       3.8645     -0.00000
      7       4.7867     -0.00000
      8       5.8321     -0.00000
      9       6.4776     -0.00000
     10       7.6302     -0.00000
     11       8.3958      0.00000
     12       8.6790      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3920      1.00000
      2      -6.0588      1.00000
      3      -3.9901      1.00000
      4      -1.2236      1.00000
      5       0.7683      1.00000
      6       1.9766      1.00001
      7       2.5361      0.93249
      8       4.2660     -0.00000
      9       5.8013     -0.00000
     10       6.8530     -0.00000
     11       7.9105     -0.00000
     12       9.8018      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3920      1.00000
      2      -6.0588      1.00000
      3      -3.9901      1.00000
      4      -1.2236      1.00000
      5       0.7683      1.00000
      6       1.9766      1.00001
      7       2.5361      0.93249
      8       4.2660     -0.00000
      9       5.8013     -0.00000
     10       6.8530     -0.00000
     11       7.9105     -0.00000
     12      10.0035      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3920      1.00000
      2      -6.0588      1.00000
      3      -3.9901      1.00000
      4      -1.2236      1.00000
      5       0.7683      1.00000
      6       1.9766      1.00001
      7       2.5361      0.93249
      8       4.2660     -0.00000
      9       5.8013     -0.00000
     10       6.8530     -0.00000
     11       7.9105     -0.00000
     12       9.8623      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1391      1.00000
      2      -3.8148      1.00000
      3      -2.3948      1.00000
      4      -1.8479      1.00000
      5      -1.0089      1.00000
      6       0.9222      1.00000
      7       1.5251      1.00000
      8       3.8946     -0.00000
      9       4.2867     -0.00000
     10       6.7649     -0.00000
     11       7.7014     -0.00000
     12       9.7889      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1391      1.00000
      2      -3.8148      1.00000
      3      -2.3948      1.00000
      4      -1.8479      1.00000
      5      -1.0089      1.00000
      6       0.9222      1.00000
      7       1.5251      1.00000
      8       3.8946     -0.00000
      9       4.2867     -0.00000
     10       6.7649     -0.00000
     11       7.7014     -0.00000
     12       9.7889      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1391      1.00000
      2      -3.8148      1.00000
      3      -2.3948      1.00000
      4      -1.8479      1.00000
      5      -1.0089      1.00000
      6       0.9222      1.00000
      7       1.5251      1.00000
      8       3.8946     -0.00000
      9       4.2867     -0.00000
     10       6.7649     -0.00000
     11       7.7014     -0.00000
     12       9.7889      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6269      1.00000
      2      -9.2978      1.00000
      3      -7.2469      1.00000
      4      -4.4460      1.00000
      5      -1.1490      1.00000
      6       2.8062      0.03609
      7       5.1604     -0.00000
      8       7.1367     -0.00000
      9       7.3153     -0.00000
     10      10.4171      0.00000
     11      10.4351      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6269      1.00000
      2      -9.2978      1.00000
      3      -7.2469      1.00000
      4      -4.4460      1.00000
      5      -1.1490      1.00000
      6       2.8062      0.03609
      7       5.1604     -0.00000
      8       7.1367     -0.00000
      9       7.3153     -0.00000
     10      10.4171      0.00000
     11      10.4351      0.00000
     12      11.1812      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6269      1.00000
      2      -9.2978      1.00000
      3      -7.2469      1.00000
      4      -4.4460      1.00000
      5      -1.1490      1.00000
      6       2.8062      0.03609
      7       5.1604     -0.00000
      8       7.1367     -0.00000
      9       7.3153     -0.00000
     10      10.4171      0.00000
     11      10.4351      0.00000
     12      11.1868      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
      3      -6.2454      1.00000
      4      -3.4336      1.00000
      5      -0.1633      1.00000
      6       3.6773     -0.00000
      7       5.8615     -0.00000
      8       6.6822     -0.00000
      9       7.7138     -0.00000
     10       7.9502     -0.00000
     11       8.2690      0.00000
     12       9.1113      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
      3      -6.2454      1.00000
      4      -3.4336      1.00000
      5      -0.1633      1.00000
      6       3.6773     -0.00000
      7       5.8615     -0.00000
      8       6.6822     -0.00000
      9       7.7138     -0.00000
     10       7.9502     -0.00000
     11       8.2690      0.00000
     12       9.1138      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
      3      -6.2454      1.00000
      4      -3.4336      1.00000
      5      -0.1633      1.00000
      6       3.6773     -0.00000
      7       5.8615     -0.00000
      8       6.6822     -0.00000
      9       7.7138     -0.00000
     10       7.9502     -0.00000
     11       8.2690      0.00000
     12       9.1130      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
      3      -6.2454      1.00000
      4      -3.4336      1.00000
      5      -0.1633      1.00000
      6       3.6773     -0.00000
      7       5.8615     -0.00000
      8       6.6822     -0.00000
      9       7.7138     -0.00000
     10       7.9502     -0.00000
     11       8.2690      0.00000
     12       9.1113      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
      3      -6.2454      1.00000
      4      -3.4336      1.00000
      5      -0.1633      1.00000
      6       3.6773     -0.00000
      7       5.8615     -0.00000
      8       6.6822     -0.00000
      9       7.7138     -0.00000
     10       7.9502     -0.00000
     11       8.2690      0.00000
     12       9.1112      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6339      1.00000
      2      -8.3032      1.00000
      3      -6.2454      1.00000
      4      -3.4336      1.00000
      5      -0.1633      1.00000
      6       3.6773     -0.00000
      7       5.8615     -0.00000
      8       6.6822     -0.00000
      9       7.7138     -0.00000
     10       7.9502     -0.00000
     11       8.2690      0.00000
     12       9.1118      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
      2      -6.8084      1.00000
      3      -4.7418      1.00000
      4      -1.9348      1.00000
      5       1.2178      1.00000
      6       2.8589     -0.02459
      7       4.1300     -0.00000
      8       5.2217     -0.00000
      9       6.0429     -0.00000
     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
      2      -6.8084      1.00000
      3      -4.7418      1.00000
      4      -1.9348      1.00000
      5       1.2178      1.00000
      6       2.8589     -0.02459
      7       4.1300     -0.00000
      8       5.2217     -0.00000
      9       6.0429     -0.00000
     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
      2      -6.8084      1.00000
      3      -4.7418      1.00000
      4      -1.9348      1.00000
      5       1.2178      1.00000
      6       2.8589     -0.02459
      7       4.1300     -0.00000
      8       5.2217     -0.00000
      9       6.0429     -0.00000
     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
      2      -6.8084      1.00000
      3      -4.7418      1.00000
      4      -1.9348      1.00000
      5       1.2178      1.00000
      6       2.8589     -0.02459
      7       4.1300     -0.00000
      8       5.2217     -0.00000
      9       6.0429     -0.00000
     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
      2      -6.8084      1.00000
      3      -4.7418      1.00000
      4      -1.9348      1.00000
      5       1.2178      1.00000
      6       2.8589     -0.02459
      7       4.1300     -0.00000
      8       5.2217     -0.00000
      9       6.0429     -0.00000
     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1410      1.00000
      2      -6.8084      1.00000
      3      -4.7418      1.00000
      4      -1.9348      1.00000
      5       1.2178      1.00000
      6       2.8589     -0.02459
      7       4.1300     -0.00000
      8       5.2217     -0.00000
      9       6.0429     -0.00000
     10       7.2281     -0.00000
     11       7.8356     -0.00000
     12       8.4689      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
      4      -0.7573      1.00000
      5      -0.0458      1.00000
      6       1.0027      1.00000
      7       2.8254      0.00668
      8       3.3989     -0.00000
      9       5.4052     -0.00000
     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2878      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
      4      -0.7573      1.00000
      5      -0.0458      1.00000
      6       1.0027      1.00000
      7       2.8254      0.00668
      8       3.3989     -0.00000
      9       5.4052     -0.00000
     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2878      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
      4      -0.7573      1.00000
      5      -0.0458      1.00000
      6       1.0027      1.00000
      7       2.8254      0.00668
      8       3.3989     -0.00000
      9       5.4052     -0.00000
     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2878      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
      4      -0.7573      1.00000
      5      -0.0458      1.00000
      6       1.0027      1.00000
      7       2.8254      0.00668
      8       3.3989     -0.00000
      9       5.4052     -0.00000
     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2878      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
      4      -0.7573      1.00000
      5      -0.0458      1.00000
      6       1.0027      1.00000
      7       2.8254      0.00668
      8       3.3989     -0.00000
      9       5.4052     -0.00000
     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2878      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1426      1.00000
      2      -4.8112      1.00000
      3      -2.7518      1.00000
      4      -0.7573      1.00000
      5      -0.0458      1.00000
      6       1.0027      1.00000
      7       2.8254      0.00668
      8       3.3989     -0.00000
      9       5.4052     -0.00000
     10       6.6716     -0.00000
     11       7.3354     -0.00000
     12       8.2878      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6694      1.00000
      2      -3.6067      1.00000
      3      -2.3916      1.00000
      4      -2.3017      1.00000
      5      -0.5816      1.00000
      6       0.2636      1.00000
      7       2.5140      0.97513
      8       2.9011     -0.03533
      9       5.3666     -0.00000
     10       5.8657     -0.00000
     11       6.9592     -0.00000
     12       8.1045     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6694      1.00000
      2      -3.6067      1.00000
      3      -2.3916      1.00000
      4      -2.3017      1.00000
      5      -0.5816      1.00000
      6       0.2636      1.00000
      7       2.5140      0.97513
      8       2.9011     -0.03533
      9       5.3666     -0.00000
     10       5.8657     -0.00000
     11       6.9592     -0.00000
     12       8.1045     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6694      1.00000
      2      -3.6067      1.00000
      3      -2.3916      1.00000
      4      -2.3017      1.00000
      5      -0.5816      1.00000
      6       0.2636      1.00000
      7       2.5140      0.97513
      8       2.9011     -0.03533
      9       5.3666     -0.00000
     10       5.8657     -0.00000
     11       6.9592     -0.00000
     12       8.1045     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3906      1.00000
      2      -7.0583      1.00000
      3      -4.9933      1.00000
      4      -2.1805      1.00000
      5       1.0332      1.00000
      6       4.3965     -0.00000
      7       5.0761     -0.00000
      8       5.6310     -0.00000
      9       6.3705     -0.00000
     10       6.5495     -0.00000
     11       7.1385     -0.00000
     12       7.9979     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3906      1.00000
      2      -7.0583      1.00000
      3      -4.9933      1.00000
      4      -2.1805      1.00000
      5       1.0332      1.00000
      6       4.3965     -0.00000
      7       5.0761     -0.00000
      8       5.6310     -0.00000
      9       6.3705     -0.00000
     10       6.5495     -0.00000
     11       7.1385     -0.00000
     12       7.9979     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3906      1.00000
      2      -7.0583      1.00000
      3      -4.9933      1.00000
      4      -2.1805      1.00000
      5       1.0332      1.00000
      6       4.3965     -0.00000
      7       5.0761     -0.00000
      8       5.6310     -0.00000
      9       6.3705     -0.00000
     10       6.5495     -0.00000
     11       7.1385     -0.00000
     12       7.9979     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4769      1.00000
      6       2.6259      0.64818
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4769      1.00000
      6       2.6259      0.64819
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4769      1.00000
      6       2.6259      0.64818
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4769      1.00000
      6       2.6259      0.64818
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4769      1.00000
      6       2.6259      0.64818
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6448      1.00000
      2      -5.3124      1.00000
      3      -3.2456      1.00000
      4      -0.5007      1.00000
      5       1.4769      1.00000
      6       2.6259      0.64819
      7       3.2011     -0.00046
      8       4.2251     -0.00000
      9       4.7858     -0.00000
     10       5.5634     -0.00000
     11       6.6596     -0.00000
     12       7.3652     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0738      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0738      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0738      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0738      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0738      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3925      1.00000
      2      -3.0738      1.00000
      3      -1.6573      1.00000
      4      -1.1281      1.00000
      5      -0.2820      1.00000
      6       1.6159      1.00000
      7       2.1400      1.00069
      8       3.5319     -0.00000
      9       4.4694     -0.00000
     10       5.0835     -0.00000
     11       5.4841     -0.00000
     12       7.0872     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6445      1.00000
      2      -3.3216      1.00000
      3      -1.2916      1.00000
      4       0.6509      1.00000
      5       0.7255      1.00000
      6       1.3262      1.00000
      7       2.1348      1.00063
      8       2.5778      0.82208
      9       3.9962     -0.00000
     10       4.7240     -0.00000
     11       4.9225     -0.00000
     12       6.8671     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6445      1.00000
      2      -3.3216      1.00000
      3      -1.2916      1.00000
      4       0.6509      1.00000
      5       0.7255      1.00000
      6       1.3262      1.00000
      7       2.1348      1.00063
      8       2.5778      0.82208
      9       3.9962     -0.00000
     10       4.7240     -0.00000
     11       4.9225     -0.00000
     12       6.8660     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6445      1.00000
      2      -3.3216      1.00000
      3      -1.2916      1.00000
      4       0.6509      1.00000
      5       0.7255      1.00000
      6       1.3262      1.00000
      7       2.1348      1.00063
      8       2.5778      0.82207
      9       3.9962     -0.00000
     10       4.7240     -0.00000
     11       4.9225     -0.00000
     12       6.8660     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1874      1.00000
      2      -2.1117      1.00000
      3      -0.9108      1.00000
      4      -0.8668      1.00000
      5       0.5338      1.00000
      6       0.7370      1.00000
      7       1.6209      1.00000
      8       1.8403      1.00000
      9       3.9862     -0.00000
     10       4.3234     -0.00000
     11       4.7110     -0.00000
     12       6.7810     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1874      1.00000
      2      -2.1117      1.00000
      3      -0.9108      1.00000
      4      -0.8668      1.00000
      5       0.5338      1.00000
      6       0.7370      1.00000
      7       1.6209      1.00000
      8       1.8403      1.00000
      9       3.9862     -0.00000
     10       4.3234     -0.00000
     11       4.7110     -0.00000
     12       6.7810     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1874      1.00000
      2      -2.1117      1.00000
      3      -0.9108      1.00000
      4      -0.8668      1.00000
      5       0.5338      1.00000
      6       0.7370      1.00000
      7       1.6209      1.00000
      8       1.8403      1.00000
      9       3.9862     -0.00000
     10       4.3234     -0.00000
     11       4.7110     -0.00000
     12       6.7810     -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   1.880   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  13.799  -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   1.880   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
117.778 -62.892  -0.000  -0.324   0.000   0.000   0.014  -0.000
-62.892  33.584   0.000   0.163  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.324   0.163  -0.000   1.648   0.000   0.000  -0.253  -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
  0.014  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.3445: real time     99.7031
    FORNL :  cpu time      0.2006: real time      0.2019
    FORCOR:  cpu time      1.2067: real time      1.2093
    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
 -----------------------------------------------------------------------------------------------
   0.245E-05 0.850E-06 0.156E+03   0.489E-13 0.295E-13 -.155E+03   -.247E-05 -.134E-05 -.940E+00
   0.470E-05 -.127E-05 0.513E+02   -.142E-12 -.841E-13 -.518E+02   -.567E-05 0.119E-05 0.445E+00
   0.386E-05 0.765E-06 -.514E+02   0.140E-12 0.795E-13 0.519E+02   -.397E-05 -.587E-06 -.434E+00
   0.421E-05 -.387E-06 -.156E+03   -.420E-13 -.256E-13 0.155E+03   -.401E-05 0.618E-06 0.920E+00
 -----------------------------------------------------------------------------------------------
   0.148E-04 -.753E-06 -.638E-02   0.416E-14 -.674E-15 -.284E-13   -.161E-04 -.121E-06 -.902E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001     -0.039260
      1.42873      0.82488      2.33293        -0.000001     -0.000000     -0.020797
      2.85746      1.64976      4.66958         0.000001      0.000001      0.026965
      0.00000      0.00000      7.00610        -0.000000     -0.000000      0.033092
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.016098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92883740 eV

  energy  without entropy=      -10.92777698  energy(sigma->0) =      -10.92848393
 
 d Force =-0.5403149E-04[-0.112E-03, 0.443E-05]  d Energy =-0.5638007E-04 0.235E-05
 d Force =-0.2939940E+00[-0.294E+00,-0.294E+00]  d Ewald  =-0.2939940E+00 0.236E-07


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


    POTLOK:  cpu time      1.2032: real time      1.2058


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.109E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6881
 eigenvalue spectrum of G is  1.6881


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


    WAVPRE:  cpu time      0.0036: real time      0.0475
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2036: real time      1.2062
    EDDIAG:  cpu time    135.8725: real time    136.3714
    CHARGE:  cpu time      0.1028: real time      0.1033
 writing wavefunctions
     LOOP+:  cpu time   1199.6319: real time   1204.2896


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


    POTLOK:  cpu time      0.4101: real time      0.4113
    SETDIJ:  cpu time      0.7958: real time      0.7975
    TRIAL :  cpu time    135.9083: real time    136.4002
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.2232: real time    137.7203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2619883E-03  (-0.4819422E-03)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.0022892 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.60644198
  -exchange      EXHF   =        26.49478173
  -V(xc)+E(xc)   XCENC  =       -66.89222880
  PAW double counting   =     82729.53555811   -82648.77526508
  entropy T*S    EENTRO =        -0.00072588
  eigenvalues    EBANDS =       -34.50886812
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92856773 eV

  energy without entropy =      -10.92784185  energy(sigma->0) =      -10.92832577
  exchange ACFDT corr.  =        -0.00276216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7953: real time      0.7970
    TRIAL :  cpu time    136.1135: real time    136.6129
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.4243: real time    137.9271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2208025E-03  (-0.9224239E-04)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0022865 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.40700245
  -exchange      EXHF   =        26.49383879
  -V(xc)+E(xc)   XCENC  =       -66.89255028
  PAW double counting   =     82731.95887704   -82651.19856694
  entropy T*S    EENTRO =        -0.00069846
  eigenvalues    EBANDS =       -34.70731491
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92878854 eV

  energy without entropy =      -10.92809007  energy(sigma->0) =      -10.92855572
  exchange ACFDT corr.  =        -0.00273452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4102: real time      0.4113
    SETDIJ:  cpu time      0.7957: real time      0.7974
    TRIAL :  cpu time    136.2064: real time    136.7034
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.5179: real time    138.0182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4939498E-04  (-0.1245327E-03)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0022860 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.28439725
  -exchange      EXHF   =        26.49316664
  -V(xc)+E(xc)   XCENC  =       -66.89277092
  PAW double counting   =     82734.99823082   -82654.23786454
  entropy T*S    EENTRO =        -0.00069189
  eigenvalues    EBANDS =       -34.82916032
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92883793 eV

  energy without entropy =      -10.92814604  energy(sigma->0) =      -10.92860730
  exchange ACFDT corr.  =        -0.00271367  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4108: real time      0.4120
    SETDIJ:  cpu time      0.7929: real time      0.7946
    TRIAL :  cpu time    135.9057: real time    136.3976
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    137.2146: real time    137.7100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5870601E-04  (-0.3013873E-04)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0022853 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.31156417
  -exchange      EXHF   =        26.49309643
  -V(xc)+E(xc)   XCENC  =       -66.89277904
  PAW double counting   =     82738.26850484   -82657.50814917
  entropy T*S    EENTRO =        -0.00070030
  eigenvalues    EBANDS =       -34.80196975
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92889664 eV

  energy without entropy =      -10.92819634  energy(sigma->0) =      -10.92866320
  exchange ACFDT corr.  =        -0.00271069  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7943: real time      0.7959
    TRIAL :  cpu time    136.0014: real time    136.4979
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.3101: real time    137.8099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583531E-04  (-0.2871069E-04)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0022837 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.39036324
  -exchange      EXHF   =        26.49325968
  -V(xc)+E(xc)   XCENC  =       -66.89270922
  PAW double counting   =     82742.32573564   -82661.56539997
  entropy T*S    EENTRO =        -0.00071137
  eigenvalues    EBANDS =       -34.72339116
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92891247 eV

  energy without entropy =      -10.92820111  energy(sigma->0) =      -10.92867535
  exchange ACFDT corr.  =        -0.00271856  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7933: real time      0.7950
    TRIAL :  cpu time    136.1071: real time    136.5999
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.4161: real time    137.9123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066394E-04  (-0.5421056E-05)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.0022814 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.42628486
  -exchange      EXHF   =        26.49332032
  -V(xc)+E(xc)   XCENC  =       -66.89267948
  PAW double counting   =     82746.92637694   -82666.16603865
  entropy T*S    EENTRO =        -0.00071884
  eigenvalues    EBANDS =       -34.68756213
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92892314 eV

  energy without entropy =      -10.92820429  energy(sigma->0) =      -10.92868352
  exchange ACFDT corr.  =        -0.00272611  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4101: real time      0.4113
    SETDIJ:  cpu time      0.7970: real time      0.7987
    TRIAL :  cpu time    136.1331: real time    136.6304
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1029: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time    137.4455: real time    137.9460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3398678E-05  (-0.1010849E-04)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0022793 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.40545414
  -exchange      EXHF   =        26.49320291
  -V(xc)+E(xc)   XCENC  =       -66.89271649
  PAW double counting   =     82751.65278259   -82670.89244336
  entropy T*S    EENTRO =        -0.00072361
  eigenvalues    EBANDS =       -34.70823531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92892654 eV

  energy without entropy =      -10.92820293  energy(sigma->0) =      -10.92868533
  exchange ACFDT corr.  =        -0.00272900  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7923: real time      0.7939
    TRIAL :  cpu time    135.9110: real time    136.4216
    CORREC:  cpu time      0.0018: real time      0.0019
    EDDIAG:  cpu time    135.1917: real time    135.7127
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    272.4090: real time    273.4439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4633791E-05  (-0.1059950E-05)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0022782 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.91522295
  -Hartree energ DENC   =      -507.37229993
  -exchange      EXHF   =        26.49303837
  -V(xc)+E(xc)   XCENC  =       -66.89276428
  PAW double counting   =     82755.80305870   -82675.04274304
  entropy T*S    EENTRO =        -0.00072786
  eigenvalues    EBANDS =       -34.74117918
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92893117 eV

  energy without entropy =      -10.92820331  energy(sigma->0) =      -10.92868855
  exchange ACFDT corr.  =        -0.00272971  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0261


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3783       2 -70.4187       3 -70.4141       4 -70.3750
 
 
 
 E-fermi :   2.6643     XC(G=0):  -4.7758     alpha+bet : -8.1680

 Fermi energy:         2.6642981024

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3623      1.00000
      2     -10.0440      1.00000
      3      -7.9920      1.00000
      4      -5.2093      1.00000
      5      -1.8949      1.00000
      6       2.0851      1.00017
      7       4.5327     -0.00000
      8       6.5271     -0.00000
      9       6.7309     -0.00000
     10      10.8515      0.00000
     11      10.8643      0.00000
     12      15.5525      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1143      1.00000
      2      -9.7957      1.00000
      3      -7.7418      1.00000
      4      -4.9544      1.00000
      5      -1.6450      1.00000
      6       2.3302      1.02006
      7       4.7436     -0.00000
      8       6.7332     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0356      0.00000
     12      12.3285      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1143      1.00000
      2      -9.7957      1.00000
      3      -7.7418      1.00000
      4      -4.9544      1.00000
      5      -1.6450      1.00000
      6       2.3302      1.02006
      7       4.7436     -0.00000
      8       6.7332     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0356      0.00000
     12      12.3285      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1143      1.00000
      2      -9.7957      1.00000
      3      -7.7418      1.00000
      4      -4.9544      1.00000
      5      -1.6450      1.00000
      6       2.3302      1.02006
      7       4.7436     -0.00000
      8       6.7332     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0356      0.00000
     12      12.3285      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.0503      1.00000
      3      -6.9911      1.00000
      4      -4.1922      1.00000
      5      -0.8995      1.00000
      6       3.0305     -0.01311
      7       5.3572     -0.00000
      8       7.2822     -0.00000
      9       7.4672     -0.00000
     10       8.5933      0.00000
     11       9.4431      0.00000
     12      11.1665      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.0503      1.00000
      3      -6.9911      1.00000
      4      -4.1922      1.00000
      5      -0.8995      1.00000
      6       3.0305     -0.01311
      7       5.3572     -0.00000
      8       7.2822     -0.00000
      9       7.4672     -0.00000
     10       8.5933      0.00000
     11       9.4431      0.00000
     12      11.1665      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.0503      1.00000
      3      -6.9911      1.00000
      4      -4.1922      1.00000
      5      -0.8995      1.00000
      6       3.0305     -0.01311
      7       5.3572     -0.00000
      8       7.2822     -0.00000
      9       7.4672     -0.00000
     10       8.5933      0.00000
     11       9.4431      0.00000
     12      11.1665      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1277      1.00000
      2      -7.8063      1.00000
      3      -5.7382      1.00000
      4      -2.9301      1.00000
      5       0.3187      1.00000
      6       3.8666     -0.00000
      7       4.7900     -0.00000
      8       5.8308     -0.00000
      9       6.4763     -0.00000
     10       7.6352     -0.00000
     11       8.3932      0.00000
     12       8.6782      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1277      1.00000
      2      -7.8063      1.00000
      3      -5.7382      1.00000
      4      -2.9301      1.00000
      5       0.3187      1.00000
      6       3.8666     -0.00000
      7       4.7900     -0.00000
      8       5.8308     -0.00000
      9       6.4763     -0.00000
     10       7.6352     -0.00000
     11       8.3932      0.00000
     12       8.6801      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1277      1.00000
      2      -7.8063      1.00000
      3      -5.7382      1.00000
      4      -2.9301      1.00000
      5       0.3187      1.00000
      6       3.8666     -0.00000
      7       4.7900     -0.00000
      8       5.8308     -0.00000
      9       6.4763     -0.00000
     10       7.6352     -0.00000
     11       8.3932      0.00000
     12       8.6786      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3830      1.00000
      2      -6.0600      1.00000
      3      -3.9843      1.00000
      4      -1.2232      1.00000
      5       0.7764      1.00000
      6       1.9781      1.00001
      7       2.5353      0.93728
      8       4.2720     -0.00000
      9       5.7988     -0.00000
     10       6.8530     -0.00000
     11       7.9084     -0.00000
     12       9.9664      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3830      1.00000
      2      -6.0600      1.00000
      3      -3.9843      1.00000
      4      -1.2231      1.00000
      5       0.7764      1.00000
      6       1.9781      1.00001
      7       2.5353      0.93728
      8       4.2720     -0.00000
      9       5.7988     -0.00000
     10       6.8530     -0.00000
     11       7.9084     -0.00000
     12      10.0155      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3830      1.00000
      2      -6.0600      1.00000
      3      -3.9843      1.00000
      4      -1.2232      1.00000
      5       0.7764      1.00000
      6       1.9781      1.00001
      7       2.5353      0.93728
      8       4.2720     -0.00000
      9       5.7988     -0.00000
     10       6.8530     -0.00000
     11       7.9084     -0.00000
     12      10.0963      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1301      1.00000
      2      -3.8161      1.00000
      3      -2.3856      1.00000
      4      -1.8427      1.00000
      5      -1.0097      1.00000
      6       0.9260      1.00000
      7       1.5270      1.00000
      8       3.8950     -0.00000
      9       4.2882     -0.00000
     10       6.7663     -0.00000
     11       7.6997     -0.00000
     12       9.7977      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1301      1.00000
      2      -3.8161      1.00000
      3      -2.3856      1.00000
      4      -1.8427      1.00000
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     10       6.7663     -0.00000
     11       7.6997     -0.00000
     12       9.7977      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1301      1.00000
      2      -3.8161      1.00000
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     10       6.7663     -0.00000
     11       7.6997     -0.00000
     12       9.7977      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6181      1.00000
      2      -9.2989      1.00000
      3      -7.2414      1.00000
      4      -4.4459      1.00000
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      9       7.3131     -0.00000
     10      10.4255      0.00000
     11      10.4432      0.00000
     12      11.1780      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6181      1.00000
      2      -9.2989      1.00000
      3      -7.2414      1.00000
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      9       7.3131     -0.00000
     10      10.4256      0.00000
     11      10.4430      0.00000
     12      11.2574      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6181      1.00000
      2      -9.2989      1.00000
      3      -7.2414      1.00000
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     10      10.4255      0.00000
     11      10.4432      0.00000
     12      11.1848      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
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      9       7.7128     -0.00000
     10       7.9486     -0.00000
     11       8.2691      0.00000
     12       9.1375      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
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     10       7.9486     -0.00000
     11       8.2691      0.00000
     12       9.1375      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
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     10       7.9486     -0.00000
     11       8.2691      0.00000
     12       9.1376      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
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     10       7.9486     -0.00000
     11       8.2691      0.00000
     12       9.1375      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
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     10       7.9486     -0.00000
     11       8.2691      0.00000
     12       9.1375      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
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     10       7.9486     -0.00000
     11       8.2691      0.00000
     12       9.1375      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
      2      -6.8096      1.00000
      3      -4.7362      1.00000
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     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
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     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
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     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
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     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
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     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
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     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
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     10       6.6727     -0.00000
     11       7.3388     -0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
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     10       6.6727     -0.00000
     11       7.3388     -0.00000
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
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     10       6.6727     -0.00000
     11       7.3388     -0.00000
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
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     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2896      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
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     10       6.6727     -0.00000
     11       7.3388     -0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
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     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2896      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
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     10       5.8675     -0.00000
     11       6.9666     -0.00000
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 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
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     10       5.8675     -0.00000
     11       6.9666     -0.00000
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 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
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     10       5.8675     -0.00000
     11       6.9666     -0.00000
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 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3817      1.00000
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     10       6.5482     -0.00000
     11       7.1375     -0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3817      1.00000
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      3      -4.9877      1.00000
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     10       6.5482     -0.00000
     11       7.1375     -0.00000
     12       8.0032     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3817      1.00000
      2      -7.0596      1.00000
      3      -4.9877      1.00000
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     10       6.5482     -0.00000
     11       7.1375     -0.00000
     12       8.0032     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
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      3      -3.2399      1.00000
      4      -0.5002      1.00000
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     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
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     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
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     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
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     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
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      7       3.2003     -0.00049
      8       4.2331     -0.00000
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     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
      4      -0.5002      1.00000
      5       1.4850      1.00000
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      7       3.2003     -0.00049
      8       4.2331     -0.00000
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     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
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      8       3.5396     -0.00000
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     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
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      8       3.5396     -0.00000
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     10       5.0858     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
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      8       3.5396     -0.00000
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     10       5.0858     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
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      8       3.5396     -0.00000
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     10       5.0858     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
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      8       3.5396     -0.00000
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     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
      5      -0.2828      1.00000
      6       1.6198      1.00000
      7       2.1420      1.00071
      8       3.5396     -0.00000
      9       4.4694     -0.00000
     10       5.0858     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6355      1.00000
      2      -3.3230      1.00000
      3      -1.2858      1.00000
      4       0.6588      1.00000
      5       0.7340      1.00000
      6       1.3276      1.00000
      7       2.1334      1.00057
      8       2.5776      0.82917
      9       4.0009     -0.00000
     10       4.7262     -0.00000
     11       4.9273     -0.00000
     12       6.8654     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6355      1.00000
      2      -3.3230      1.00000
      3      -1.2858      1.00000
      4       0.6588      1.00000
      5       0.7340      1.00000
      6       1.3276      1.00000
      7       2.1334      1.00057
      8       2.5776      0.82917
      9       4.0009     -0.00000
     10       4.7262     -0.00000
     11       4.9273     -0.00000
     12       6.8665     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6355      1.00000
      2      -3.3230      1.00000
      3      -1.2858      1.00000
      4       0.6588      1.00000
      5       0.7340      1.00000
      6       1.3276      1.00000
      7       2.1334      1.00057
      8       2.5776      0.82917
      9       4.0009     -0.00000
     10       4.7262     -0.00000
     11       4.9273     -0.00000
     12       6.8682     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1791      1.00000
      2      -2.1018      1.00000
      3      -0.9122      1.00000
      4      -0.8678      1.00000
      5       0.5428      1.00000
      6       0.7422      1.00000
      7       1.6265      1.00000
      8       1.8394      1.00000
      9       3.9899     -0.00000
     10       4.3227     -0.00000
     11       4.7127     -0.00000
     12       6.7809     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1791      1.00000
      2      -2.1018      1.00000
      3      -0.9122      1.00000
      4      -0.8678      1.00000
      5       0.5428      1.00000
      6       0.7422      1.00000
      7       1.6265      1.00000
      8       1.8394      1.00000
      9       3.9899     -0.00000
     10       4.3227     -0.00000
     11       4.7127     -0.00000
     12       6.7809     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1791      1.00000
      2      -2.1018      1.00000
      3      -0.9122      1.00000
      4      -0.8678      1.00000
      5       0.5428      1.00000
      6       0.7422      1.00000
      7       1.6265      1.00000
      8       1.8394      1.00000
      9       3.9899     -0.00000
     10       4.3227     -0.00000
     11       4.7127     -0.00000
     12       6.7809     -0.00000
 Fermi energy:         2.6642981024

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3623      1.00000
      2     -10.0440      1.00000
      3      -7.9920      1.00000
      4      -5.2093      1.00000
      5      -1.8949      1.00000
      6       2.0850      1.00017
      7       4.5327     -0.00000
      8       6.5271     -0.00000
      9       6.7309     -0.00000
     10      10.8515      0.00000
     11      10.8643      0.00000
     12      15.5518      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1143      1.00000
      2      -9.7957      1.00000
      3      -7.7418      1.00000
      4      -4.9544      1.00000
      5      -1.6450      1.00000
      6       2.3302      1.02006
      7       4.7436     -0.00000
      8       6.7332     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0356      0.00000
     12      12.3285      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1143      1.00000
      2      -9.7957      1.00000
      3      -7.7418      1.00000
      4      -4.9544      1.00000
      5      -1.6450      1.00000
      6       2.3302      1.02006
      7       4.7436     -0.00000
      8       6.7332     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0356      0.00000
     12      12.3285      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1143      1.00000
      2      -9.7957      1.00000
      3      -7.7418      1.00000
      4      -4.9544      1.00000
      5      -1.6450      1.00000
      6       2.3302      1.02006
      7       4.7436     -0.00000
      8       6.7332     -0.00000
      9       6.9314     -0.00000
     10      10.9896      0.00000
     11      11.0356      0.00000
     12      12.3285      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.0503      1.00000
      3      -6.9911      1.00000
      4      -4.1922      1.00000
      5      -0.8995      1.00000
      6       3.0305     -0.01311
      7       5.3572     -0.00000
      8       7.2822     -0.00000
      9       7.4672     -0.00000
     10       8.5933      0.00000
     11       9.4431      0.00000
     12      11.1665      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.0503      1.00000
      3      -6.9911      1.00000
      4      -4.1922      1.00000
      5      -0.8995      1.00000
      6       3.0305     -0.01311
      7       5.3572     -0.00000
      8       7.2822     -0.00000
      9       7.4672     -0.00000
     10       8.5933      0.00000
     11       9.4431      0.00000
     12      11.1665      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.0503      1.00000
      3      -6.9911      1.00000
      4      -4.1922      1.00000
      5      -0.8995      1.00000
      6       3.0305     -0.01311
      7       5.3572     -0.00000
      8       7.2822     -0.00000
      9       7.4672     -0.00000
     10       8.5933      0.00000
     11       9.4431      0.00000
     12      11.1665      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1277      1.00000
      2      -7.8063      1.00000
      3      -5.7382      1.00000
      4      -2.9301      1.00000
      5       0.3187      1.00000
      6       3.8666     -0.00000
      7       4.7900     -0.00000
      8       5.8308     -0.00000
      9       6.4763     -0.00000
     10       7.6352     -0.00000
     11       8.3932      0.00000
     12       8.6774      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1277      1.00000
      2      -7.8063      1.00000
      3      -5.7382      1.00000
      4      -2.9301      1.00000
      5       0.3187      1.00000
      6       3.8666     -0.00000
      7       4.7900     -0.00000
      8       5.8308     -0.00000
      9       6.4763     -0.00000
     10       7.6352     -0.00000
     11       8.3932      0.00000
     12       8.6774      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1277      1.00000
      2      -7.8063      1.00000
      3      -5.7382      1.00000
      4      -2.9301      1.00000
      5       0.3187      1.00000
      6       3.8666     -0.00000
      7       4.7900     -0.00000
      8       5.8308     -0.00000
      9       6.4763     -0.00000
     10       7.6352     -0.00000
     11       8.3932      0.00000
     12       8.6774      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3830      1.00000
      2      -6.0600      1.00000
      3      -3.9843      1.00000
      4      -1.2232      1.00000
      5       0.7764      1.00000
      6       1.9781      1.00001
      7       2.5353      0.93728
      8       4.2720     -0.00000
      9       5.7988     -0.00000
     10       6.8530     -0.00000
     11       7.9084     -0.00000
     12       9.7589      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3830      1.00000
      2      -6.0600      1.00000
      3      -3.9843      1.00000
      4      -1.2232      1.00000
      5       0.7764      1.00000
      6       1.9781      1.00001
      7       2.5353      0.93728
      8       4.2720     -0.00000
      9       5.7988     -0.00000
     10       6.8530     -0.00000
     11       7.9084     -0.00000
     12       9.9687      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3830      1.00000
      2      -6.0600      1.00000
      3      -3.9843      1.00000
      4      -1.2232      1.00000
      5       0.7764      1.00000
      6       1.9781      1.00001
      7       2.5353      0.93728
      8       4.2720     -0.00000
      9       5.7988     -0.00000
     10       6.8530     -0.00000
     11       7.9084     -0.00000
     12       9.8184      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1301      1.00000
      2      -3.8161      1.00000
      3      -2.3856      1.00000
      4      -1.8427      1.00000
      5      -1.0097      1.00000
      6       0.9260      1.00000
      7       1.5270      1.00000
      8       3.8950     -0.00000
      9       4.2882     -0.00000
     10       6.7663     -0.00000
     11       7.6997     -0.00000
     12       9.7977      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1301      1.00000
      2      -3.8161      1.00000
      3      -2.3856      1.00000
      4      -1.8427      1.00000
      5      -1.0097      1.00000
      6       0.9260      1.00000
      7       1.5270      1.00000
      8       3.8950     -0.00000
      9       4.2882     -0.00000
     10       6.7663     -0.00000
     11       7.6997     -0.00000
     12       9.7977      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1301      1.00000
      2      -3.8161      1.00000
      3      -2.3856      1.00000
      4      -1.8427      1.00000
      5      -1.0097      1.00000
      6       0.9260      1.00000
      7       1.5270      1.00000
      8       3.8950     -0.00000
      9       4.2882     -0.00000
     10       6.7663     -0.00000
     11       7.6997     -0.00000
     12       9.7977      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6181      1.00000
      2      -9.2989      1.00000
      3      -7.2414      1.00000
      4      -4.4459      1.00000
      5      -1.1472      1.00000
      6       2.8034      0.04022
      7       5.1582     -0.00000
      8       7.1342     -0.00000
      9       7.3131     -0.00000
     10      10.4255      0.00000
     11      10.4432      0.00000
     12      11.1794      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6181      1.00000
      2      -9.2989      1.00000
      3      -7.2414      1.00000
      4      -4.4459      1.00000
      5      -1.1472      1.00000
      6       2.8034      0.04022
      7       5.1582     -0.00000
      8       7.1342     -0.00000
      9       7.3131     -0.00000
     10      10.4255      0.00000
     11      10.4432      0.00000
     12      11.1782      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6181      1.00000
      2      -9.2989      1.00000
      3      -7.2414      1.00000
      4      -4.4459      1.00000
      5      -1.1472      1.00000
      6       2.8034      0.04022
      7       5.1582     -0.00000
      8       7.1342     -0.00000
      9       7.3131     -0.00000
     10      10.4255      0.00000
     11      10.4432      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
      4      -3.4335      1.00000
      5      -0.1615      1.00000
      6       3.6752     -0.00000
      7       5.8607     -0.00000
      8       6.6881     -0.00000
      9       7.7128     -0.00000
     10       7.9486     -0.00000
     11       8.2683      0.00000
     12       9.1177      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
      4      -3.4335      1.00000
      5      -0.1615      1.00000
      6       3.6752     -0.00000
      7       5.8607     -0.00000
      8       6.6881     -0.00000
      9       7.7128     -0.00000
     10       7.9486     -0.00000
     11       8.2683      0.00000
     12       9.1200      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
      4      -3.4335      1.00000
      5      -0.1615      1.00000
      6       3.6752     -0.00000
      7       5.8607     -0.00000
      8       6.6881     -0.00000
      9       7.7128     -0.00000
     10       7.9486     -0.00000
     11       8.2683      0.00000
     12       9.1190      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
      4      -3.4335      1.00000
      5      -0.1615      1.00000
      6       3.6752     -0.00000
      7       5.8607     -0.00000
      8       6.6881     -0.00000
      9       7.7128     -0.00000
     10       7.9486     -0.00000
     11       8.2683      0.00000
     12       9.1177      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
      4      -3.4335      1.00000
      5      -0.1615      1.00000
      6       3.6752     -0.00000
      7       5.8607     -0.00000
      8       6.6881     -0.00000
      9       7.7128     -0.00000
     10       7.9486     -0.00000
     11       8.2683      0.00000
     12       9.1174      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6250      1.00000
      2      -8.3044      1.00000
      3      -6.2399      1.00000
      4      -3.4335      1.00000
      5      -0.1615      1.00000
      6       3.6752     -0.00000
      7       5.8607     -0.00000
      8       6.6881     -0.00000
      9       7.7128     -0.00000
     10       7.9486     -0.00000
     11       8.2683      0.00000
     12       9.1181      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
      2      -6.8096      1.00000
      3      -4.7362      1.00000
      4      -1.9346      1.00000
      5       1.2202      1.00000
      6       2.8672     -0.02723
      7       4.1283     -0.00000
      8       5.2197     -0.00000
      9       6.0486     -0.00000
     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
      2      -6.8096      1.00000
      3      -4.7362      1.00000
      4      -1.9346      1.00000
      5       1.2202      1.00000
      6       2.8672     -0.02723
      7       4.1283     -0.00000
      8       5.2197     -0.00000
      9       6.0486     -0.00000
     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
      2      -6.8096      1.00000
      3      -4.7362      1.00000
      4      -1.9346      1.00000
      5       1.2202      1.00000
      6       2.8672     -0.02723
      7       4.1283     -0.00000
      8       5.2197     -0.00000
      9       6.0486     -0.00000
     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
      2      -6.8096      1.00000
      3      -4.7362      1.00000
      4      -1.9346      1.00000
      5       1.2202      1.00000
      6       2.8672     -0.02723
      7       4.1283     -0.00000
      8       5.2197     -0.00000
      9       6.0486     -0.00000
     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
      2      -6.8096      1.00000
      3      -4.7362      1.00000
      4      -1.9346      1.00000
      5       1.2202      1.00000
      6       2.8672     -0.02723
      7       4.1283     -0.00000
      8       5.2197     -0.00000
      9       6.0486     -0.00000
     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1321      1.00000
      2      -6.8096      1.00000
      3      -4.7362      1.00000
      4      -1.9346      1.00000
      5       1.2202      1.00000
      6       2.8672     -0.02723
      7       4.1283     -0.00000
      8       5.2197     -0.00000
      9       6.0486     -0.00000
     10       7.2270     -0.00000
     11       7.8412     -0.00000
     12       8.4691      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
      3      -2.7460      1.00000
      4      -0.7489      1.00000
      5      -0.0456      1.00000
      6       1.0020      1.00000
      7       2.8300      0.00198
      8       3.4016     -0.00000
      9       5.4059     -0.00000
     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2894      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
      3      -2.7460      1.00000
      4      -0.7489      1.00000
      5      -0.0456      1.00000
      6       1.0020      1.00000
      7       2.8300      0.00198
      8       3.4016     -0.00000
      9       5.4059     -0.00000
     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2894      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
      3      -2.7460      1.00000
      4      -0.7489      1.00000
      5      -0.0456      1.00000
      6       1.0020      1.00000
      7       2.8300      0.00198
      8       3.4016     -0.00000
      9       5.4059     -0.00000
     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2894      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
      3      -2.7460      1.00000
      4      -0.7489      1.00000
      5      -0.0456      1.00000
      6       1.0020      1.00000
      7       2.8300      0.00198
      8       3.4016     -0.00000
      9       5.4059     -0.00000
     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2893      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
      3      -2.7460      1.00000
      4      -0.7489      1.00000
      5      -0.0456      1.00000
      6       1.0020      1.00000
      7       2.8300      0.00198
      8       3.4016     -0.00000
      9       5.4059     -0.00000
     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2894      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1336      1.00000
      2      -4.8125      1.00000
      3      -2.7460      1.00000
      4      -0.7489      1.00000
      5      -0.0456      1.00000
      6       1.0020      1.00000
      7       2.8300      0.00198
      8       3.4016     -0.00000
      9       5.4059     -0.00000
     10       6.6727     -0.00000
     11       7.3388     -0.00000
     12       8.2894      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
      2      -3.5968      1.00000
      3      -2.3928      1.00000
      4      -2.3029      1.00000
      5      -0.5759      1.00000
      6       0.2692      1.00000
      7       2.5134      0.97630
      8       2.9020     -0.03531
      9       5.3686     -0.00000
     10       5.8675     -0.00000
     11       6.9666     -0.00000
     12       8.1027     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
      2      -3.5968      1.00000
      3      -2.3928      1.00000
      4      -2.3029      1.00000
      5      -0.5759      1.00000
      6       0.2692      1.00000
      7       2.5134      0.97630
      8       2.9020     -0.03531
      9       5.3686     -0.00000
     10       5.8675     -0.00000
     11       6.9666     -0.00000
     12       8.1027     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
      2      -3.5968      1.00000
      3      -2.3928      1.00000
      4      -2.3029      1.00000
      5      -0.5759      1.00000
      6       0.2692      1.00000
      7       2.5134      0.97630
      8       2.9020     -0.03531
      9       5.3686     -0.00000
     10       5.8675     -0.00000
     11       6.9666     -0.00000
     12       8.1027     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3817      1.00000
      2      -7.0596      1.00000
      3      -4.9877      1.00000
      4      -2.1804      1.00000
      5       1.0352      1.00000
      6       4.3993     -0.00000
      7       5.0834     -0.00000
      8       5.6350     -0.00000
      9       6.3690     -0.00000
     10       6.5482     -0.00000
     11       7.1375     -0.00000
     12       8.0032     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3817      1.00000
      2      -7.0596      1.00000
      3      -4.9877      1.00000
      4      -2.1804      1.00000
      5       1.0352      1.00000
      6       4.3993     -0.00000
      7       5.0834     -0.00000
      8       5.6350     -0.00000
      9       6.3690     -0.00000
     10       6.5482     -0.00000
     11       7.1375     -0.00000
     12       8.0032     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3817      1.00000
      2      -7.0596      1.00000
      3      -4.9877      1.00000
      4      -2.1804      1.00000
      5       1.0352      1.00000
      6       4.3993     -0.00000
      7       5.0834     -0.00000
      8       5.6350     -0.00000
      9       6.3690     -0.00000
     10       6.5482     -0.00000
     11       7.1375     -0.00000
     12       8.0032     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
      4      -0.5002      1.00000
      5       1.4850      1.00000
      6       2.6281      0.64743
      7       3.2003     -0.00049
      8       4.2331     -0.00000
      9       4.7908     -0.00000
     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
      4      -0.5002      1.00000
      5       1.4850      1.00000
      6       2.6281      0.64743
      7       3.2003     -0.00049
      8       4.2331     -0.00000
      9       4.7908     -0.00000
     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
      4      -0.5002      1.00000
      5       1.4850      1.00000
      6       2.6281      0.64743
      7       3.2003     -0.00049
      8       4.2331     -0.00000
      9       4.7908     -0.00000
     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
      4      -0.5002      1.00000
      5       1.4850      1.00000
      6       2.6281      0.64743
      7       3.2003     -0.00049
      8       4.2331     -0.00000
      9       4.7908     -0.00000
     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
      4      -0.5002      1.00000
      5       1.4850      1.00000
      6       2.6281      0.64743
      7       3.2003     -0.00049
      8       4.2331     -0.00000
      9       4.7908     -0.00000
     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6359      1.00000
      2      -5.3137      1.00000
      3      -3.2399      1.00000
      4      -0.5002      1.00000
      5       1.4850      1.00000
      6       2.6281      0.64743
      7       3.2003     -0.00049
      8       4.2331     -0.00000
      9       4.7908     -0.00000
     10       5.5628     -0.00000
     11       6.6571     -0.00000
     12       7.3686     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
      5      -0.2828      1.00000
      6       1.6198      1.00000
      7       2.1420      1.00071
      8       3.5396     -0.00000
      9       4.4694     -0.00000
     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
      5      -0.2828      1.00000
      6       1.6198      1.00000
      7       2.1420      1.00071
      8       3.5396     -0.00000
      9       4.4694     -0.00000
     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
      5      -0.2828      1.00000
      6       1.6198      1.00000
      7       2.1420      1.00071
      8       3.5396     -0.00000
      9       4.4694     -0.00000
     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
      5      -0.2828      1.00000
      6       1.6198      1.00000
      7       2.1420      1.00071
      8       3.5396     -0.00000
      9       4.4694     -0.00000
     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
      5      -0.2828      1.00000
      6       1.6198      1.00000
      7       2.1420      1.00071
      8       3.5396     -0.00000
      9       4.4694     -0.00000
     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3835      1.00000
      2      -3.0751      1.00000
      3      -1.6482      1.00000
      4      -1.1229      1.00000
      5      -0.2828      1.00000
      6       1.6198      1.00000
      7       2.1420      1.00071
      8       3.5396     -0.00000
      9       4.4694     -0.00000
     10       5.0857     -0.00000
     11       5.4827     -0.00000
     12       7.0922     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6355      1.00000
      2      -3.3230      1.00000
      3      -1.2858      1.00000
      4       0.6588      1.00000
      5       0.7340      1.00000
      6       1.3276      1.00000
      7       2.1334      1.00057
      8       2.5776      0.82919
      9       4.0009     -0.00000
     10       4.7261     -0.00000
     11       4.9273     -0.00000
     12       6.8662     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6355      1.00000
      2      -3.3230      1.00000
      3      -1.2858      1.00000
      4       0.6588      1.00000
      5       0.7340      1.00000
      6       1.3276      1.00000
      7       2.1334      1.00057
      8       2.5776      0.82919
      9       4.0009     -0.00000
     10       4.7261     -0.00000
     11       4.9273     -0.00000
     12       6.8653     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6355      1.00000
      2      -3.3230      1.00000
      3      -1.2858      1.00000
      4       0.6588      1.00000
      5       0.7340      1.00000
      6       1.3276      1.00000
      7       2.1334      1.00057
      8       2.5776      0.82919
      9       4.0009     -0.00000
     10       4.7261     -0.00000
     11       4.9273     -0.00000
     12       6.8653     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1791      1.00000
      2      -2.1018      1.00000
      3      -0.9122      1.00000
      4      -0.8678      1.00000
      5       0.5428      1.00000
      6       0.7422      1.00000
      7       1.6265      1.00000
      8       1.8394      1.00000
      9       3.9899     -0.00000
     10       4.3227     -0.00000
     11       4.7127     -0.00000
     12       6.7809     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1791      1.00000
      2      -2.1018      1.00000
      3      -0.9122      1.00000
      4      -0.8678      1.00000
      5       0.5428      1.00000
      6       0.7422      1.00000
      7       1.6265      1.00000
      8       1.8394      1.00000
      9       3.9899     -0.00000
     10       4.3227     -0.00000
     11       4.7127     -0.00000
     12       6.7809     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1791      1.00000
      2      -2.1018      1.00000
      3      -0.9122      1.00000
      4      -0.8678      1.00000
      5       0.5428      1.00000
      6       0.7422      1.00000
      7       1.6265      1.00000
      8       1.8394      1.00000
      9       3.9899     -0.00000
     10       4.3227     -0.00000
     11       4.7127     -0.00000
     12       6.7809     -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  15.775   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   1.881  -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
117.836 -62.925   0.000  -0.317  -0.000  -0.000   0.013   0.000
-62.925  33.602  -0.000   0.159   0.000   0.000  -0.005  -0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.317   0.159  -0.000   1.650   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
  0.013  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.1396: real time     99.5123
    FORNL :  cpu time      0.1983: real time      0.1996
    FORCOR:  cpu time      1.2013: real time      1.2040
    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
 -----------------------------------------------------------------------------------------------
   -.140E-05 0.191E-05 0.156E+03   0.501E-13 0.256E-13 -.155E+03   0.206E-05 -.182E-05 -.953E+00
   -.633E-05 -.226E-05 0.512E+02   -.140E-12 -.806E-13 -.517E+02   0.654E-05 0.219E-05 0.487E+00
   -.166E-05 0.205E-05 -.513E+02   0.142E-12 0.835E-13 0.518E+02   0.257E-05 -.218E-05 -.460E+00
   -.530E-05 0.215E-05 -.155E+03   -.479E-13 -.292E-13 0.155E+03   0.533E-05 -.257E-05 0.923E+00
 -----------------------------------------------------------------------------------------------
   -.160E-04 0.381E-05 0.127E-01   0.416E-14 -.674E-15 0.000E+00   0.165E-04 -.438E-05 -.309E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.050081
      1.42873      0.82488      2.33051        -0.000000      0.000000      0.004783
      2.85746      1.64976      4.67139         0.000000     -0.000000      0.019458
      0.00000      0.00000      7.00761        -0.000001     -0.000000      0.025840
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.009454


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92893117 eV

  energy  without entropy=      -10.92820331  energy(sigma->0) =      -10.92868855
 
 d Force = 0.1061242E-03[ 0.629E-04, 0.149E-03]  d Energy = 0.9376971E-04 0.124E-04
 d Force = 0.4535128E+00[ 0.453E+00, 0.454E+00]  d Ewald  = 0.4535128E+00-0.282E-07


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


    POTLOK:  cpu time      1.2034: real time      1.2061


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.516E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3484
 eigenvalue spectrum of G is  2.3484


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


    WAVPRE:  cpu time      0.0036: real time      0.0241
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2031: real time      1.2058
    EDDIAG:  cpu time    135.5313: real time    136.0507
    CHARGE:  cpu time      0.1024: real time      0.1029
 writing wavefunctions
     LOOP+:  cpu time   1473.0304: real time   1478.6755


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


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7959: real time      0.7974
    TRIAL :  cpu time    135.9575: real time    136.4663
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1031: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.2711: real time    137.8535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2325533E-03  (-0.6269144E-03)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0022941 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -507.28036995
  -exchange      EXHF   =        26.49249303
  -V(xc)+E(xc)   XCENC  =       -66.89290517
  PAW double counting   =     82754.06743636   -82673.30703079
  entropy T*S    EENTRO =        -0.00068171
  eigenvalues    EBANDS =       -34.51531766
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92869398 eV

  energy without entropy =      -10.92801227  energy(sigma->0) =      -10.92846675
  exchange ACFDT corr.  =        -0.00270021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7946: real time      0.7961
    TRIAL :  cpu time    134.9632: real time    135.4861
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.2725: real time    136.7985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063158E-03  (-0.2295263E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0022927 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -507.10634193
  -exchange      EXHF   =        26.49155656
  -V(xc)+E(xc)   XCENC  =       -66.89323479
  PAW double counting   =     82754.76861909   -82674.00820911
  entropy T*S    EENTRO =        -0.00067377
  eigenvalues    EBANDS =       -34.68830513
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92890030 eV

  energy without entropy =      -10.92822653  energy(sigma->0) =      -10.92867571
  exchange ACFDT corr.  =        -0.00268416  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      0.7923: real time      0.7937
    TRIAL :  cpu time    135.7559: real time    136.2862
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    137.0644: real time    137.5978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1979632E-05  (-0.1640170E-03)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0022936 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -506.99324878
  -exchange      EXHF   =        26.49084999
  -V(xc)+E(xc)   XCENC  =       -66.89348213
  PAW double counting   =     82755.60959278   -82674.84914761
  entropy T*S    EENTRO =        -0.00067585
  eigenvalues    EBANDS =       -34.80048948
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92890228 eV

  energy without entropy =      -10.92822643  energy(sigma->0) =      -10.92867699
  exchange ACFDT corr.  =        -0.00267509  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4077: real time      0.4090
    SETDIJ:  cpu time      0.7923: real time      0.7941
    TRIAL :  cpu time    135.7407: real time    136.2568
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.0462: real time    137.5660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5733882E-04  (-0.1218264E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0022952 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -507.00785892
  -exchange      EXHF   =        26.49074231
  -V(xc)+E(xc)   XCENC  =       -66.89352106
  PAW double counting   =     82756.55693883   -82675.79649853
  entropy T*S    EENTRO =        -0.00068133
  eigenvalues    EBANDS =       -34.78578313
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92895962 eV

  energy without entropy =      -10.92827828  energy(sigma->0) =      -10.92873251
  exchange ACFDT corr.  =        -0.00267680  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4101
    SETDIJ:  cpu time      0.7920: real time      0.7935
    TRIAL :  cpu time    135.6393: real time    136.1470
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.9462: real time    137.4570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4477850E-05  (-0.4418906E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0022962 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -507.07026148
  -exchange      EXHF   =        26.49093121
  -V(xc)+E(xc)   XCENC  =       -66.89345626
  PAW double counting   =     82758.22965626   -82677.46921497
  entropy T*S    EENTRO =        -0.00068426
  eigenvalues    EBANDS =       -34.72363424
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92896409 eV

  energy without entropy =      -10.92827984  energy(sigma->0) =      -10.92873601
  exchange ACFDT corr.  =        -0.00268202  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4103: real time      0.4115
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    135.8609: real time    136.3509
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.1727: real time    137.6661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562764E-04  (-0.1752863E-05)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0022958 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -507.10174768
  -exchange      EXHF   =        26.49107458
  -V(xc)+E(xc)   XCENC  =       -66.89340682
  PAW double counting   =     82760.61264809   -82679.85221977
  entropy T*S    EENTRO =        -0.00068435
  eigenvalues    EBANDS =       -34.69234059
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92897972 eV

  energy without entropy =      -10.92829538  energy(sigma->0) =      -10.92875161
  exchange ACFDT corr.  =        -0.00268436  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time    136.5640: real time    137.0598
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    137.8706: real time    138.3698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2644012E-06  (-0.1335497E-04)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0022946 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -507.09060630
  -exchange      EXHF   =        26.49106373
  -V(xc)+E(xc)   XCENC  =       -66.89341034
  PAW double counting   =     82763.58049293   -82682.82006938
  entropy T*S    EENTRO =        -0.00068390
  eigenvalues    EBANDS =       -34.70346301
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92897999 eV

  energy without entropy =      -10.92829609  energy(sigma->0) =      -10.92875202
  exchange ACFDT corr.  =        -0.00268350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4097
    SETDIJ:  cpu time      0.7943: real time      0.7959
    TRIAL :  cpu time    135.2067: real time    135.6905
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    134.8993: real time    135.3905
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    271.4144: real time    272.3927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5499544E-05  (-0.1468412E-06)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0022933 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.59826357
  -Hartree energ DENC   =      -507.06749953
  -exchange      EXHF   =        26.49095064
  -V(xc)+E(xc)   XCENC  =       -66.89343667
  PAW double counting   =     82766.70623234   -82685.94582191
  entropy T*S    EENTRO =        -0.00068446
  eigenvalues    EBANDS =       -34.72645895
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92898549 eV

  energy without entropy =      -10.92830103  energy(sigma->0) =      -10.92875733
  exchange ACFDT corr.  =        -0.00268200  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0054


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3713       2 -70.4152       3 -70.4166       4 -70.3807
 
 
 
 E-fermi :   2.6644     XC(G=0):  -4.7764     alpha+bet : -8.1680

 Fermi energy:         2.6644014345

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3590      1.00000
      2     -10.0438      1.00000
      3      -7.9903      1.00000
      4      -5.2103      1.00000
      5      -1.8948      1.00000
      6       2.0825      1.00016
      7       4.5312     -0.00000
      8       6.5262     -0.00000
      9       6.7290     -0.00000
     10      10.8507      0.00000
     11      10.8628      0.00000
     12      15.5559      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1110      1.00000
      2      -9.7954      1.00000
      3      -7.7401      1.00000
      4      -4.9554      1.00000
      5      -1.6449      1.00000
      6       2.3278      1.01941
      7       4.7422     -0.00000
      8       6.7323     -0.00000
      9       6.9295     -0.00000
     10      10.9886      0.00000
     11      11.0346      0.00000
     12      12.3312      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1110      1.00000
      2      -9.7954      1.00000
      3      -7.7401      1.00000
      4      -4.9554      1.00000
      5      -1.6449      1.00000
      6       2.3278      1.01941
      7       4.7422     -0.00000
      8       6.7323     -0.00000
      9       6.9295     -0.00000
     10      10.9886      0.00000
     11      11.0346      0.00000
     12      12.3312      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1110      1.00000
      2      -9.7954      1.00000
      3      -7.7401      1.00000
      4      -4.9554      1.00000
      5      -1.6449      1.00000
      6       2.3278      1.01941
      7       4.7422     -0.00000
      8       6.7323     -0.00000
      9       6.9295     -0.00000
     10      10.9886      0.00000
     11      11.0346      0.00000
     12      12.3312      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9893      1.00000
      4      -4.1933      1.00000
      5      -0.8994      1.00000
      6       3.0282     -0.01361
      7       5.3559     -0.00000
      8       7.2817     -0.00000
      9       7.4657     -0.00000
     10       8.5957      0.00000
     11       9.4433      0.00000
     12      11.1677      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9893      1.00000
      4      -4.1933      1.00000
      5      -0.8994      1.00000
      6       3.0282     -0.01361
      7       5.3559     -0.00000
      8       7.2817     -0.00000
      9       7.4657     -0.00000
     10       8.5957      0.00000
     11       9.4433      0.00000
     12      11.1677      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9893      1.00000
      4      -4.1933      1.00000
      5      -0.8994      1.00000
      6       3.0282     -0.01361
      7       5.3559     -0.00000
      8       7.2817     -0.00000
      9       7.4657     -0.00000
     10       8.5957      0.00000
     11       9.4433      0.00000
     12      11.1677      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1244      1.00000
      2      -7.8060      1.00000
      3      -5.7365      1.00000
      4      -2.9311      1.00000
      5       0.3189      1.00000
      6       3.8666     -0.00000
      7       4.7911     -0.00000
      8       5.8309     -0.00000
      9       6.4752     -0.00000
     10       7.6368     -0.00000
     11       8.3922      0.00000
     12       8.6760      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1244      1.00000
      2      -7.8060      1.00000
      3      -5.7365      1.00000
      4      -2.9311      1.00000
      5       0.3189      1.00000
      6       3.8666     -0.00000
      7       4.7911     -0.00000
      8       5.8309     -0.00000
      9       6.4752     -0.00000
     10       7.6368     -0.00000
     11       8.3922      0.00000
     12       8.6763      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1244      1.00000
      2      -7.8060      1.00000
      3      -5.7365      1.00000
      4      -2.9311      1.00000
      5       0.3189      1.00000
      6       3.8666     -0.00000
      7       4.7911     -0.00000
      8       5.8309     -0.00000
      9       6.4752     -0.00000
     10       7.6368     -0.00000
     11       8.3922      0.00000
     12       8.6762      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3797      1.00000
      2      -6.0597      1.00000
      3      -3.9825      1.00000
      4      -1.2240      1.00000
      5       0.7794      1.00000
      6       1.9789      1.00001
      7       2.5353      0.93843
      8       4.2739     -0.00000
      9       5.7968     -0.00000
     10       6.8520     -0.00000
     11       7.9071     -0.00000
     12       9.9222      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3797      1.00000
      2      -6.0597      1.00000
      3      -3.9825      1.00000
      4      -1.2240      1.00000
      5       0.7794      1.00000
      6       1.9789      1.00001
      7       2.5353      0.93843
      8       4.2739     -0.00000
      9       5.7968     -0.00000
     10       6.8520     -0.00000
     11       7.9071     -0.00000
     12       9.9765      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3797      1.00000
      2      -6.0597      1.00000
      3      -3.9825      1.00000
      4      -1.2240      1.00000
      5       0.7794      1.00000
      6       1.9789      1.00001
      7       2.5353      0.93843
      8       4.2739     -0.00000
      9       5.7968     -0.00000
     10       6.8520     -0.00000
     11       7.9071     -0.00000
     12      10.0713      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1267      1.00000
      2      -3.8158      1.00000
      3      -2.3821      1.00000
      4      -1.8408      1.00000
      5      -1.0093      1.00000
      6       0.9269      1.00000
      7       1.5269      1.00000
      8       3.8941     -0.00000
      9       4.2883     -0.00000
     10       6.7662     -0.00000
     11       7.6980     -0.00000
     12       9.8009      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1267      1.00000
      2      -3.8158      1.00000
      3      -2.3821      1.00000
      4      -1.8408      1.00000
      5      -1.0093      1.00000
      6       0.9269      1.00000
      7       1.5269      1.00000
      8       3.8941     -0.00000
      9       4.2883     -0.00000
     10       6.7662     -0.00000
     11       7.6980     -0.00000
     12       9.8009      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1267      1.00000
      2      -3.8158      1.00000
      3      -2.3821      1.00000
      4      -1.8408      1.00000
      5      -1.0093      1.00000
      6       0.9269      1.00000
      7       1.5269      1.00000
      8       3.8941     -0.00000
      9       4.2883     -0.00000
     10       6.7662     -0.00000
     11       7.6980     -0.00000
     12       9.8009      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2986      1.00000
      3      -7.2397      1.00000
      4      -4.4470      1.00000
      5      -1.1471      1.00000
      6       2.8010      0.04516
      7       5.1568     -0.00000
      8       7.1334     -0.00000
      9       7.3113     -0.00000
     10      10.4286      0.00000
     11      10.4459      0.00000
     12      11.1772      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2986      1.00000
      3      -7.2397      1.00000
      4      -4.4470      1.00000
      5      -1.1471      1.00000
      6       2.8010      0.04516
      7       5.1568     -0.00000
      8       7.1334     -0.00000
      9       7.3113     -0.00000
     10      10.4286      0.00000
     11      10.4459      0.00000
     12      11.2544      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2986      1.00000
      3      -7.2397      1.00000
      4      -4.4470      1.00000
      5      -1.1471      1.00000
      6       2.8010      0.04516
      7       5.1568     -0.00000
      8       7.1334     -0.00000
      9       7.3113     -0.00000
     10      10.4286      0.00000
     11      10.4459      0.00000
     12      11.1832      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2677      0.00000
     12       9.1338      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2677      0.00000
     12       9.1337      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2677      0.00000
     12       9.1338      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2677      0.00000
     12       9.1338      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2677      0.00000
     12       9.1338      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2677      0.00000
     12       9.1338      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02825
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02825
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02825
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02825
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02825
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02825
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2894      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2894      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2894      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2894      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2894      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2894      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6579      1.00000
      2      -3.5931      1.00000
      3      -2.3925      1.00000
      4      -2.3025      1.00000
      5      -0.5740      1.00000
      6       0.2709      1.00000
      7       2.5124      0.97846
      8       2.9011     -0.03522
      9       5.3690     -0.00000
     10       5.8675     -0.00000
     11       6.9694     -0.00000
     12       8.1025     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6579      1.00000
      2      -3.5931      1.00000
      3      -2.3925      1.00000
      4      -2.3025      1.00000
      5      -0.5740      1.00000
      6       0.2709      1.00000
      7       2.5124      0.97846
      8       2.9011     -0.03522
      9       5.3690     -0.00000
     10       5.8675     -0.00000
     11       6.9694     -0.00000
     12       8.1025     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6579      1.00000
      2      -3.5931      1.00000
      3      -2.3925      1.00000
      4      -2.3025      1.00000
      5      -0.5740      1.00000
      6       0.2709      1.00000
      7       2.5124      0.97846
      8       2.9011     -0.03522
      9       5.3690     -0.00000
     10       5.8675     -0.00000
     11       6.9694     -0.00000
     12       8.1025     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3784      1.00000
      2      -7.0593      1.00000
      3      -4.9859      1.00000
      4      -2.1814      1.00000
      5       1.0355      1.00000
      6       4.3997     -0.00000
      7       5.0861     -0.00000
      8       5.6363     -0.00000
      9       6.3694     -0.00000
     10       6.5480     -0.00000
     11       7.1365     -0.00000
     12       8.0049     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3784      1.00000
      2      -7.0593      1.00000
      3      -4.9859      1.00000
      4      -2.1814      1.00000
      5       1.0355      1.00000
      6       4.3997     -0.00000
      7       5.0861     -0.00000
      8       5.6363     -0.00000
      9       6.3694     -0.00000
     10       6.5480     -0.00000
     11       7.1365     -0.00000
     12       8.0049     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3784      1.00000
      2      -7.0593      1.00000
      3      -4.9859      1.00000
      4      -2.1814      1.00000
      5       1.0355      1.00000
      6       4.3997     -0.00000
      7       5.0861     -0.00000
      8       5.6363     -0.00000
      9       6.3694     -0.00000
     10       6.5480     -0.00000
     11       7.1365     -0.00000
     12       8.0049     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64530
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64530
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64530
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64530
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64530
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64530
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6322      1.00000
      2      -3.3227      1.00000
      3      -1.2839      1.00000
      4       0.6615      1.00000
      5       0.7371      1.00000
      6       1.3282      1.00000
      7       2.1339      1.00057
      8       2.5776      0.83028
      9       4.0024     -0.00000
     10       4.7268     -0.00000
     11       4.9283     -0.00000
     12       6.8644     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6322      1.00000
      2      -3.3227      1.00000
      3      -1.2839      1.00000
      4       0.6615      1.00000
      5       0.7371      1.00000
      6       1.3282      1.00000
      7       2.1339      1.00057
      8       2.5776      0.83028
      9       4.0024     -0.00000
     10       4.7268     -0.00000
     11       4.9283     -0.00000
     12       6.8653     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6322      1.00000
      2      -3.3227      1.00000
      3      -1.2839      1.00000
      4       0.6615      1.00000
      5       0.7371      1.00000
      6       1.3282      1.00000
      7       2.1339      1.00057
      8       2.5776      0.83028
      9       4.0024     -0.00000
     10       4.7268     -0.00000
     11       4.9283     -0.00000
     12       6.8666     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0981      1.00000
      3      -0.9119      1.00000
      4      -0.8674      1.00000
      5       0.5462      1.00000
      6       0.7440      1.00000
      7       1.6283      1.00000
      8       1.8397      1.00000
      9       3.9907     -0.00000
     10       4.3218     -0.00000
     11       4.7122     -0.00000
     12       6.7798     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0981      1.00000
      3      -0.9119      1.00000
      4      -0.8674      1.00000
      5       0.5462      1.00000
      6       0.7440      1.00000
      7       1.6283      1.00000
      8       1.8397      1.00000
      9       3.9907     -0.00000
     10       4.3218     -0.00000
     11       4.7122     -0.00000
     12       6.7798     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0981      1.00000
      3      -0.9119      1.00000
      4      -0.8674      1.00000
      5       0.5462      1.00000
      6       0.7440      1.00000
      7       1.6283      1.00000
      8       1.8397      1.00000
      9       3.9907     -0.00000
     10       4.3218     -0.00000
     11       4.7122     -0.00000
     12       6.7798     -0.00000
 Fermi energy:         2.6644014345

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3590      1.00000
      2     -10.0438      1.00000
      3      -7.9903      1.00000
      4      -5.2103      1.00000
      5      -1.8948      1.00000
      6       2.0825      1.00016
      7       4.5312     -0.00000
      8       6.5262     -0.00000
      9       6.7290     -0.00000
     10      10.8507      0.00000
     11      10.8628      0.00000
     12      15.5555      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1110      1.00000
      2      -9.7954      1.00000
      3      -7.7401      1.00000
      4      -4.9554      1.00000
      5      -1.6449      1.00000
      6       2.3277      1.01941
      7       4.7422     -0.00000
      8       6.7323     -0.00000
      9       6.9295     -0.00000
     10      10.9886      0.00000
     11      11.0346      0.00000
     12      12.3312      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1110      1.00000
      2      -9.7954      1.00000
      3      -7.7401      1.00000
      4      -4.9554      1.00000
      5      -1.6449      1.00000
      6       2.3277      1.01941
      7       4.7422     -0.00000
      8       6.7323     -0.00000
      9       6.9295     -0.00000
     10      10.9886      0.00000
     11      11.0346      0.00000
     12      12.3312      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1110      1.00000
      2      -9.7954      1.00000
      3      -7.7401      1.00000
      4      -4.9554      1.00000
      5      -1.6449      1.00000
      6       2.3277      1.01941
      7       4.7422     -0.00000
      8       6.7323     -0.00000
      9       6.9295     -0.00000
     10      10.9886      0.00000
     11      11.0346      0.00000
     12      12.3312      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9893      1.00000
      4      -4.1933      1.00000
      5      -0.8994      1.00000
      6       3.0282     -0.01361
      7       5.3559     -0.00000
      8       7.2817     -0.00000
      9       7.4657     -0.00000
     10       8.5957      0.00000
     11       9.4433      0.00000
     12      11.1677      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9893      1.00000
      4      -4.1933      1.00000
      5      -0.8994      1.00000
      6       3.0282     -0.01361
      7       5.3559     -0.00000
      8       7.2817     -0.00000
      9       7.4657     -0.00000
     10       8.5957      0.00000
     11       9.4433      0.00000
     12      11.1677      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3667      1.00000
      2      -9.0501      1.00000
      3      -6.9893      1.00000
      4      -4.1933      1.00000
      5      -0.8994      1.00000
      6       3.0282     -0.01361
      7       5.3559     -0.00000
      8       7.2817     -0.00000
      9       7.4657     -0.00000
     10       8.5957      0.00000
     11       9.4433      0.00000
     12      11.1677      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1244      1.00000
      2      -7.8060      1.00000
      3      -5.7365      1.00000
      4      -2.9311      1.00000
      5       0.3189      1.00000
      6       3.8666     -0.00000
      7       4.7911     -0.00000
      8       5.8309     -0.00000
      9       6.4752     -0.00000
     10       7.6368     -0.00000
     11       8.3922      0.00000
     12       8.6757      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1244      1.00000
      2      -7.8060      1.00000
      3      -5.7365      1.00000
      4      -2.9311      1.00000
      5       0.3189      1.00000
      6       3.8666     -0.00000
      7       4.7911     -0.00000
      8       5.8309     -0.00000
      9       6.4752     -0.00000
     10       7.6368     -0.00000
     11       8.3922      0.00000
     12       8.6757      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1244      1.00000
      2      -7.8060      1.00000
      3      -5.7365      1.00000
      4      -2.9311      1.00000
      5       0.3189      1.00000
      6       3.8666     -0.00000
      7       4.7911     -0.00000
      8       5.8309     -0.00000
      9       6.4752     -0.00000
     10       7.6368     -0.00000
     11       8.3922      0.00000
     12       8.6757      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3797      1.00000
      2      -6.0597      1.00000
      3      -3.9825      1.00000
      4      -1.2240      1.00000
      5       0.7794      1.00000
      6       1.9789      1.00001
      7       2.5352      0.93844
      8       4.2739     -0.00000
      9       5.7968     -0.00000
     10       6.8520     -0.00000
     11       7.9071     -0.00000
     12       9.6916      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3797      1.00000
      2      -6.0597      1.00000
      3      -3.9825      1.00000
      4      -1.2240      1.00000
      5       0.7794      1.00000
      6       1.9789      1.00001
      7       2.5352      0.93844
      8       4.2739     -0.00000
      9       5.7968     -0.00000
     10       6.8520     -0.00000
     11       7.9071     -0.00000
     12       9.9247      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3797      1.00000
      2      -6.0597      1.00000
      3      -3.9825      1.00000
      4      -1.2240      1.00000
      5       0.7794      1.00000
      6       1.9789      1.00001
      7       2.5352      0.93844
      8       4.2739     -0.00000
      9       5.7968     -0.00000
     10       6.8520     -0.00000
     11       7.9071     -0.00000
     12       9.7713      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1267      1.00000
      2      -3.8158      1.00000
      3      -2.3821      1.00000
      4      -1.8408      1.00000
      5      -1.0093      1.00000
      6       0.9269      1.00000
      7       1.5269      1.00000
      8       3.8941     -0.00000
      9       4.2883     -0.00000
     10       6.7662     -0.00000
     11       7.6980     -0.00000
     12       9.8009      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1267      1.00000
      2      -3.8158      1.00000
      3      -2.3821      1.00000
      4      -1.8408      1.00000
      5      -1.0093      1.00000
      6       0.9269      1.00000
      7       1.5268      1.00000
      8       3.8941     -0.00000
      9       4.2883     -0.00000
     10       6.7662     -0.00000
     11       7.6980     -0.00000
     12       9.8009      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1267      1.00000
      2      -3.8158      1.00000
      3      -2.3821      1.00000
      4      -1.8408      1.00000
      5      -1.0093      1.00000
      6       0.9269      1.00000
      7       1.5269      1.00000
      8       3.8941     -0.00000
      9       4.2883     -0.00000
     10       6.7662     -0.00000
     11       7.6980     -0.00000
     12       9.8009      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2986      1.00000
      3      -7.2397      1.00000
      4      -4.4470      1.00000
      5      -1.1471      1.00000
      6       2.8010      0.04516
      7       5.1568     -0.00000
      8       7.1334     -0.00000
      9       7.3113     -0.00000
     10      10.4286      0.00000
     11      10.4459      0.00000
     12      11.1784      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2986      1.00000
      3      -7.2397      1.00000
      4      -4.4470      1.00000
      5      -1.1471      1.00000
      6       2.8010      0.04516
      7       5.1568     -0.00000
      8       7.1334     -0.00000
      9       7.3113     -0.00000
     10      10.4286      0.00000
     11      10.4459      0.00000
     12      11.1774      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6149      1.00000
      2      -9.2986      1.00000
      3      -7.2397      1.00000
      4      -4.4470      1.00000
      5      -1.1471      1.00000
      6       2.8010      0.04516
      7       5.1568     -0.00000
      8       7.1334     -0.00000
      9       7.3113     -0.00000
     10      10.4286      0.00000
     11      10.4459      0.00000
     12      11.1825      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2674      0.00000
     12       9.1195      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2674      0.00000
     12       9.1214      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2674      0.00000
     12       9.1207      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2674      0.00000
     12       9.1195      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2674      0.00000
     12       9.1194      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6217      1.00000
      2      -8.3041      1.00000
      3      -6.2381      1.00000
      4      -3.4345      1.00000
      5      -0.1613      1.00000
      6       3.6732     -0.00000
      7       5.8600     -0.00000
      8       6.6903     -0.00000
      9       7.7128     -0.00000
     10       7.9479     -0.00000
     11       8.2674      0.00000
     12       9.1199      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02824
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02824
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02824
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02824
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02824
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1288      1.00000
      2      -6.8093      1.00000
      3      -4.7344      1.00000
      4      -1.9355      1.00000
      5       1.2207      1.00000
      6       2.8702     -0.02824
      7       4.1284     -0.00000
      8       5.2179     -0.00000
      9       6.0504     -0.00000
     10       7.2263     -0.00000
     11       7.8431     -0.00000
     12       8.4687      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2892      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2892      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2892      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2892      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2892      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1303      1.00000
      2      -4.8122      1.00000
      3      -2.7441      1.00000
      4      -0.7459      1.00000
      5      -0.0457      1.00000
      6       1.0020      1.00000
      7       2.8315      0.00096
      8       3.4020     -0.00000
      9       5.4052     -0.00000
     10       6.6723     -0.00000
     11       7.3399     -0.00000
     12       8.2892      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6579      1.00000
      2      -3.5931      1.00000
      3      -2.3925      1.00000
      4      -2.3025      1.00000
      5      -0.5740      1.00000
      6       0.2709      1.00000
      7       2.5124      0.97846
      8       2.9011     -0.03522
      9       5.3690     -0.00000
     10       5.8675     -0.00000
     11       6.9694     -0.00000
     12       8.1025     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6579      1.00000
      2      -3.5931      1.00000
      3      -2.3925      1.00000
      4      -2.3025      1.00000
      5      -0.5740      1.00000
      6       0.2709      1.00000
      7       2.5124      0.97847
      8       2.9011     -0.03522
      9       5.3690     -0.00000
     10       5.8675     -0.00000
     11       6.9694     -0.00000
     12       8.1025     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6579      1.00000
      2      -3.5931      1.00000
      3      -2.3925      1.00000
      4      -2.3025      1.00000
      5      -0.5740      1.00000
      6       0.2709      1.00000
      7       2.5124      0.97846
      8       2.9011     -0.03522
      9       5.3690     -0.00000
     10       5.8675     -0.00000
     11       6.9694     -0.00000
     12       8.1025     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3784      1.00000
      2      -7.0593      1.00000
      3      -4.9859      1.00000
      4      -2.1814      1.00000
      5       1.0355      1.00000
      6       4.3997     -0.00000
      7       5.0861     -0.00000
      8       5.6363     -0.00000
      9       6.3694     -0.00000
     10       6.5480     -0.00000
     11       7.1365     -0.00000
     12       8.0049     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3784      1.00000
      2      -7.0593      1.00000
      3      -4.9859      1.00000
      4      -2.1814      1.00000
      5       1.0355      1.00000
      6       4.3997     -0.00000
      7       5.0861     -0.00000
      8       5.6363     -0.00000
      9       6.3694     -0.00000
     10       6.5480     -0.00000
     11       7.1365     -0.00000
     12       8.0049     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3784      1.00000
      2      -7.0593      1.00000
      3      -4.9859      1.00000
      4      -2.1814      1.00000
      5       1.0355      1.00000
      6       4.3997     -0.00000
      7       5.0861     -0.00000
      8       5.6363     -0.00000
      9       6.3694     -0.00000
     10       6.5480     -0.00000
     11       7.1365     -0.00000
     12       8.0049     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64532
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64532
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64532
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64532
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64532
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6326      1.00000
      2      -5.3134      1.00000
      3      -3.2380      1.00000
      4      -0.5010      1.00000
      5       1.4880      1.00000
      6       2.6291      0.64532
      7       3.2003     -0.00049
      8       4.2360     -0.00000
      9       4.7925     -0.00000
     10       5.5631     -0.00000
     11       6.6551     -0.00000
     12       7.3692     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3801      1.00000
      2      -3.0748      1.00000
      3      -1.6448      1.00000
      4      -1.1211      1.00000
      5      -0.2824      1.00000
      6       1.6208      1.00000
      7       2.1422      1.00070
      8       3.5423     -0.00000
      9       4.4690     -0.00000
     10       5.0861     -0.00000
     11       5.4824     -0.00000
     12       7.0937     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6322      1.00000
      2      -3.3227      1.00000
      3      -1.2839      1.00000
      4       0.6615      1.00000
      5       0.7371      1.00000
      6       1.3282      1.00000
      7       2.1339      1.00057
      8       2.5776      0.83030
      9       4.0024     -0.00000
     10       4.7268     -0.00000
     11       4.9283     -0.00000
     12       6.8650     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6322      1.00000
      2      -3.3227      1.00000
      3      -1.2839      1.00000
      4       0.6615      1.00000
      5       0.7371      1.00000
      6       1.3282      1.00000
      7       2.1339      1.00057
      8       2.5776      0.83029
      9       4.0024     -0.00000
     10       4.7268     -0.00000
     11       4.9283     -0.00000
     12       6.8643     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6322      1.00000
      2      -3.3227      1.00000
      3      -1.2839      1.00000
      4       0.6615      1.00000
      5       0.7371      1.00000
      6       1.3282      1.00000
      7       2.1339      1.00057
      8       2.5776      0.83030
      9       4.0024     -0.00000
     10       4.7268     -0.00000
     11       4.9283     -0.00000
     12       6.8642     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0981      1.00000
      3      -0.9119      1.00000
      4      -0.8674      1.00000
      5       0.5462      1.00000
      6       0.7440      1.00000
      7       1.6283      1.00000
      8       1.8397      1.00000
      9       3.9907     -0.00000
     10       4.3218     -0.00000
     11       4.7122     -0.00000
     12       6.7798     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0981      1.00000
      3      -0.9119      1.00000
      4      -0.8674      1.00000
      5       0.5462      1.00000
      6       0.7440      1.00000
      7       1.6283      1.00000
      8       1.8397      1.00000
      9       3.9907     -0.00000
     10       4.3218     -0.00000
     11       4.7122     -0.00000
     12       6.7798     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1760      1.00000
      2      -2.0981      1.00000
      3      -0.9119      1.00000
      4      -0.8674      1.00000
      5       0.5462      1.00000
      6       0.7440      1.00000
      7       1.6283      1.00000
      8       1.8397      1.00000
      9       3.9907     -0.00000
     10       4.3218     -0.00000
     11       4.7122     -0.00000
     12       6.7798     -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   1.880   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  13.799  -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   1.880   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
117.848 -62.931   0.000  -0.317  -0.000  -0.000   0.013   0.000
-62.931  33.606  -0.000   0.160   0.000   0.000  -0.005  -0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.317   0.160  -0.000   1.650   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
  0.013  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.9505: real time     99.2994
    FORNL :  cpu time      0.1986: real time      0.1999
    FORCOR:  cpu time      1.2030: real time      1.2058
    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
 -----------------------------------------------------------------------------------------------
   -.109E-05 0.154E-05 0.156E+03   0.432E-13 0.310E-13 -.155E+03   0.130E-05 -.156E-05 -.954E+00
   -.674E-06 0.224E-06 0.511E+02   -.133E-12 -.868E-13 -.516E+02   0.581E-06 -.384E-06 0.498E+00
   -.971E-06 0.669E-06 -.513E+02   0.142E-12 0.841E-13 0.518E+02   0.126E-05 -.754E-06 -.468E+00
   -.302E-05 0.210E-05 -.155E+03   -.487E-13 -.290E-13 0.155E+03   0.290E-05 -.235E-05 0.923E+00
 -----------------------------------------------------------------------------------------------
   -.649E-05 0.455E-05 -.190E-01   0.416E-14 -.674E-15 0.000E+00   0.604E-05 -.505E-05 -.566E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.042555
      1.42873      0.82488      2.33042        -0.000001     -0.000000      0.004231
      2.85746      1.64976      4.67273         0.000001      0.000001      0.008958
      0.00000      0.00000      7.00918        -0.000001     -0.000000      0.029366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.019721


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92898549 eV

  energy  without entropy=      -10.92830103  energy(sigma->0) =      -10.92875733
 
 d Force = 0.6191265E-04[ 0.577E-04, 0.662E-04]  d Energy = 0.5431656E-04 0.760E-05
 d Force = 0.3169594E+00[ 0.317E+00, 0.317E+00]  d Ewald  = 0.3169594E+00-0.136E-08


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


    POTLOK:  cpu time      1.2032: real time      1.2061


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.463E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1389
 eigenvalue spectrum of G is  2.1389  2.1389


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


    WAVPRE:  cpu time      0.0036: real time      0.0505
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2022: real time      1.2051
    EDDIAG:  cpu time    135.9449: real time    136.4399
    CHARGE:  cpu time      0.1032: real time      0.1037
 writing wavefunctions
     LOOP+:  cpu time   1470.3560: real time   1476.0940


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


    POTLOK:  cpu time      0.4319: real time      0.4334
    SETDIJ:  cpu time      0.7947: real time      0.7961
    TRIAL :  cpu time    135.8770: real time    136.3999
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.2125: real time    137.7901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3219521E-03  (-0.9412313E-03)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0023048 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.99491339
  -exchange      EXHF   =        26.49033647
  -V(xc)+E(xc)   XCENC  =       -66.89360929
  PAW double counting   =     82765.41516814   -82684.65469432
  entropy T*S    EENTRO =        -0.00069668
  eigenvalues    EBANDS =       -34.53575051
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92865803 eV

  energy without entropy =      -10.92796135  energy(sigma->0) =      -10.92842581
  exchange ACFDT corr.  =        -0.00268234  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4103: real time      0.4116
    SETDIJ:  cpu time      0.7942: real time      0.7956
    TRIAL :  cpu time    136.1317: real time    136.6545
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    137.4417: real time    137.9678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2734981E-03  (-0.7115794E-07)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0023033 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.84879420
  -exchange      EXHF   =        26.48949796
  -V(xc)+E(xc)   XCENC  =       -66.89390540
  PAW double counting   =     82765.75313817   -82684.99260843
  entropy T*S    EENTRO =        -0.00069449
  eigenvalues    EBANDS =       -34.68106977
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92893153 eV

  energy without entropy =      -10.92823704  energy(sigma->0) =      -10.92870004
  exchange ACFDT corr.  =        -0.00267451  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7898: real time      0.7915
    TRIAL :  cpu time    136.3398: real time    136.8630
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.6449: real time    138.1716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1308353E-04  (-0.2563598E-03)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0023041 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.75064504
  -exchange      EXHF   =        26.48883994
  -V(xc)+E(xc)   XCENC  =       -66.89413882
  PAW double counting   =     82766.55283119   -82685.79226788
  entropy T*S    EENTRO =        -0.00069641
  eigenvalues    EBANDS =       -34.77835018
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92891845 eV

  energy without entropy =      -10.92822204  energy(sigma->0) =      -10.92868631
  exchange ACFDT corr.  =        -0.00266974  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4102: real time      0.4115
    SETDIJ:  cpu time      0.7948: real time      0.7964
    TRIAL :  cpu time    135.9879: real time    136.5090
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1029: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    137.2982: real time    137.8228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8184730E-04  (-0.2264586E-05)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0023058 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.75891319
  -exchange      EXHF   =        26.48871949
  -V(xc)+E(xc)   XCENC  =       -66.89418402
  PAW double counting   =     82767.81272599   -82687.05219402
  entropy T*S    EENTRO =        -0.00069971
  eigenvalues    EBANDS =       -34.76996497
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92900030 eV

  energy without entropy =      -10.92830058  energy(sigma->0) =      -10.92876706
  exchange ACFDT corr.  =        -0.00267061  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4104: real time      0.4116
    SETDIJ:  cpu time      0.7946: real time      0.7963
    TRIAL :  cpu time    135.2444: real time    135.7590
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    136.5551: real time    137.0733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3637839E-05  (-0.6951982E-04)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0023069 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.81023914
  -exchange      EXHF   =        26.48889704
  -V(xc)+E(xc)   XCENC  =       -66.89412444
  PAW double counting   =     82769.26777765   -82688.50726300
  entropy T*S    EENTRO =        -0.00070071
  eigenvalues    EBANDS =       -34.71885190
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92899666 eV

  energy without entropy =      -10.92829595  energy(sigma->0) =      -10.92876309
  exchange ACFDT corr.  =        -0.00267412  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4096
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time    135.8348: real time    136.3604
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.1403: real time    137.6693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2347656E-04  ( 0.1128376E-05)
 number of electron      12.0000000 magnetization      -0.0000030
 augmentation part       -0.0023070 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.83837755
  -exchange      EXHF   =        26.48905955
  -V(xc)+E(xc)   XCENC  =       -66.89406896
  PAW double counting   =     82771.00961912   -82690.24910245
  entropy T*S    EENTRO =        -0.00069909
  eigenvalues    EBANDS =       -34.69095596
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92902013 eV

  energy without entropy =      -10.92832105  energy(sigma->0) =      -10.92878711
  exchange ACFDT corr.  =        -0.00267562  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4112
    SETDIJ:  cpu time      0.7897: real time      0.7914
    TRIAL :  cpu time    135.8002: real time    136.3172
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.1050: real time    137.6256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2623184E-05  (-0.2003208E-04)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part       -0.0023064 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.83134445
  -exchange      EXHF   =        26.48908653
  -V(xc)+E(xc)   XCENC  =       -66.89405940
  PAW double counting   =     82773.17761064   -82692.41709810
  entropy T*S    EENTRO =        -0.00069717
  eigenvalues    EBANDS =       -34.69802048
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92901751 eV

  energy without entropy =      -10.92832034  energy(sigma->0) =      -10.92878512
  exchange ACFDT corr.  =        -0.00267415  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4112
    SETDIJ:  cpu time      0.7931: real time      0.7949
    TRIAL :  cpu time    136.2144: real time    136.7303
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.3903: real time    135.9029
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    272.9129: real time    273.9450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7743473E-05  ( 0.5216191E-06)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0023054 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33607368
  -Hartree energ DENC   =      -506.81334646
  -exchange      EXHF   =        26.48901034
  -V(xc)+E(xc)   XCENC  =       -66.89407543
  PAW double counting   =     82775.50567640   -82694.74518408
  entropy T*S    EENTRO =        -0.00069686
  eigenvalues    EBANDS =       -34.71594453
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92902526 eV

  energy without entropy =      -10.92832839  energy(sigma->0) =      -10.92879297
  exchange ACFDT corr.  =        -0.00267203  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0336


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3796       2 -70.4187       3 -70.4128       4 -70.3721
 
 
 
 E-fermi :   2.6646     XC(G=0):  -4.7769     alpha+bet : -8.1680

 Fermi energy:         2.6646441470

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3569      1.00000
      2     -10.0427      1.00000
      3      -7.9896      1.00000
      4      -5.2114      1.00000
      5      -1.8950      1.00000
      6       2.0804      1.00015
      7       4.5300     -0.00000
      8       6.5257     -0.00000
      9       6.7272     -0.00000
     10      10.8500      0.00000
     11      10.8617      0.00000
     12      15.5581      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1089      1.00000
      2      -9.7944      1.00000
      3      -7.7394      1.00000
      4      -4.9565      1.00000
      5      -1.6451      1.00000
      6       2.3257      1.01887
      7       4.7410     -0.00000
      8       6.7317     -0.00000
      9       6.9278     -0.00000
     10      10.9878      0.00000
     11      11.0338      0.00000
     12      12.3329      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1089      1.00000
      2      -9.7944      1.00000
      3      -7.7394      1.00000
      4      -4.9565      1.00000
      5      -1.6451      1.00000
      6       2.3257      1.01887
      7       4.7410     -0.00000
      8       6.7317     -0.00000
      9       6.9278     -0.00000
     10      10.9878      0.00000
     11      11.0338      0.00000
     12      12.3329      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1089      1.00000
      2      -9.7944      1.00000
      3      -7.7394      1.00000
      4      -4.9565      1.00000
      5      -1.6451      1.00000
      6       2.3257      1.01887
      7       4.7410     -0.00000
      8       6.7317     -0.00000
      9       6.9278     -0.00000
     10      10.9878      0.00000
     11      11.0338      0.00000
     12      12.3329      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3645      1.00000
      2      -9.0490      1.00000
      3      -6.9886      1.00000
      4      -4.1943      1.00000
      5      -0.8995      1.00000
      6       3.0263     -0.01404
      7       5.3547     -0.00000
      8       7.2814     -0.00000
      9       7.4644     -0.00000
     10       8.5972      0.00000
     11       9.4443      0.00000
     12      11.1681      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3645      1.00000
      2      -9.0490      1.00000
      3      -6.9886      1.00000
      4      -4.1943      1.00000
      5      -0.8995      1.00000
      6       3.0263     -0.01404
      7       5.3547     -0.00000
      8       7.2814     -0.00000
      9       7.4644     -0.00000
     10       8.5972      0.00000
     11       9.4443      0.00000
     12      11.1681      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3645      1.00000
      2      -9.0490      1.00000
      3      -6.9886      1.00000
      4      -4.1943      1.00000
      5      -0.8995      1.00000
      6       3.0263     -0.01404
      7       5.3547     -0.00000
      8       7.2814     -0.00000
      9       7.4644     -0.00000
     10       8.5972      0.00000
     11       9.4443      0.00000
     12      11.1681      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -7.8049      1.00000
      3      -5.7357      1.00000
      4      -2.9321      1.00000
      5       0.3188      1.00000
      6       3.8664     -0.00000
      7       4.7917     -0.00000
      8       5.8318     -0.00000
      9       6.4742     -0.00000
     10       7.6375     -0.00000
     11       8.3916      0.00000
     12       8.6743      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -7.8049      1.00000
      3      -5.7357      1.00000
      4      -2.9321      1.00000
      5       0.3188      1.00000
      6       3.8664     -0.00000
      7       4.7917     -0.00000
      8       5.8318     -0.00000
      9       6.4742     -0.00000
     10       7.6375     -0.00000
     11       8.3916      0.00000
     12       8.6743      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -7.8049      1.00000
      3      -5.7357      1.00000
      4      -2.9321      1.00000
      5       0.3188      1.00000
      6       3.8664     -0.00000
      7       4.7917     -0.00000
      8       5.8318     -0.00000
      9       6.4742     -0.00000
     10       7.6375     -0.00000
     11       8.3916      0.00000
     12       8.6744      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3775      1.00000
      2      -6.0586      1.00000
      3      -3.9817      1.00000
      4      -1.2249      1.00000
      5       0.7814      1.00000
      6       1.9795      1.00001
      7       2.5357      0.93847
      8       4.2747     -0.00000
      9       5.7952     -0.00000
     10       6.8510     -0.00000
     11       7.9060     -0.00000
     12       9.8742      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3775      1.00000
      2      -6.0586      1.00000
      3      -3.9817      1.00000
      4      -1.2249      1.00000
      5       0.7814      1.00000
      6       1.9795      1.00001
      7       2.5357      0.93847
      8       4.2747     -0.00000
      9       5.7952     -0.00000
     10       6.8510     -0.00000
     11       7.9060     -0.00000
     12       9.9318      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3775      1.00000
      2      -6.0586      1.00000
      3      -3.9817      1.00000
      4      -1.2249      1.00000
      5       0.7814      1.00000
      6       1.9795      1.00001
      7       2.5357      0.93847
      8       4.2747     -0.00000
      9       5.7952     -0.00000
     10       6.8510     -0.00000
     11       7.9060     -0.00000
     12      10.0393      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1245      1.00000
      2      -3.8147      1.00000
      3      -2.3799      1.00000
      4      -1.8398      1.00000
      5      -1.0083      1.00000
      6       0.9271      1.00000
      7       1.5264      1.00000
      8       3.8931     -0.00000
      9       4.2882     -0.00000
     10       6.7660     -0.00000
     11       7.6965     -0.00000
     12       9.8030      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1245      1.00000
      2      -3.8147      1.00000
      3      -2.3799      1.00000
      4      -1.8398      1.00000
      5      -1.0083      1.00000
      6       0.9271      1.00000
      7       1.5264      1.00000
      8       3.8931     -0.00000
      9       4.2882     -0.00000
     10       6.7660     -0.00000
     11       7.6965     -0.00000
     12       9.8030      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1245      1.00000
      2      -3.8147      1.00000
      3      -2.3799      1.00000
      4      -1.8398      1.00000
      5      -1.0083      1.00000
      6       0.9271      1.00000
      7       1.5264      1.00000
      8       3.8931     -0.00000
      9       4.2882     -0.00000
     10       6.7660     -0.00000
     11       7.6965     -0.00000
     12       9.8030      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.2976      1.00000
      3      -7.2389      1.00000
      4      -4.4481      1.00000
      5      -1.1472      1.00000
      6       2.7991      0.04953
      7       5.1556     -0.00000
      8       7.1329     -0.00000
      9       7.3097     -0.00000
     10      10.4302      0.00000
     11      10.4480      0.00000
     12      11.1770      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.2976      1.00000
      3      -7.2389      1.00000
      4      -4.4481      1.00000
      5      -1.1472      1.00000
      6       2.7991      0.04953
      7       5.1556     -0.00000
      8       7.1329     -0.00000
      9       7.3097     -0.00000
     10      10.4303      0.00000
     11      10.4479      0.00000
     12      11.2506      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.2976      1.00000
      3      -7.2389      1.00000
      4      -4.4481      1.00000
      5      -1.1472      1.00000
      6       2.7991      0.04953
      7       5.1556     -0.00000
      8       7.1329     -0.00000
      9       7.3097     -0.00000
     10      10.4302      0.00000
     11      10.4480      0.00000
     12      11.1832      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2667      0.00000
     12       9.1307      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2667      0.00000
     12       9.1307      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2667      0.00000
     12       9.1307      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2667      0.00000
     12       9.1307      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2667      0.00000
     12       9.1307      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2667      0.00000
     12       9.1307      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2890      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2890      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2890      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2890      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2890      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2890      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6558      1.00000
      2      -3.5908      1.00000
      3      -2.3914      1.00000
      4      -2.3013      1.00000
      5      -0.5730      1.00000
      6       0.2715      1.00000
      7       2.5114      0.98042
      8       2.9000     -0.03512
      9       5.3692     -0.00000
     10       5.8672     -0.00000
     11       6.9711     -0.00000
     12       8.1030     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6558      1.00000
      2      -3.5908      1.00000
      3      -2.3914      1.00000
      4      -2.3013      1.00000
      5      -0.5730      1.00000
      6       0.2715      1.00000
      7       2.5114      0.98042
      8       2.9000     -0.03512
      9       5.3692     -0.00000
     10       5.8672     -0.00000
     11       6.9711     -0.00000
     12       8.1030     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6558      1.00000
      2      -3.5908      1.00000
      3      -2.3914      1.00000
      4      -2.3013      1.00000
      5      -0.5730      1.00000
      6       0.2715      1.00000
      7       2.5114      0.98042
      8       2.9000     -0.03512
      9       5.3692     -0.00000
     10       5.8672     -0.00000
     11       6.9711     -0.00000
     12       8.1030     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3763      1.00000
      2      -7.0582      1.00000
      3      -4.9851      1.00000
      4      -2.1824      1.00000
      5       1.0355      1.00000
      6       4.3996     -0.00000
      7       5.0880     -0.00000
      8       5.6371     -0.00000
      9       6.3703     -0.00000
     10       6.5487     -0.00000
     11       7.1356     -0.00000
     12       8.0057     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3763      1.00000
      2      -7.0582      1.00000
      3      -4.9851      1.00000
      4      -2.1824      1.00000
      5       1.0355      1.00000
      6       4.3996     -0.00000
      7       5.0880     -0.00000
      8       5.6371     -0.00000
      9       6.3703     -0.00000
     10       6.5487     -0.00000
     11       7.1356     -0.00000
     12       8.0057     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3763      1.00000
      2      -7.0582      1.00000
      3      -4.9851      1.00000
      4      -2.1824      1.00000
      5       1.0355      1.00000
      6       4.3996     -0.00000
      7       5.0880     -0.00000
      8       5.6371     -0.00000
      9       6.3703     -0.00000
     10       6.5487     -0.00000
     11       7.1356     -0.00000
     12       8.0057     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4900      1.00000
      6       2.6299      0.64357
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4900      1.00000
      6       2.6299      0.64357
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4900      1.00000
      6       2.6299      0.64357
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4900      1.00000
      6       2.6299      0.64357
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4900      1.00000
      6       2.6299      0.64357
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4900      1.00000
      6       2.6299      0.64357
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6300      1.00000
      2      -3.3216      1.00000
      3      -1.2830      1.00000
      4       0.6630      1.00000
      5       0.7393      1.00000
      6       1.3289      1.00000
      7       2.1349      1.00058
      8       2.5781      0.83012
      9       4.0030     -0.00000
     10       4.7271     -0.00000
     11       4.9284     -0.00000
     12       6.8634     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6300      1.00000
      2      -3.3216      1.00000
      3      -1.2830      1.00000
      4       0.6630      1.00000
      5       0.7393      1.00000
      6       1.3289      1.00000
      7       2.1349      1.00058
      8       2.5781      0.83012
      9       4.0030     -0.00000
     10       4.7271     -0.00000
     11       4.9284     -0.00000
     12       6.8641     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6300      1.00000
      2      -3.3216      1.00000
      3      -1.2830      1.00000
      4       0.6630      1.00000
      5       0.7393      1.00000
      6       1.3289      1.00000
      7       2.1349      1.00058
      8       2.5781      0.83012
      9       4.0030     -0.00000
     10       4.7271     -0.00000
     11       4.9284     -0.00000
     12       6.8654     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1738      1.00000
      2      -2.0958      1.00000
      3      -0.9109      1.00000
      4      -0.8661      1.00000
      5       0.5484      1.00000
      6       0.7452      1.00000
      7       1.6290      1.00000
      8       1.8406      1.00000
      9       3.9909     -0.00000
     10       4.3208     -0.00000
     11       4.7115     -0.00000
     12       6.7787     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1738      1.00000
      2      -2.0958      1.00000
      3      -0.9109      1.00000
      4      -0.8661      1.00000
      5       0.5484      1.00000
      6       0.7452      1.00000
      7       1.6290      1.00000
      8       1.8406      1.00000
      9       3.9909     -0.00000
     10       4.3208     -0.00000
     11       4.7115     -0.00000
     12       6.7787     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1738      1.00000
      2      -2.0958      1.00000
      3      -0.9109      1.00000
      4      -0.8661      1.00000
      5       0.5484      1.00000
      6       0.7452      1.00000
      7       1.6290      1.00000
      8       1.8406      1.00000
      9       3.9909     -0.00000
     10       4.3208     -0.00000
     11       4.7115     -0.00000
     12       6.7787     -0.00000
 Fermi energy:         2.6646441470

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3569      1.00000
      2     -10.0427      1.00000
      3      -7.9896      1.00000
      4      -5.2114      1.00000
      5      -1.8950      1.00000
      6       2.0804      1.00015
      7       4.5300     -0.00000
      8       6.5256     -0.00000
      9       6.7272     -0.00000
     10      10.8500      0.00000
     11      10.8617      0.00000
     12      15.5571      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1089      1.00000
      2      -9.7944      1.00000
      3      -7.7394      1.00000
      4      -4.9565      1.00000
      5      -1.6451      1.00000
      6       2.3257      1.01887
      7       4.7410     -0.00000
      8       6.7317     -0.00000
      9       6.9278     -0.00000
     10      10.9878      0.00000
     11      11.0338      0.00000
     12      12.3329      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1089      1.00000
      2      -9.7944      1.00000
      3      -7.7394      1.00000
      4      -4.9565      1.00000
      5      -1.6451      1.00000
      6       2.3257      1.01887
      7       4.7410     -0.00000
      8       6.7317     -0.00000
      9       6.9278     -0.00000
     10      10.9878      0.00000
     11      11.0338      0.00000
     12      12.3329      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1089      1.00000
      2      -9.7944      1.00000
      3      -7.7394      1.00000
      4      -4.9565      1.00000
      5      -1.6451      1.00000
      6       2.3257      1.01887
      7       4.7410     -0.00000
      8       6.7317     -0.00000
      9       6.9278     -0.00000
     10      10.9878      0.00000
     11      11.0338      0.00000
     12      12.3329      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3645      1.00000
      2      -9.0490      1.00000
      3      -6.9886      1.00000
      4      -4.1943      1.00000
      5      -0.8995      1.00000
      6       3.0263     -0.01404
      7       5.3547     -0.00000
      8       7.2814     -0.00000
      9       7.4644     -0.00000
     10       8.5972      0.00000
     11       9.4443      0.00000
     12      11.1681      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3645      1.00000
      2      -9.0490      1.00000
      3      -6.9886      1.00000
      4      -4.1943      1.00000
      5      -0.8995      1.00000
      6       3.0263     -0.01404
      7       5.3547     -0.00000
      8       7.2814     -0.00000
      9       7.4644     -0.00000
     10       8.5972      0.00000
     11       9.4443      0.00000
     12      11.1681      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3645      1.00000
      2      -9.0490      1.00000
      3      -6.9886      1.00000
      4      -4.1943      1.00000
      5      -0.8995      1.00000
      6       3.0263     -0.01404
      7       5.3547     -0.00000
      8       7.2814     -0.00000
      9       7.4644     -0.00000
     10       8.5972      0.00000
     11       9.4443      0.00000
     12      11.1681      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -7.8049      1.00000
      3      -5.7357      1.00000
      4      -2.9321      1.00000
      5       0.3188      1.00000
      6       3.8663     -0.00000
      7       4.7917     -0.00000
      8       5.8318     -0.00000
      9       6.4742     -0.00000
     10       7.6375     -0.00000
     11       8.3916      0.00000
     12       8.6742      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -7.8049      1.00000
      3      -5.7357      1.00000
      4      -2.9321      1.00000
      5       0.3188      1.00000
      6       3.8663     -0.00000
      7       4.7917     -0.00000
      8       5.8318     -0.00000
      9       6.4742     -0.00000
     10       7.6375     -0.00000
     11       8.3916      0.00000
     12       8.6742      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -7.8049      1.00000
      3      -5.7357      1.00000
      4      -2.9321      1.00000
      5       0.3188      1.00000
      6       3.8663     -0.00000
      7       4.7917     -0.00000
      8       5.8318     -0.00000
      9       6.4742     -0.00000
     10       7.6375     -0.00000
     11       8.3916      0.00000
     12       8.6742      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3775      1.00000
      2      -6.0586      1.00000
      3      -3.9817      1.00000
      4      -1.2249      1.00000
      5       0.7814      1.00000
      6       1.9795      1.00001
      7       2.5357      0.93847
      8       4.2747     -0.00000
      9       5.7952     -0.00000
     10       6.8510     -0.00000
     11       7.9060     -0.00000
     12       9.6108      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3775      1.00000
      2      -6.0586      1.00000
      3      -3.9817      1.00000
      4      -1.2249      1.00000
      5       0.7814      1.00000
      6       1.9795      1.00001
      7       2.5357      0.93847
      8       4.2747     -0.00000
      9       5.7952     -0.00000
     10       6.8510     -0.00000
     11       7.9060     -0.00000
     12       9.8768      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3775      1.00000
      2      -6.0586      1.00000
      3      -3.9817      1.00000
      4      -1.2249      1.00000
      5       0.7814      1.00000
      6       1.9795      1.00001
      7       2.5357      0.93847
      8       4.2747     -0.00000
      9       5.7952     -0.00000
     10       6.8510     -0.00000
     11       7.9060     -0.00000
     12       9.7018      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1245      1.00000
      2      -3.8147      1.00000
      3      -2.3799      1.00000
      4      -1.8398      1.00000
      5      -1.0083      1.00000
      6       0.9271      1.00000
      7       1.5264      1.00000
      8       3.8931     -0.00000
      9       4.2882     -0.00000
     10       6.7660     -0.00000
     11       7.6965     -0.00000
     12       9.8030      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1245      1.00000
      2      -3.8147      1.00000
      3      -2.3799      1.00000
      4      -1.8398      1.00000
      5      -1.0083      1.00000
      6       0.9271      1.00000
      7       1.5264      1.00000
      8       3.8931     -0.00000
      9       4.2882     -0.00000
     10       6.7660     -0.00000
     11       7.6965     -0.00000
     12       9.8030      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1245      1.00000
      2      -3.8147      1.00000
      3      -2.3799      1.00000
      4      -1.8398      1.00000
      5      -1.0083      1.00000
      6       0.9271      1.00000
      7       1.5264      1.00000
      8       3.8931     -0.00000
      9       4.2882     -0.00000
     10       6.7660     -0.00000
     11       7.6965     -0.00000
     12       9.8030      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.2976      1.00000
      3      -7.2389      1.00000
      4      -4.4481      1.00000
      5      -1.1472      1.00000
      6       2.7991      0.04953
      7       5.1556     -0.00000
      8       7.1329     -0.00000
      9       7.3097     -0.00000
     10      10.4302      0.00000
     11      10.4480      0.00000
     12      11.1783      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.2976      1.00000
      3      -7.2389      1.00000
      4      -4.4481      1.00000
      5      -1.1472      1.00000
      6       2.7991      0.04953
      7       5.1556     -0.00000
      8       7.1329     -0.00000
      9       7.3097     -0.00000
     10      10.4302      0.00000
     11      10.4480      0.00000
     12      11.1772      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6127      1.00000
      2      -9.2976      1.00000
      3      -7.2389      1.00000
      4      -4.4481      1.00000
      5      -1.1472      1.00000
      6       2.7991      0.04953
      7       5.1556     -0.00000
      8       7.1329     -0.00000
      9       7.3097     -0.00000
     10      10.4302      0.00000
     11      10.4480      0.00000
     12      11.1825      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2665      0.00000
     12       9.1205      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2665      0.00000
     12       9.1222      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2665      0.00000
     12       9.1212      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2665      0.00000
     12       9.1205      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2665      0.00000
     12       9.1201      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6196      1.00000
      2      -8.3030      1.00000
      3      -6.2374      1.00000
      4      -3.4356      1.00000
      5      -0.1614      1.00000
      6       3.6715     -0.00000
      7       5.8593     -0.00000
      8       6.6916     -0.00000
      9       7.7135     -0.00000
     10       7.9476     -0.00000
     11       8.2665      0.00000
     12       9.1208      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1267      1.00000
      2      -6.8082      1.00000
      3      -4.7336      1.00000
      4      -1.9366      1.00000
      5       1.2208      1.00000
      6       2.8721     -0.02887
      7       4.1294     -0.00000
      8       5.2165     -0.00000
      9       6.0512     -0.00000
     10       7.2256     -0.00000
     11       7.8442     -0.00000
     12       8.4683      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00067
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2889      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00067
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2889      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2889      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2889      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00066
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2889      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1281      1.00000
      2      -4.8111      1.00000
      3      -2.7432      1.00000
      4      -0.7440      1.00000
      5      -0.0458      1.00000
      6       1.0026      1.00000
      7       2.8322      0.00067
      8       3.4020     -0.00000
      9       5.4044     -0.00000
     10       6.6718     -0.00000
     11       7.3405     -0.00000
     12       8.2889      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6558      1.00000
      2      -3.5908      1.00000
      3      -2.3914      1.00000
      4      -2.3013      1.00000
      5      -0.5730      1.00000
      6       0.2715      1.00000
      7       2.5114      0.98042
      8       2.9000     -0.03512
      9       5.3692     -0.00000
     10       5.8671     -0.00000
     11       6.9711     -0.00000
     12       8.1030     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6558      1.00000
      2      -3.5908      1.00000
      3      -2.3914      1.00000
      4      -2.3013      1.00000
      5      -0.5730      1.00000
      6       0.2715      1.00000
      7       2.5114      0.98042
      8       2.9000     -0.03512
      9       5.3692     -0.00000
     10       5.8671     -0.00000
     11       6.9711     -0.00000
     12       8.1030     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6558      1.00000
      2      -3.5908      1.00000
      3      -2.3914      1.00000
      4      -2.3013      1.00000
      5      -0.5730      1.00000
      6       0.2715      1.00000
      7       2.5114      0.98042
      8       2.9000     -0.03512
      9       5.3692     -0.00000
     10       5.8671     -0.00000
     11       6.9711     -0.00000
     12       8.1030     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3763      1.00000
      2      -7.0582      1.00000
      3      -4.9851      1.00000
      4      -2.1824      1.00000
      5       1.0355      1.00000
      6       4.3996     -0.00000
      7       5.0880     -0.00000
      8       5.6371     -0.00000
      9       6.3703     -0.00000
     10       6.5487     -0.00000
     11       7.1356     -0.00000
     12       8.0057     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3763      1.00000
      2      -7.0582      1.00000
      3      -4.9851      1.00000
      4      -2.1824      1.00000
      5       1.0355      1.00000
      6       4.3996     -0.00000
      7       5.0880     -0.00000
      8       5.6371     -0.00000
      9       6.3703     -0.00000
     10       6.5487     -0.00000
     11       7.1356     -0.00000
     12       8.0057     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3763      1.00000
      2      -7.0582      1.00000
      3      -4.9851      1.00000
      4      -2.1824      1.00000
      5       1.0355      1.00000
      6       4.3996     -0.00000
      7       5.0880     -0.00000
      8       5.6371     -0.00000
      9       6.3703     -0.00000
     10       6.5487     -0.00000
     11       7.1356     -0.00000
     12       8.0057     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4899      1.00000
      6       2.6299      0.64359
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4899      1.00000
      6       2.6299      0.64359
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4899      1.00000
      6       2.6299      0.64358
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4899      1.00000
      6       2.6299      0.64359
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4899      1.00000
      6       2.6299      0.64359
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6304      1.00000
      2      -5.3123      1.00000
      3      -3.2372      1.00000
      4      -0.5018      1.00000
      5       1.4899      1.00000
      6       2.6299      0.64359
      7       3.2008     -0.00049
      8       4.2378     -0.00000
      9       4.7935     -0.00000
     10       5.5638     -0.00000
     11       6.6536     -0.00000
     12       7.3692     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -3.0737      1.00000
      3      -1.6425      1.00000
      4      -1.1200      1.00000
      5      -0.2814      1.00000
      6       1.6210      1.00000
      7       2.1420      1.00070
      8       3.5440     -0.00000
      9       4.4689     -0.00000
     10       5.0860     -0.00000
     11       5.4827     -0.00000
     12       7.0943     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6300      1.00000
      2      -3.3216      1.00000
      3      -1.2830      1.00000
      4       0.6630      1.00000
      5       0.7393      1.00000
      6       1.3289      1.00000
      7       2.1349      1.00058
      8       2.5781      0.83013
      9       4.0030     -0.00000
     10       4.7271     -0.00000
     11       4.9284     -0.00000
     12       6.8640     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6300      1.00000
      2      -3.3216      1.00000
      3      -1.2830      1.00000
      4       0.6630      1.00000
      5       0.7393      1.00000
      6       1.3289      1.00000
      7       2.1349      1.00058
      8       2.5781      0.83013
      9       4.0030     -0.00000
     10       4.7271     -0.00000
     11       4.9284     -0.00000
     12       6.8633     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6300      1.00000
      2      -3.3216      1.00000
      3      -1.2830      1.00000
      4       0.6630      1.00000
      5       0.7393      1.00000
      6       1.3289      1.00000
      7       2.1349      1.00058
      8       2.5781      0.83013
      9       4.0030     -0.00000
     10       4.7271     -0.00000
     11       4.9284     -0.00000
     12       6.8633     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1738      1.00000
      2      -2.0958      1.00000
      3      -0.9109      1.00000
      4      -0.8661      1.00000
      5       0.5484      1.00000
      6       0.7452      1.00000
      7       1.6290      1.00000
      8       1.8406      1.00000
      9       3.9909     -0.00000
     10       4.3208     -0.00000
     11       4.7115     -0.00000
     12       6.7787     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1738      1.00000
      2      -2.0958      1.00000
      3      -0.9109      1.00000
      4      -0.8661      1.00000
      5       0.5484      1.00000
      6       0.7452      1.00000
      7       1.6290      1.00000
      8       1.8406      1.00000
      9       3.9909     -0.00000
     10       4.3208     -0.00000
     11       4.7115     -0.00000
     12       6.7787     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1738      1.00000
      2      -2.0958      1.00000
      3      -0.9109      1.00000
      4      -0.8661      1.00000
      5       0.5484      1.00000
      6       0.7452      1.00000
      7       1.6290      1.00000
      8       1.8406      1.00000
      9       3.9909     -0.00000
     10       4.3208     -0.00000
     11       4.7115     -0.00000
     12       6.7787     -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
117.846 -62.930   0.000  -0.317  -0.000  -0.000   0.013   0.000
-62.930  33.605  -0.000   0.159   0.000   0.000  -0.005  -0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.317   0.159  -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
  0.013  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.1408: real time     99.5004
    FORNL :  cpu time      0.1990: real time      0.2003
    FORCOR:  cpu time      1.2032: real time      1.2060
    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
 -----------------------------------------------------------------------------------------------
   0.458E-07 0.169E-05 0.156E+03   0.486E-13 0.288E-13 -.155E+03   -.349E-07 -.187E-05 -.956E+00
   -.204E-05 0.305E-06 0.511E+02   -.140E-12 -.854E-13 -.516E+02   0.226E-05 -.485E-06 0.500E+00
   0.343E-06 0.550E-06 -.513E+02   0.141E-12 0.832E-13 0.518E+02   0.149E-06 -.718E-06 -.467E+00
   -.409E-05 0.205E-05 -.155E+03   -.453E-13 -.272E-13 0.155E+03   0.384E-05 -.225E-05 0.919E+00
 -----------------------------------------------------------------------------------------------
   -.488E-05 0.555E-05 0.244E-01   0.416E-14 -.674E-15 0.000E+00   0.622E-05 -.532E-05 -.349E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.049725
      1.42873      0.82488      2.33036        -0.000001     -0.000000      0.014199
      2.85746      1.64976      4.67339         0.000001      0.000000      0.016887
      0.00000      0.00000      7.01064        -0.000001     -0.000000      0.018639
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000      0.020675


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92902526 eV

  energy  without entropy=      -10.92832839  energy(sigma->0) =      -10.92879297
 
 d Force = 0.4300037E-04[ 0.375E-04, 0.485E-04]  d Energy = 0.3976924E-04 0.323E-05
 d Force = 0.2621899E+00[ 0.262E+00, 0.262E+00]  d Ewald  = 0.2621899E+00-0.403E-09


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


    POTLOK:  cpu time      1.2014: real time      1.2043


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.402E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1420
 eigenvalue spectrum of G is  2.1420  2.1420


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


    WAVPRE:  cpu time      0.0036: real time      0.0639
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0313: real time      0.0314
    POTLOK:  cpu time      1.2032: real time      1.2062
    EDDIAG:  cpu time    135.9876: real time    136.5010
    CHARGE:  cpu time      0.1033: real time      0.1038
 writing wavefunctions
     LOOP+:  cpu time   1472.8391: real time   1478.7440


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


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7928: real time      0.7944
    TRIAL :  cpu time    136.5175: real time    137.0318
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.8289: real time    138.4084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8761550E-03  (-0.2077563E-02)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0023367 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.50461794
  -exchange      EXHF   =        26.48683681
  -V(xc)+E(xc)   XCENC  =       -66.89475405
  PAW double counting   =     82760.55483304   -82679.79407893
  entropy T*S    EENTRO =        -0.00073047
  eigenvalues    EBANDS =       -34.40366298
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92814136 eV

  energy without entropy =      -10.92741089  energy(sigma->0) =      -10.92789787
  exchange ACFDT corr.  =        -0.00267067  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7939: real time      0.7957
    TRIAL :  cpu time    135.5474: real time    136.0588
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    136.8561: real time    137.3709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6634021E-03  (-0.9371170E-04)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0023348 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.26819600
  -exchange      EXHF   =        26.48534039
  -V(xc)+E(xc)   XCENC  =       -66.89527874
  PAW double counting   =     82760.25014952   -82679.48934673
  entropy T*S    EENTRO =        -0.00073386
  eigenvalues    EBANDS =       -34.63878101
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92880476 eV

  energy without entropy =      -10.92807090  energy(sigma->0) =      -10.92856014
  exchange ACFDT corr.  =        -0.00265917  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4106
    SETDIJ:  cpu time      0.7933: real time      0.7950
    TRIAL :  cpu time    136.0011: real time    136.5125
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.3097: real time    137.8245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3750180E-04  (-0.5669720E-03)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0023364 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.10762802
  -exchange      EXHF   =        26.48412650
  -V(xc)+E(xc)   XCENC  =       -66.89570239
  PAW double counting   =     82760.11744062   -82679.35661967
  entropy T*S    EENTRO =        -0.00074140
  eigenvalues    EBANDS =       -34.79776372
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92884226 eV

  energy without entropy =      -10.92810086  energy(sigma->0) =      -10.92859513
  exchange ACFDT corr.  =        -0.00265648  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7949: real time      0.7966
    TRIAL :  cpu time    136.1392: real time    136.6512
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.4492: real time    137.9646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924783E-03  (-0.2864085E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0023398 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.11894508
  -exchange      EXHF   =        26.48385799
  -V(xc)+E(xc)   XCENC  =       -66.89579807
  PAW double counting   =     82761.07998807   -82680.31919044
  entropy T*S    EENTRO =        -0.00074569
  eigenvalues    EBANDS =       -34.78624409
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92903474 eV

  energy without entropy =      -10.92828905  energy(sigma->0) =      -10.92878618
  exchange ACFDT corr.  =        -0.00266169  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7926: real time      0.7943
    TRIAL :  cpu time    136.1959: real time    136.7036
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1031: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.5017: real time    138.0131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064760E-04  (-0.1551377E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0023423 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.20053808
  -exchange      EXHF   =        26.48414271
  -V(xc)+E(xc)   XCENC  =       -66.89569913
  PAW double counting   =     82763.31812931   -82682.55737162
  entropy T*S    EENTRO =        -0.00074457
  eigenvalues    EBANDS =       -34.70500117
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92904539 eV

  energy without entropy =      -10.92830082  energy(sigma->0) =      -10.92879720
  exchange ACFDT corr.  =        -0.00266659  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4110
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    136.4541: real time    136.9785
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.7643: real time    138.2929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5651403E-04  (-0.4171400E-05)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0023428 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.24703464
  -exchange      EXHF   =        26.48443552
  -V(xc)+E(xc)   XCENC  =       -66.89559465
  PAW double counting   =     82766.54527764   -82685.78457831
  entropy T*S    EENTRO =        -0.00074151
  eigenvalues    EBANDS =       -34.65890118
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92910190 eV

  energy without entropy =      -10.92836039  energy(sigma->0) =      -10.92885473
  exchange ACFDT corr.  =        -0.00266677  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7950: real time      0.7968
    TRIAL :  cpu time    136.1447: real time    136.6609
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.4549: real time    137.9746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6389870E-06  (-0.4393389E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0023417 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.23901196
  -exchange      EXHF   =        26.48451715
  -V(xc)+E(xc)   XCENC  =       -66.89556353
  PAW double counting   =     82770.23453658   -82689.47382834
  entropy T*S    EENTRO =        -0.00073958
  eigenvalues    EBANDS =       -34.66704793
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92910126 eV

  energy without entropy =      -10.92836168  energy(sigma->0) =      -10.92885473
  exchange ACFDT corr.  =        -0.00266430  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4093
    SETDIJ:  cpu time      0.7927: real time      0.7943
    TRIAL :  cpu time    136.2096: real time    136.7260
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.5161: real time    138.0360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1776052E-04  (-0.8285805E-06)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0023400 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.21267879
  -exchange      EXHF   =        26.48446413
  -V(xc)+E(xc)   XCENC  =       -66.89557984
  PAW double counting   =     82773.97589141   -82693.21516303
  entropy T*S    EENTRO =        -0.00073978
  eigenvalues    EBANDS =       -34.69335160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92911902 eV

  energy without entropy =      -10.92837924  energy(sigma->0) =      -10.92887243
  exchange ACFDT corr.  =        -0.00266214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7922: real time      0.7940
    TRIAL :  cpu time    136.0414: real time    136.5509
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.3493: real time    137.8624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8673823E-06  (-0.1257925E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0023382 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.20191437
  -exchange      EXHF   =        26.48441588
  -V(xc)+E(xc)   XCENC  =       -66.89559458
  PAW double counting   =     82777.74278518   -82696.98205174
  entropy T*S    EENTRO =        -0.00074134
  eigenvalues    EBANDS =       -34.70405703
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92911815 eV

  energy without entropy =      -10.92837681  energy(sigma->0) =      -10.92887104
  exchange ACFDT corr.  =        -0.00266166  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4111
    SETDIJ:  cpu time      0.7917: real time      0.7937
    TRIAL :  cpu time    135.9848: real time    136.5091
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.6804: real time    136.2011
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    272.9724: real time    274.0211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5873882E-05  (-0.7788096E-06)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0023367 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.71860513
  -Hartree energ DENC   =      -506.20882570
  -exchange      EXHF   =        26.48441002
  -V(xc)+E(xc)   XCENC  =       -66.89559521
  PAW double counting   =     82781.21120159   -82700.45047949
  entropy T*S    EENTRO =        -0.00074304
  eigenvalues    EBANDS =       -34.69712968
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92912403 eV

  energy without entropy =      -10.92838099  energy(sigma->0) =      -10.92887635
  exchange ACFDT corr.  =        -0.00266247  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0300


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3775       2 -70.4184       3 -70.4141       4 -70.3738
 
 
 
 E-fermi :   2.6653     XC(G=0):  -4.7780     alpha+bet : -8.1680

 Fermi energy:         2.6653011217

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3527      1.00000
      2     -10.0407      1.00000
      3      -7.9884      1.00000
      4      -5.2143      1.00000
      5      -1.8958      1.00000
      6       2.0753      1.00013
      7       4.5277     -0.00000
      8       6.5248     -0.00000
      9       6.7238     -0.00000
     10      10.8489      0.00000
     11      10.8591      0.00000
     12      15.5622      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1047      1.00000
      2      -9.7923      1.00000
      3      -7.7382      1.00000
      4      -4.9594      1.00000
      5      -1.6458      1.00000
      6       2.3206      1.01767
      7       4.7386     -0.00000
      8       6.7309     -0.00000
      9       6.9244     -0.00000
     10      10.9861      0.00000
     11      11.0324      0.00000
     12      12.3363      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1047      1.00000
      2      -9.7923      1.00000
      3      -7.7382      1.00000
      4      -4.9594      1.00000
      5      -1.6458      1.00000
      6       2.3206      1.01767
      7       4.7386     -0.00000
      8       6.7309     -0.00000
      9       6.9244     -0.00000
     10      10.9861      0.00000
     11      11.0324      0.00000
     12      12.3363      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1047      1.00000
      2      -9.7923      1.00000
      3      -7.7382      1.00000
      4      -4.9594      1.00000
      5      -1.6458      1.00000
      6       2.3206      1.01767
      7       4.7386     -0.00000
      8       6.7309     -0.00000
      9       6.9244     -0.00000
     10      10.9861      0.00000
     11      11.0324      0.00000
     12      12.3363      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3603      1.00000
      2      -9.0469      1.00000
      3      -6.9874      1.00000
      4      -4.1972      1.00000
      5      -0.9002      1.00000
      6       3.0216     -0.01504
      7       5.3525     -0.00000
      8       7.2809     -0.00000
      9       7.4619     -0.00000
     10       8.5999      0.00000
     11       9.4463      0.00000
     12      11.1686      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3603      1.00000
      2      -9.0469      1.00000
      3      -6.9874      1.00000
      4      -4.1972      1.00000
      5      -0.9002      1.00000
      6       3.0216     -0.01504
      7       5.3525     -0.00000
      8       7.2810     -0.00000
      9       7.4619     -0.00000
     10       8.5999      0.00000
     11       9.4463      0.00000
     12      11.1686      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3603      1.00000
      2      -9.0469      1.00000
      3      -6.9874      1.00000
      4      -4.1972      1.00000
      5      -0.9002      1.00000
      6       3.0216     -0.01504
      7       5.3525     -0.00000
      8       7.2809     -0.00000
      9       7.4619     -0.00000
     10       8.5999      0.00000
     11       9.4463      0.00000
     12      11.1686      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1180      1.00000
      2      -7.8028      1.00000
      3      -5.7344      1.00000
      4      -2.9349      1.00000
      5       0.3183      1.00000
      6       3.8653     -0.00000
      7       4.7928     -0.00000
      8       5.8334     -0.00000
      9       6.4723     -0.00000
     10       7.6387     -0.00000
     11       8.3906      0.00000
     12       8.6711      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1180      1.00000
      2      -7.8028      1.00000
      3      -5.7344      1.00000
      4      -2.9349      1.00000
      5       0.3183      1.00000
      6       3.8653     -0.00000
      7       4.7928     -0.00000
      8       5.8334     -0.00000
      9       6.4723     -0.00000
     10       7.6387     -0.00000
     11       8.3906      0.00000
     12       8.6711      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1180      1.00000
      2      -7.8028      1.00000
      3      -5.7344      1.00000
      4      -2.9349      1.00000
      5       0.3183      1.00000
      6       3.8653     -0.00000
      7       4.7928     -0.00000
      8       5.8334     -0.00000
      9       6.4723     -0.00000
     10       7.6387     -0.00000
     11       8.3906      0.00000
     12       8.6712      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3732      1.00000
      2      -6.0564      1.00000
      3      -3.9803      1.00000
      4      -1.2273      1.00000
      5       0.7853      1.00000
      6       1.9807      1.00001
      7       2.5364      0.93795
      8       4.2760     -0.00000
      9       5.7911     -0.00000
     10       6.8482     -0.00000
     11       7.9040     -0.00000
     12       9.8161      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3732      1.00000
      2      -6.0564      1.00000
      3      -3.9803      1.00000
      4      -1.2273      1.00000
      5       0.7853      1.00000
      6       1.9807      1.00001
      7       2.5364      0.93796
      8       4.2760     -0.00000
      9       5.7911     -0.00000
     10       6.8482     -0.00000
     11       7.9040     -0.00000
     12       9.8752      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3732      1.00000
      2      -6.0564      1.00000
      3      -3.9803      1.00000
      4      -1.2273      1.00000
      5       0.7853      1.00000
      6       1.9807      1.00001
      7       2.5364      0.93795
      8       4.2760     -0.00000
      9       5.7911     -0.00000
     10       6.8482     -0.00000
     11       7.9040     -0.00000
     12       9.9947      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1201      1.00000
      2      -3.8124      1.00000
      3      -2.3754      1.00000
      4      -1.8381      1.00000
      5      -1.0064      1.00000
      6       0.9271      1.00000
      7       1.5251      1.00000
      8       3.8905     -0.00000
      9       4.2876     -0.00000
     10       6.7650     -0.00000
     11       7.6929     -0.00000
     12       9.8071      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1201      1.00000
      2      -3.8124      1.00000
      3      -2.3754      1.00000
      4      -1.8381      1.00000
      5      -1.0064      1.00000
      6       0.9271      1.00000
      7       1.5251      1.00000
      8       3.8905     -0.00000
      9       4.2876     -0.00000
     10       6.7650     -0.00000
     11       7.6929     -0.00000
     12       9.8071      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1201      1.00000
      2      -3.8124      1.00000
      3      -2.3754      1.00000
      4      -1.8381      1.00000
      5      -1.0064      1.00000
      6       0.9271      1.00000
      7       1.5251      1.00000
      8       3.8905     -0.00000
      9       4.2876     -0.00000
     10       6.7650     -0.00000
     11       7.6929     -0.00000
     12       9.8071      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6085      1.00000
      2      -9.2955      1.00000
      3      -7.2378      1.00000
      4      -4.4509      1.00000
      5      -1.1479      1.00000
      6       2.7942      0.05982
      7       5.1533     -0.00000
      8       7.1322     -0.00000
      9       7.3065     -0.00000
     10      10.4338      0.00000
     11      10.4518      0.00000
     12      11.1769      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6085      1.00000
      2      -9.2955      1.00000
      3      -7.2378      1.00000
      4      -4.4509      1.00000
      5      -1.1479      1.00000
      6       2.7942      0.05982
      7       5.1533     -0.00000
      8       7.1322     -0.00000
      9       7.3065     -0.00000
     10      10.4338      0.00000
     11      10.4518      0.00000
     12      11.2471      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6085      1.00000
      2      -9.2955      1.00000
      3      -7.2378      1.00000
      4      -4.4509      1.00000
      5      -1.1479      1.00000
      6       2.7942      0.05982
      7       5.1533     -0.00000
      8       7.1322     -0.00000
      9       7.3065     -0.00000
     10      10.4338      0.00000
     11      10.4518      0.00000
     12      11.1827      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2361      1.00000
      4      -3.4384      1.00000
      5      -0.1620      1.00000
      6       3.6674     -0.00000
      7       5.8581     -0.00000
      8       6.6943     -0.00000
      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2650      0.00000
     12       9.1290      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2361      1.00000
      4      -3.4384      1.00000
      5      -0.1620      1.00000
      6       3.6674     -0.00000
      7       5.8581     -0.00000
      8       6.6943     -0.00000
      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2650      0.00000
     12       9.1290      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2361      1.00000
      4      -3.4384      1.00000
      5      -0.1620      1.00000
      6       3.6674     -0.00000
      7       5.8581     -0.00000
      8       6.6943     -0.00000
      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2650      0.00000
     12       9.1290      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2361      1.00000
      4      -3.4384      1.00000
      5      -0.1620      1.00000
      6       3.6674     -0.00000
      7       5.8581     -0.00000
      8       6.6943     -0.00000
      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2650      0.00000
     12       9.1290      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2361      1.00000
      4      -3.4384      1.00000
      5      -0.1620      1.00000
      6       3.6674     -0.00000
      7       5.8581     -0.00000
      8       6.6943     -0.00000
      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2650      0.00000
     12       9.1290      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2361      1.00000
      4      -3.4384      1.00000
      5      -0.1620      1.00000
      6       3.6674     -0.00000
      7       5.8581     -0.00000
      8       6.6943     -0.00000
      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2650      0.00000
     12       9.1290      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
      6       2.8760     -0.03020
      7       4.1314     -0.00000
      8       5.2128     -0.00000
      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
      6       2.8760     -0.03020
      7       4.1314     -0.00000
      8       5.2128     -0.00000
      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
      6       2.8760     -0.03020
      7       4.1314     -0.00000
      8       5.2128     -0.00000
      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
      6       2.8760     -0.03020
      7       4.1314     -0.00000
      8       5.2128     -0.00000
      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
      6       2.8760     -0.03020
      7       4.1314     -0.00000
      8       5.2128     -0.00000
      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
      6       2.8760     -0.03020
      7       4.1314     -0.00000
      8       5.2128     -0.00000
      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00004
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2881      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7403      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00004
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2881      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00004
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2881      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00004
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2881      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00004
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2881      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7403      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00004
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2881      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6514      1.00000
      2      -3.5863      1.00000
      3      -2.3891      1.00000
      4      -2.2989      1.00000
      5      -0.5713      1.00000
      6       0.2725      1.00000
      7       2.5090      0.98465
      8       2.8972     -0.03483
      9       5.3694     -0.00000
     10       5.8661     -0.00000
     11       6.9745     -0.00000
     12       8.1040     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6514      1.00000
      2      -3.5863      1.00000
      3      -2.3891      1.00000
      4      -2.2989      1.00000
      5      -0.5713      1.00000
      6       0.2725      1.00000
      7       2.5090      0.98465
      8       2.8972     -0.03483
      9       5.3694     -0.00000
     10       5.8661     -0.00000
     11       6.9745     -0.00000
     12       8.1040     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6514      1.00000
      2      -3.5863      1.00000
      3      -2.3891      1.00000
      4      -2.2989      1.00000
      5      -0.5713      1.00000
      6       0.2725      1.00000
      7       2.5090      0.98465
      8       2.8972     -0.03483
      9       5.3694     -0.00000
     10       5.8661     -0.00000
     11       6.9745     -0.00000
     12       8.1040     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3720      1.00000
      2      -7.0560      1.00000
      3      -4.9838      1.00000
      4      -2.1851      1.00000
      5       1.0351      1.00000
      6       4.3991     -0.00000
      7       5.0919     -0.00000
      8       5.6387     -0.00000
      9       6.3724     -0.00000
     10       6.5497     -0.00000
     11       7.1338     -0.00000
     12       8.0070     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3720      1.00000
      2      -7.0560      1.00000
      3      -4.9838      1.00000
      4      -2.1851      1.00000
      5       1.0351      1.00000
      6       4.3991     -0.00000
      7       5.0919     -0.00000
      8       5.6387     -0.00000
      9       6.3724     -0.00000
     10       6.5497     -0.00000
     11       7.1338     -0.00000
     12       8.0070     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3720      1.00000
      2      -7.0560      1.00000
      3      -4.9838      1.00000
      4      -2.1851      1.00000
      5       1.0351      1.00000
      6       4.3991     -0.00000
      7       5.0919     -0.00000
      8       5.6387     -0.00000
      9       6.3724     -0.00000
     10       6.5497     -0.00000
     11       7.1338     -0.00000
     12       8.0070     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63987
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63987
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63987
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63987
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63987
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63987
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6255      1.00000
      2      -3.3193      1.00000
      3      -1.2814      1.00000
      4       0.6660      1.00000
      5       0.7437      1.00000
      6       1.3299      1.00000
      7       2.1371      1.00061
      8       2.5788      0.82930
      9       4.0040     -0.00000
     10       4.7275     -0.00000
     11       4.9282     -0.00000
     12       6.8610     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6255      1.00000
      2      -3.3193      1.00000
      3      -1.2814      1.00000
      4       0.6660      1.00000
      5       0.7437      1.00000
      6       1.3299      1.00000
      7       2.1371      1.00061
      8       2.5788      0.82930
      9       4.0040     -0.00000
     10       4.7275     -0.00000
     11       4.9282     -0.00000
     12       6.8616     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6255      1.00000
      2      -3.3193      1.00000
      3      -1.2814      1.00000
      4       0.6660      1.00000
      5       0.7437      1.00000
      6       1.3299      1.00000
      7       2.1371      1.00061
      8       2.5788      0.82930
      9       4.0040     -0.00000
     10       4.7275     -0.00000
     11       4.9282     -0.00000
     12       6.8625     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1695      1.00000
      2      -2.0912      1.00000
      3      -0.9085      1.00000
      4      -0.8636      1.00000
      5       0.5528      1.00000
      6       0.7473      1.00000
      7       1.6302      1.00000
      8       1.8423      1.00000
      9       3.9908     -0.00000
     10       4.3187     -0.00000
     11       4.7095     -0.00000
     12       6.7759     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1695      1.00000
      2      -2.0912      1.00000
      3      -0.9085      1.00000
      4      -0.8636      1.00000
      5       0.5528      1.00000
      6       0.7473      1.00000
      7       1.6302      1.00000
      8       1.8423      1.00000
      9       3.9908     -0.00000
     10       4.3187     -0.00000
     11       4.7095     -0.00000
     12       6.7759     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1695      1.00000
      2      -2.0912      1.00000
      3      -0.9085      1.00000
      4      -0.8636      1.00000
      5       0.5528      1.00000
      6       0.7473      1.00000
      7       1.6302      1.00000
      8       1.8423      1.00000
      9       3.9908     -0.00000
     10       4.3187     -0.00000
     11       4.7095     -0.00000
     12       6.7759     -0.00000
 Fermi energy:         2.6653011217

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3527      1.00000
      2     -10.0407      1.00000
      3      -7.9884      1.00000
      4      -5.2143      1.00000
      5      -1.8958      1.00000
      6       2.0753      1.00013
      7       4.5277     -0.00000
      8       6.5248     -0.00000
      9       6.7238     -0.00000
     10      10.8489      0.00000
     11      10.8591      0.00000
     12      15.5612      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1047      1.00000
      2      -9.7923      1.00000
      3      -7.7382      1.00000
      4      -4.9594      1.00000
      5      -1.6458      1.00000
      6       2.3206      1.01767
      7       4.7386     -0.00000
      8       6.7309     -0.00000
      9       6.9244     -0.00000
     10      10.9861      0.00000
     11      11.0324      0.00000
     12      12.3362      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1047      1.00000
      2      -9.7923      1.00000
      3      -7.7382      1.00000
      4      -4.9594      1.00000
      5      -1.6458      1.00000
      6       2.3206      1.01767
      7       4.7386     -0.00000
      8       6.7309     -0.00000
      9       6.9244     -0.00000
     10      10.9861      0.00000
     11      11.0324      0.00000
     12      12.3362      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1047      1.00000
      2      -9.7923      1.00000
      3      -7.7382      1.00000
      4      -4.9594      1.00000
      5      -1.6458      1.00000
      6       2.3206      1.01767
      7       4.7386     -0.00000
      8       6.7309     -0.00000
      9       6.9244     -0.00000
     10      10.9861      0.00000
     11      11.0324      0.00000
     12      12.3362      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3603      1.00000
      2      -9.0469      1.00000
      3      -6.9874      1.00000
      4      -4.1972      1.00000
      5      -0.9002      1.00000
      6       3.0216     -0.01504
      7       5.3525     -0.00000
      8       7.2809     -0.00000
      9       7.4619     -0.00000
     10       8.5999      0.00000
     11       9.4463      0.00000
     12      11.1686      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3603      1.00000
      2      -9.0469      1.00000
      3      -6.9874      1.00000
      4      -4.1972      1.00000
      5      -0.9002      1.00000
      6       3.0216     -0.01504
      7       5.3525     -0.00000
      8       7.2809     -0.00000
      9       7.4619     -0.00000
     10       8.5999      0.00000
     11       9.4463      0.00000
     12      11.1686      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3603      1.00000
      2      -9.0469      1.00000
      3      -6.9874      1.00000
      4      -4.1972      1.00000
      5      -0.9002      1.00000
      6       3.0216     -0.01504
      7       5.3525     -0.00000
      8       7.2809     -0.00000
      9       7.4619     -0.00000
     10       8.5999      0.00000
     11       9.4463      0.00000
     12      11.1686      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1180      1.00000
      2      -7.8028      1.00000
      3      -5.7344      1.00000
      4      -2.9349      1.00000
      5       0.3183      1.00000
      6       3.8653     -0.00000
      7       4.7928     -0.00000
      8       5.8334     -0.00000
      9       6.4723     -0.00000
     10       7.6387     -0.00000
     11       8.3906      0.00000
     12       8.6711      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1180      1.00000
      2      -7.8028      1.00000
      3      -5.7344      1.00000
      4      -2.9349      1.00000
      5       0.3183      1.00000
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      9       6.4723     -0.00000
     10       7.6387     -0.00000
     11       8.3906      0.00000
     12       8.6711      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1180      1.00000
      2      -7.8028      1.00000
      3      -5.7344      1.00000
      4      -2.9349      1.00000
      5       0.3183      1.00000
      6       3.8653     -0.00000
      7       4.7928     -0.00000
      8       5.8334     -0.00000
      9       6.4723     -0.00000
     10       7.6387     -0.00000
     11       8.3906      0.00000
     12       8.6711      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3732      1.00000
      2      -6.0564      1.00000
      3      -3.9803      1.00000
      4      -1.2273      1.00000
      5       0.7853      1.00000
      6       1.9807      1.00001
      7       2.5364      0.93796
      8       4.2760     -0.00000
      9       5.7911     -0.00000
     10       6.8482     -0.00000
     11       7.9040     -0.00000
     12       9.5352      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3732      1.00000
      2      -6.0564      1.00000
      3      -3.9803      1.00000
      4      -1.2273      1.00000
      5       0.7853      1.00000
      6       1.9807      1.00001
      7       2.5364      0.93796
      8       4.2760     -0.00000
      9       5.7911     -0.00000
     10       6.8482     -0.00000
     11       7.9040     -0.00000
     12       9.8187      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3732      1.00000
      2      -6.0564      1.00000
      3      -3.9803      1.00000
      4      -1.2273      1.00000
      5       0.7853      1.00000
      6       1.9807      1.00001
      7       2.5364      0.93796
      8       4.2760     -0.00000
      9       5.7911     -0.00000
     10       6.8482     -0.00000
     11       7.9040     -0.00000
     12       9.5886      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1201      1.00000
      2      -3.8124      1.00000
      3      -2.3754      1.00000
      4      -1.8381      1.00000
      5      -1.0064      1.00000
      6       0.9271      1.00000
      7       1.5251      1.00000
      8       3.8905     -0.00000
      9       4.2876     -0.00000
     10       6.7650     -0.00000
     11       7.6929     -0.00000
     12       9.8071      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1201      1.00000
      2      -3.8124      1.00000
      3      -2.3754      1.00000
      4      -1.8381      1.00000
      5      -1.0064      1.00000
      6       0.9271      1.00000
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      8       3.8905     -0.00000
      9       4.2876     -0.00000
     10       6.7650     -0.00000
     11       7.6929     -0.00000
     12       9.8071      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1201      1.00000
      2      -3.8124      1.00000
      3      -2.3754      1.00000
      4      -1.8381      1.00000
      5      -1.0064      1.00000
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      9       4.2876     -0.00000
     10       6.7650     -0.00000
     11       7.6929     -0.00000
     12       9.8071      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6085      1.00000
      2      -9.2955      1.00000
      3      -7.2378      1.00000
      4      -4.4509      1.00000
      5      -1.1479      1.00000
      6       2.7942      0.05983
      7       5.1533     -0.00000
      8       7.1322     -0.00000
      9       7.3065     -0.00000
     10      10.4338      0.00000
     11      10.4518      0.00000
     12      11.1781      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6085      1.00000
      2      -9.2955      1.00000
      3      -7.2378      1.00000
      4      -4.4509      1.00000
      5      -1.1479      1.00000
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      7       5.1533     -0.00000
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      9       7.3065     -0.00000
     10      10.4338      0.00000
     11      10.4518      0.00000
     12      11.1771      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6085      1.00000
      2      -9.2955      1.00000
      3      -7.2378      1.00000
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      5      -1.1479      1.00000
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      7       5.1533     -0.00000
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      9       7.3065     -0.00000
     10      10.4338      0.00000
     11      10.4518      0.00000
     12      11.1820      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2362      1.00000
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      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2649      0.00000
     12       9.1227      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2362      1.00000
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      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2649      0.00000
     12       9.1241      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2362      1.00000
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      8       6.6943     -0.00000
      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2649      0.00000
     12       9.1234      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2362      1.00000
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      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2649      0.00000
     12       9.1227      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2362      1.00000
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      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2649      0.00000
     12       9.1224      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6153      1.00000
      2      -8.3009      1.00000
      3      -6.2362      1.00000
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      9       7.7148     -0.00000
     10       7.9473     -0.00000
     11       8.2649      0.00000
     12       9.1230      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
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      5       1.2207      1.00000
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     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
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     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
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     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
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      8       5.2128     -0.00000
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     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
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      8       5.2128     -0.00000
      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1224      1.00000
      2      -6.8061      1.00000
      3      -4.7323      1.00000
      4      -1.9392      1.00000
      5       1.2207      1.00000
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      9       6.0525     -0.00000
     10       7.2244     -0.00000
     11       7.8465     -0.00000
     12       8.4673      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
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      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2880      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
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     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2880      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
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      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2880      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
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      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2880      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00004
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2880      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1237      1.00000
      2      -4.8089      1.00000
      3      -2.7418      1.00000
      4      -0.7404      1.00000
      5      -0.0462      1.00000
      6       1.0035      1.00000
      7       2.8333      0.00005
      8       3.4016     -0.00000
      9       5.4023     -0.00000
     10       6.6703     -0.00000
     11       7.3417     -0.00000
     12       8.2880      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6514      1.00000
      2      -3.5863      1.00000
      3      -2.3891      1.00000
      4      -2.2989      1.00000
      5      -0.5713      1.00000
      6       0.2725      1.00000
      7       2.5090      0.98465
      8       2.8972     -0.03483
      9       5.3694     -0.00000
     10       5.8661     -0.00000
     11       6.9745     -0.00000
     12       8.1040     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6514      1.00000
      2      -3.5863      1.00000
      3      -2.3891      1.00000
      4      -2.2989      1.00000
      5      -0.5713      1.00000
      6       0.2725      1.00000
      7       2.5090      0.98465
      8       2.8972     -0.03483
      9       5.3694     -0.00000
     10       5.8661     -0.00000
     11       6.9745     -0.00000
     12       8.1040     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6514      1.00000
      2      -3.5863      1.00000
      3      -2.3891      1.00000
      4      -2.2989      1.00000
      5      -0.5713      1.00000
      6       0.2725      1.00000
      7       2.5090      0.98465
      8       2.8972     -0.03483
      9       5.3694     -0.00000
     10       5.8661     -0.00000
     11       6.9745     -0.00000
     12       8.1040     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3720      1.00000
      2      -7.0561      1.00000
      3      -4.9838      1.00000
      4      -2.1851      1.00000
      5       1.0351      1.00000
      6       4.3991     -0.00000
      7       5.0919     -0.00000
      8       5.6387     -0.00000
      9       6.3724     -0.00000
     10       6.5497     -0.00000
     11       7.1338     -0.00000
     12       8.0070     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3720      1.00000
      2      -7.0561      1.00000
      3      -4.9838      1.00000
      4      -2.1851      1.00000
      5       1.0351      1.00000
      6       4.3991     -0.00000
      7       5.0919     -0.00000
      8       5.6387     -0.00000
      9       6.3724     -0.00000
     10       6.5497     -0.00000
     11       7.1338     -0.00000
     12       8.0070     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3720      1.00000
      2      -7.0561      1.00000
      3      -4.9838      1.00000
      4      -2.1851      1.00000
      5       1.0351      1.00000
      6       4.3991     -0.00000
      7       5.0919     -0.00000
      8       5.6387     -0.00000
      9       6.3724     -0.00000
     10       6.5497     -0.00000
     11       7.1338     -0.00000
     12       8.0070     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63988
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63988
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63988
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63988
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63988
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6260      1.00000
      2      -5.3101      1.00000
      3      -3.2358      1.00000
      4      -0.5042      1.00000
      5       1.4939      1.00000
      6       2.6313      0.63988
      7       3.2019     -0.00049
      8       4.2415     -0.00000
      9       4.7952     -0.00000
     10       5.5653     -0.00000
     11       6.6497     -0.00000
     12       7.3689     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3735      1.00000
      2      -3.0714      1.00000
      3      -1.6381      1.00000
      4      -1.1182      1.00000
      5      -0.2795      1.00000
      6       1.6210      1.00000
      7       2.1413      1.00068
      8       3.5473     -0.00000
      9       4.4681     -0.00000
     10       5.0857     -0.00000
     11       5.4831     -0.00000
     12       7.0952     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6256      1.00000
      2      -3.3193      1.00000
      3      -1.2814      1.00000
      4       0.6660      1.00000
      5       0.7437      1.00000
      6       1.3299      1.00000
      7       2.1371      1.00061
      8       2.5788      0.82931
      9       4.0040     -0.00000
     10       4.7275     -0.00000
     11       4.9282     -0.00000
     12       6.8614     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6256      1.00000
      2      -3.3193      1.00000
      3      -1.2814      1.00000
      4       0.6660      1.00000
      5       0.7437      1.00000
      6       1.3299      1.00000
      7       2.1371      1.00061
      8       2.5788      0.82931
      9       4.0040     -0.00000
     10       4.7275     -0.00000
     11       4.9282     -0.00000
     12       6.8609     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6256      1.00000
      2      -3.3193      1.00000
      3      -1.2814      1.00000
      4       0.6660      1.00000
      5       0.7437      1.00000
      6       1.3299      1.00000
      7       2.1371      1.00061
      8       2.5788      0.82931
      9       4.0040     -0.00000
     10       4.7275     -0.00000
     11       4.9282     -0.00000
     12       6.8610     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1695      1.00000
      2      -2.0912      1.00000
      3      -0.9085      1.00000
      4      -0.8636      1.00000
      5       0.5528      1.00000
      6       0.7473      1.00000
      7       1.6302      1.00000
      8       1.8423      1.00000
      9       3.9908     -0.00000
     10       4.3187     -0.00000
     11       4.7095     -0.00000
     12       6.7759     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1695      1.00000
      2      -2.0912      1.00000
      3      -0.9085      1.00000
      4      -0.8636      1.00000
      5       0.5528      1.00000
      6       0.7473      1.00000
      7       1.6302      1.00000
      8       1.8423      1.00000
      9       3.9908     -0.00000
     10       4.3187     -0.00000
     11       4.7095     -0.00000
     12       6.7759     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1695      1.00000
      2      -2.0912      1.00000
      3      -0.9085      1.00000
      4      -0.8636      1.00000
      5       0.5528      1.00000
      6       0.7473      1.00000
      7       1.6302      1.00000
      8       1.8423      1.00000
      9       3.9908     -0.00000
     10       4.3187     -0.00000
     11       4.7095     -0.00000
     12       6.7759     -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  15.775  -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   1.881  -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
117.854 -62.934  -0.000  -0.318  -0.000   0.000   0.013   0.000
-62.934  33.608   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   1.648   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      0.0009: real time      0.0009
    FORHF :  cpu time     99.6681: real time    100.0388
    FORNL :  cpu time      0.1983: real time      0.1996
    FORCOR:  cpu time      1.2029: real time      1.2056
    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
 -----------------------------------------------------------------------------------------------
   -.180E-05 0.157E-06 0.155E+03   0.479E-13 0.273E-13 -.155E+03   0.248E-05 -.134E-06 -.953E+00
   -.328E-05 -.964E-06 0.511E+02   -.129E-12 -.806E-13 -.516E+02   0.387E-05 0.954E-06 0.503E+00
   0.571E-06 0.430E-07 -.513E+02   0.126E-12 0.767E-13 0.517E+02   -.225E-06 -.176E-06 -.467E+00
   -.357E-05 0.635E-06 -.155E+03   -.407E-13 -.240E-13 0.154E+03   0.382E-05 -.811E-06 0.913E+00
 -----------------------------------------------------------------------------------------------
   -.768E-05 0.389E-06 0.185E-01   0.416E-14 -.674E-15 0.000E+00   0.994E-05 -.168E-06 -.399E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.043862
      1.42873      0.82488      2.33102        -0.000000     -0.000000      0.019251
      2.85746      1.64976      4.67563         0.000000      0.000000      0.011217
      0.00000      0.00000      7.01411        -0.000000     -0.000000      0.013394
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000000      0.014318


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92912403 eV

  energy  without entropy=      -10.92838099  energy(sigma->0) =      -10.92887635
 
 d Force = 0.9806053E-04[ 0.843E-04, 0.112E-03]  d Energy = 0.9877339E-04-0.713E-06
 d Force = 0.6174685E+00[ 0.617E+00, 0.618E+00]  d Ewald  = 0.6174686E+00-0.280E-08


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


    POTLOK:  cpu time      1.2036: real time      1.2064


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.326E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3283
 eigenvalue spectrum of G is  1.0963  7.5603


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


    WAVPRE:  cpu time      0.0036: real time      0.0488
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2038: real time      1.2066
    EDDIAG:  cpu time    135.6770: real time    136.1956
    CHARGE:  cpu time      0.1033: real time      0.1038
 writing wavefunctions
     LOOP+:  cpu time   1749.7504: real time   1756.6871


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


    POTLOK:  cpu time      0.4089: real time      0.4104
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time    135.9879: real time    136.5023
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1040: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    137.2984: real time    137.8677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5198344E-03  (-0.1198739E-02)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0023585 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.91353812
  -exchange      EXHF   =        26.48203578
  -V(xc)+E(xc)   XCENC  =       -66.89634855
  PAW double counting   =     82769.55832639   -82688.79739146
  entropy T*S    EENTRO =        -0.00087010
  eigenvalues    EBANDS =       -34.51600128
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92859832 eV

  energy without entropy =      -10.92772822  energy(sigma->0) =      -10.92830829
  exchange ACFDT corr.  =        -0.00271437  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4079: real time      0.4092
    SETDIJ:  cpu time      0.7931: real time      0.7948
    TRIAL :  cpu time    135.7649: real time    136.2771
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.0718: real time    137.5874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3863275E-03  (-0.8021321E-04)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0023557 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.79057742
  -exchange      EXHF   =        26.48104539
  -V(xc)+E(xc)   XCENC  =       -66.89668540
  PAW double counting   =     82769.64831584   -82688.88730822
  entropy T*S    EENTRO =        -0.00088433
  eigenvalues    EBANDS =       -34.63808366
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92898465 eV

  energy without entropy =      -10.92810032  energy(sigma->0) =      -10.92868987
  exchange ACFDT corr.  =        -0.00271626  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7933: real time      0.7949
    TRIAL :  cpu time    135.9514: real time    136.4645
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.2597: real time    137.7761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4795294E-04  (-0.3364809E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0023565 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.70098663
  -exchange      EXHF   =        26.48017960
  -V(xc)+E(xc)   XCENC  =       -66.89698043
  PAW double counting   =     82770.61981241   -82689.85883683
  entropy T*S    EENTRO =        -0.00089398
  eigenvalues    EBANDS =       -34.72651530
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92903260 eV

  energy without entropy =      -10.92813862  energy(sigma->0) =      -10.92873461
  exchange ACFDT corr.  =        -0.00272257  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7956: real time      0.7972
    TRIAL :  cpu time    136.2135: real time    136.7258
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.5248: real time    138.0403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152456E-03  (-0.1749343E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0023594 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.69864000
  -exchange      EXHF   =        26.47993271
  -V(xc)+E(xc)   XCENC  =       -66.89707054
  PAW double counting   =     82771.46416636   -82690.70318898
  entropy T*S    EENTRO =        -0.00089605
  eigenvalues    EBANDS =       -34.72863232
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92914785 eV

  energy without entropy =      -10.92825179  energy(sigma->0) =      -10.92884916
  exchange ACFDT corr.  =        -0.00272873  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7972: real time      0.7989
    TRIAL :  cpu time    135.9175: real time    136.4241
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    137.2293: real time    137.7394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9171427E-05  (-0.9477452E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0023618 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.73670449
  -exchange      EXHF   =        26.48010400
  -V(xc)+E(xc)   XCENC  =       -66.89701628
  PAW double counting   =     82772.63666136   -82691.87571701
  entropy T*S    EENTRO =        -0.00089266
  eigenvalues    EBANDS =       -34.69076746
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92915702 eV

  energy without entropy =      -10.92826436  energy(sigma->0) =      -10.92885947
  exchange ACFDT corr.  =        -0.00273103  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7940: real time      0.7957
    TRIAL :  cpu time    136.9147: real time    137.4366
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    138.2232: real time    138.7486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3703268E-04  (-0.4532862E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0023628 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.76322691
  -exchange      EXHF   =        26.48034027
  -V(xc)+E(xc)   XCENC  =       -66.89693707
  PAW double counting   =     82774.64946596   -82693.88855612
  entropy T*S    EENTRO =        -0.00088850
  eigenvalues    EBANDS =       -34.66456644
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92919405 eV

  energy without entropy =      -10.92830555  energy(sigma->0) =      -10.92889788
  exchange ACFDT corr.  =        -0.00272941  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7960: real time      0.7978
    TRIAL :  cpu time    135.9473: real time    136.4617
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.2578: real time    137.7756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323772E-05  (-0.2609754E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0023624 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.76547258
  -exchange      EXHF   =        26.48046844
  -V(xc)+E(xc)   XCENC  =       -66.89689394
  PAW double counting   =     82777.23866333   -82696.47774769
  entropy T*S    EENTRO =        -0.00088626
  eigenvalues    EBANDS =       -34.66250334
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92919537 eV

  energy without entropy =      -10.92830912  energy(sigma->0) =      -10.92889996
  exchange ACFDT corr.  =        -0.00272685  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4111
    SETDIJ:  cpu time      0.7896: real time      0.7917
    TRIAL :  cpu time    136.1756: real time    136.6965
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.4804: real time    138.0052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098222E-04  (-0.1323620E-05)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0023611 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.75692442
  -exchange      EXHF   =        26.48048933
  -V(xc)+E(xc)   XCENC  =       -66.89688723
  PAW double counting   =     82780.25027424   -82699.48935731
  entropy T*S    EENTRO =        -0.00088631
  eigenvalues    EBANDS =       -34.67109362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92920636 eV

  energy without entropy =      -10.92832005  energy(sigma->0) =      -10.92891092
  exchange ACFDT corr.  =        -0.00272527  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4103
    SETDIJ:  cpu time      0.7937: real time      0.7956
    TRIAL :  cpu time    136.5426: real time    137.0634
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.4589: real time    135.9724
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    273.3087: real time    274.3474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2919779E-06  (-0.7738147E-05)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0023595 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.24574576
  -Hartree energ DENC   =      -505.75219464
  -exchange      EXHF   =        26.48043265
  -V(xc)+E(xc)   XCENC  =       -66.89689534
  PAW double counting   =     82783.40672181   -82702.64579636
  entropy T*S    EENTRO =        -0.00088775
  eigenvalues    EBANDS =       -34.67579837
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92920665 eV

  energy without entropy =      -10.92831890  energy(sigma->0) =      -10.92891073
  exchange ACFDT corr.  =        -0.00272509  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1212


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3639       2 -70.4122       3 -70.4194       4 -70.3871
 
 
 
 E-fermi :   2.6661     XC(G=0):  -4.7788     alpha+bet : -8.1680

 Fermi energy:         2.6661233675

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3493      1.00000
      2     -10.0367      1.00000
      3      -7.9884      1.00000
      4      -5.2163      1.00000
      5      -1.8964      1.00000
      6       2.0715      1.00011
      7       4.5253     -0.00000
      8       6.5240     -0.00000
      9       6.7208     -0.00000
     10      10.8481      0.00000
     11      10.8570      0.00000
     12      15.5650      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1012      1.00000
      2      -9.7884      1.00000
      3      -7.7382      1.00000
      4      -4.9614      1.00000
      5      -1.6464      1.00000
      6       2.3169      1.01669
      7       4.7362     -0.00000
      8       6.7301     -0.00000
      9       6.9214     -0.00000
     10      10.9847      0.00000
     11      11.0313      0.00000
     12      12.3392      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1012      1.00000
      2      -9.7884      1.00000
      3      -7.7382      1.00000
      4      -4.9614      1.00000
      5      -1.6464      1.00000
      6       2.3169      1.01669
      7       4.7362     -0.00000
      8       6.7301     -0.00000
      9       6.9214     -0.00000
     10      10.9847      0.00000
     11      11.0313      0.00000
     12      12.3392      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1012      1.00000
      2      -9.7884      1.00000
      3      -7.7382      1.00000
      4      -4.9614      1.00000
      5      -1.6464      1.00000
      6       2.3169      1.01669
      7       4.7362     -0.00000
      8       6.7301     -0.00000
      9       6.9214     -0.00000
     10      10.9847      0.00000
     11      11.0313      0.00000
     12      12.3392      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3568      1.00000
      2      -9.0429      1.00000
      3      -6.9873      1.00000
      4      -4.1991      1.00000
      5      -0.9007      1.00000
      6       3.0182     -0.01591
      7       5.3502     -0.00000
      8       7.2804     -0.00000
      9       7.4599     -0.00000
     10       8.6021      0.00000
     11       9.4501      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3568      1.00000
      2      -9.0429      1.00000
      3      -6.9873      1.00000
      4      -4.1991      1.00000
      5      -0.9007      1.00000
      6       3.0182     -0.01591
      7       5.3502     -0.00000
      8       7.2804     -0.00000
      9       7.4599     -0.00000
     10       8.6021      0.00000
     11       9.4501      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3568      1.00000
      2      -9.0429      1.00000
      3      -6.9873      1.00000
      4      -4.1991      1.00000
      5      -0.9007      1.00000
      6       3.0182     -0.01591
      7       5.3502     -0.00000
      8       7.2804     -0.00000
      9       7.4599     -0.00000
     10       8.6021      0.00000
     11       9.4501      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1144      1.00000
      2      -7.7987      1.00000
      3      -5.7343      1.00000
      4      -2.9368      1.00000
      5       0.3179      1.00000
      6       3.8645     -0.00000
      7       4.7942     -0.00000
      8       5.8369     -0.00000
      9       6.4702     -0.00000
     10       7.6389     -0.00000
     11       8.3898      0.00000
     12       8.6683      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1144      1.00000
      2      -7.7987      1.00000
      3      -5.7343      1.00000
      4      -2.9368      1.00000
      5       0.3179      1.00000
      6       3.8645     -0.00000
      7       4.7942     -0.00000
      8       5.8369     -0.00000
      9       6.4702     -0.00000
     10       7.6389     -0.00000
     11       8.3898      0.00000
     12       8.6683      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1144      1.00000
      2      -7.7987      1.00000
      3      -5.7343      1.00000
      4      -2.9368      1.00000
      5       0.3179      1.00000
      6       3.8645     -0.00000
      7       4.7942     -0.00000
      8       5.8369     -0.00000
      9       6.4702     -0.00000
     10       7.6389     -0.00000
     11       8.3898      0.00000
     12       8.6684      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3696      1.00000
      2      -6.0523      1.00000
      3      -3.9801      1.00000
      4      -1.2289      1.00000
      5       0.7886      1.00000
      6       1.9826      1.00001
      7       2.5386      0.93572
      8       4.2761     -0.00000
      9       5.7883     -0.00000
     10       6.8463     -0.00000
     11       7.9019     -0.00000
     12       9.7613      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3696      1.00000
      2      -6.0523      1.00000
      3      -3.9801      1.00000
      4      -1.2289      1.00000
      5       0.7886      1.00000
      6       1.9826      1.00001
      7       2.5386      0.93572
      8       4.2761     -0.00000
      9       5.7883     -0.00000
     10       6.8463     -0.00000
     11       7.9019     -0.00000
     12       9.8205      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3696      1.00000
      2      -6.0523      1.00000
      3      -3.9801      1.00000
      4      -1.2289      1.00000
      5       0.7886      1.00000
      6       1.9826      1.00001
      7       2.5386      0.93572
      8       4.2761     -0.00000
      9       5.7883     -0.00000
     10       6.8463     -0.00000
     11       7.9019     -0.00000
     12       9.9463      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1164      1.00000
      2      -3.8081      1.00000
      3      -2.3717      1.00000
      4      -1.8371      1.00000
      5      -1.0029      1.00000
      6       0.9265      1.00000
      7       1.5240      1.00000
      8       3.8886     -0.00000
      9       4.2872     -0.00000
     10       6.7645     -0.00000
     11       7.6902     -0.00000
     12       9.8106      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1164      1.00000
      2      -3.8081      1.00000
      3      -2.3717      1.00000
      4      -1.8371      1.00000
      5      -1.0029      1.00000
      6       0.9265      1.00000
      7       1.5240      1.00000
      8       3.8886     -0.00000
      9       4.2872     -0.00000
     10       6.7645     -0.00000
     11       7.6902     -0.00000
     12       9.8106      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1164      1.00000
      2      -3.8081      1.00000
      3      -2.3717      1.00000
      4      -1.8371      1.00000
      5      -1.0029      1.00000
      6       0.9265      1.00000
      7       1.5240      1.00000
      8       3.8886     -0.00000
      9       4.2872     -0.00000
     10       6.7645     -0.00000
     11       7.6902     -0.00000
     12       9.8106      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6050      1.00000
      2      -9.2915      1.00000
      3      -7.2377      1.00000
      4      -4.4529      1.00000
      5      -1.1485      1.00000
      6       2.7907      0.06904
      7       5.1510     -0.00000
      8       7.1315     -0.00000
      9       7.3038     -0.00000
     10      10.4366      0.00000
     11      10.4548      0.00000
     12      11.1788      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6050      1.00000
      2      -9.2915      1.00000
      3      -7.2377      1.00000
      4      -4.4529      1.00000
      5      -1.1485      1.00000
      6       2.7907      0.06904
      7       5.1510     -0.00000
      8       7.1315     -0.00000
      9       7.3038     -0.00000
     10      10.4366      0.00000
     11      10.4548      0.00000
     12      11.2475      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6050      1.00000
      2      -9.2915      1.00000
      3      -7.2377      1.00000
      4      -4.4529      1.00000
      5      -1.1485      1.00000
      6       2.7907      0.06904
      7       5.1510     -0.00000
      8       7.1315     -0.00000
      9       7.3038     -0.00000
     10      10.4366      0.00000
     11      10.4548      0.00000
     12      11.1835      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1287      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1287      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1287      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1287      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1287      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1287      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
      6       2.8791     -0.03088
      7       4.1353     -0.00000
      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
      6       2.8791     -0.03088
      7       4.1353     -0.00000
      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
      6       2.8791     -0.03088
      7       4.1353     -0.00000
      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
      6       2.8791     -0.03088
      7       4.1353     -0.00000
      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
      6       2.8791     -0.03088
      7       4.1353     -0.00000
      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
      6       2.8791     -0.03088
      7       4.1353     -0.00000
      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
      6       1.0060      1.00000
      7       2.8336      0.00080
      8       3.4011     -0.00000
      9       5.4009     -0.00000
     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2872      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
      6       1.0060      1.00000
      7       2.8336      0.00080
      8       3.4011     -0.00000
      9       5.4009     -0.00000
     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2873      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
      6       1.0060      1.00000
      7       2.8336      0.00080
      8       3.4011     -0.00000
      9       5.4009     -0.00000
     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2873      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
      6       1.0060      1.00000
      7       2.8336      0.00080
      8       3.4011     -0.00000
      9       5.4009     -0.00000
     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2873      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
      6       1.0060      1.00000
      7       2.8336      0.00080
      8       3.4011     -0.00000
      9       5.4009     -0.00000
     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2873      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
      6       1.0060      1.00000
      7       2.8336      0.00080
      8       3.4011     -0.00000
      9       5.4009     -0.00000
     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2873      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.5828      1.00000
      3      -2.3845      1.00000
      4      -2.2948      1.00000
      5      -0.5707      1.00000
      6       0.2723      1.00000
      7       2.5074      0.98827
      8       2.8952     -0.03446
      9       5.3696     -0.00000
     10       5.8653     -0.00000
     11       6.9774     -0.00000
     12       8.1066     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.5828      1.00000
      3      -2.3845      1.00000
      4      -2.2948      1.00000
      5      -0.5707      1.00000
      6       0.2723      1.00000
      7       2.5074      0.98827
      8       2.8952     -0.03446
      9       5.3696     -0.00000
     10       5.8653     -0.00000
     11       6.9774     -0.00000
     12       8.1066     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.5828      1.00000
      3      -2.3845      1.00000
      4      -2.2948      1.00000
      5      -0.5707      1.00000
      6       0.2723      1.00000
      7       2.5074      0.98827
      8       2.8952     -0.03446
      9       5.3696     -0.00000
     10       5.8653     -0.00000
     11       6.9774     -0.00000
     12       8.1066     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.0520      1.00000
      3      -4.9837      1.00000
      4      -2.1870      1.00000
      5       1.0348      1.00000
      6       4.3987     -0.00000
      7       5.0954     -0.00000
      8       5.6403     -0.00000
      9       6.3765     -0.00000
     10       6.5527     -0.00000
     11       7.1318     -0.00000
     12       8.0073     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.0520      1.00000
      3      -4.9837      1.00000
      4      -2.1870      1.00000
      5       1.0348      1.00000
      6       4.3987     -0.00000
      7       5.0954     -0.00000
      8       5.6403     -0.00000
      9       6.3765     -0.00000
     10       6.5527     -0.00000
     11       7.1318     -0.00000
     12       8.0073     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.0520      1.00000
      3      -4.9837      1.00000
      4      -2.1870      1.00000
      5       1.0348      1.00000
      6       4.3987     -0.00000
      7       5.0954     -0.00000
      8       5.6403     -0.00000
      9       6.3765     -0.00000
     10       6.5527     -0.00000
     11       7.1318     -0.00000
     12       8.0073     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63673
      7       3.2045     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63673
      7       3.2045     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63673
      7       3.2045     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63673
      7       3.2045     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63673
      7       3.2045     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63673
      7       3.2045     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6219      1.00000
      2      -3.3150      1.00000
      3      -1.2809      1.00000
      4       0.6683      1.00000
      5       0.7475      1.00000
      6       1.3318      1.00000
      7       2.1411      1.00065
      8       2.5809      0.82630
      9       4.0042     -0.00000
     10       4.7276     -0.00000
     11       4.9275     -0.00000
     12       6.8594     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6219      1.00000
      2      -3.3150      1.00000
      3      -1.2809      1.00000
      4       0.6683      1.00000
      5       0.7475      1.00000
      6       1.3318      1.00000
      7       2.1411      1.00065
      8       2.5808      0.82630
      9       4.0042     -0.00000
     10       4.7276     -0.00000
     11       4.9275     -0.00000
     12       6.8598     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6219      1.00000
      2      -3.3150      1.00000
      3      -1.2809      1.00000
      4       0.6683      1.00000
      5       0.7475      1.00000
      6       1.3318      1.00000
      7       2.1411      1.00065
      8       2.5809      0.82630
      9       4.0042     -0.00000
     10       4.7276     -0.00000
     11       4.9275     -0.00000
     12       6.8604     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1656      1.00000
      2      -2.0878      1.00000
      3      -0.9037      1.00000
      4      -0.8596      1.00000
      5       0.5565      1.00000
      6       0.7485      1.00000
      7       1.6302      1.00000
      8       1.8456      1.00000
      9       3.9901     -0.00000
     10       4.3173     -0.00000
     11       4.7080     -0.00000
     12       6.7740     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1656      1.00000
      2      -2.0878      1.00000
      3      -0.9037      1.00000
      4      -0.8596      1.00000
      5       0.5565      1.00000
      6       0.7485      1.00000
      7       1.6302      1.00000
      8       1.8456      1.00000
      9       3.9901     -0.00000
     10       4.3173     -0.00000
     11       4.7080     -0.00000
     12       6.7740     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1656      1.00000
      2      -2.0878      1.00000
      3      -0.9037      1.00000
      4      -0.8596      1.00000
      5       0.5565      1.00000
      6       0.7485      1.00000
      7       1.6302      1.00000
      8       1.8456      1.00000
      9       3.9901     -0.00000
     10       4.3173     -0.00000
     11       4.7080     -0.00000
     12       6.7740     -0.00000
 Fermi energy:         2.6661233675

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3493      1.00000
      2     -10.0367      1.00000
      3      -7.9884      1.00000
      4      -5.2163      1.00000
      5      -1.8964      1.00000
      6       2.0715      1.00011
      7       4.5253     -0.00000
      8       6.5240     -0.00000
      9       6.7208     -0.00000
     10      10.8481      0.00000
     11      10.8570      0.00000
     12      15.5649      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1012      1.00000
      2      -9.7884      1.00000
      3      -7.7382      1.00000
      4      -4.9614      1.00000
      5      -1.6464      1.00000
      6       2.3169      1.01669
      7       4.7362     -0.00000
      8       6.7301     -0.00000
      9       6.9214     -0.00000
     10      10.9847      0.00000
     11      11.0313      0.00000
     12      12.3392      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1012      1.00000
      2      -9.7884      1.00000
      3      -7.7382      1.00000
      4      -4.9614      1.00000
      5      -1.6464      1.00000
      6       2.3169      1.01669
      7       4.7362     -0.00000
      8       6.7301     -0.00000
      9       6.9214     -0.00000
     10      10.9847      0.00000
     11      11.0313      0.00000
     12      12.3392      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1012      1.00000
      2      -9.7884      1.00000
      3      -7.7382      1.00000
      4      -4.9614      1.00000
      5      -1.6464      1.00000
      6       2.3169      1.01669
      7       4.7362     -0.00000
      8       6.7301     -0.00000
      9       6.9214     -0.00000
     10      10.9847      0.00000
     11      11.0313      0.00000
     12      12.3392      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3568      1.00000
      2      -9.0429      1.00000
      3      -6.9873      1.00000
      4      -4.1991      1.00000
      5      -0.9007      1.00000
      6       3.0182     -0.01591
      7       5.3502     -0.00000
      8       7.2804     -0.00000
      9       7.4599     -0.00000
     10       8.6021      0.00000
     11       9.4501      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3568      1.00000
      2      -9.0429      1.00000
      3      -6.9873      1.00000
      4      -4.1991      1.00000
      5      -0.9007      1.00000
      6       3.0182     -0.01591
      7       5.3502     -0.00000
      8       7.2804     -0.00000
      9       7.4599     -0.00000
     10       8.6021      0.00000
     11       9.4501      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3568      1.00000
      2      -9.0429      1.00000
      3      -6.9873      1.00000
      4      -4.1991      1.00000
      5      -0.9007      1.00000
      6       3.0182     -0.01591
      7       5.3502     -0.00000
      8       7.2804     -0.00000
      9       7.4599     -0.00000
     10       8.6021      0.00000
     11       9.4501      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1144      1.00000
      2      -7.7987      1.00000
      3      -5.7343      1.00000
      4      -2.9368      1.00000
      5       0.3179      1.00000
      6       3.8645     -0.00000
      7       4.7942     -0.00000
      8       5.8369     -0.00000
      9       6.4702     -0.00000
     10       7.6389     -0.00000
     11       8.3898      0.00000
     12       8.6683      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1144      1.00000
      2      -7.7987      1.00000
      3      -5.7343      1.00000
      4      -2.9368      1.00000
      5       0.3179      1.00000
      6       3.8645     -0.00000
      7       4.7942     -0.00000
      8       5.8369     -0.00000
      9       6.4702     -0.00000
     10       7.6389     -0.00000
     11       8.3898      0.00000
     12       8.6683      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1144      1.00000
      2      -7.7987      1.00000
      3      -5.7343      1.00000
      4      -2.9368      1.00000
      5       0.3179      1.00000
      6       3.8645     -0.00000
      7       4.7942     -0.00000
      8       5.8369     -0.00000
      9       6.4702     -0.00000
     10       7.6389     -0.00000
     11       8.3898      0.00000
     12       8.6683      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3696      1.00000
      2      -6.0523      1.00000
      3      -3.9801      1.00000
      4      -1.2289      1.00000
      5       0.7886      1.00000
      6       1.9826      1.00001
      7       2.5386      0.93572
      8       4.2761     -0.00000
      9       5.7883     -0.00000
     10       6.8463     -0.00000
     11       7.9019     -0.00000
     12       9.5003      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3696      1.00000
      2      -6.0523      1.00000
      3      -3.9801      1.00000
      4      -1.2289      1.00000
      5       0.7886      1.00000
      6       1.9826      1.00001
      7       2.5386      0.93572
      8       4.2761     -0.00000
      9       5.7883     -0.00000
     10       6.8463     -0.00000
     11       7.9019     -0.00000
     12       9.7637      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3696      1.00000
      2      -6.0523      1.00000
      3      -3.9801      1.00000
      4      -1.2289      1.00000
      5       0.7886      1.00000
      6       1.9826      1.00001
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      8       4.2761     -0.00000
      9       5.7883     -0.00000
     10       6.8463     -0.00000
     11       7.9019     -0.00000
     12       9.5307      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1164      1.00000
      2      -3.8081      1.00000
      3      -2.3717      1.00000
      4      -1.8371      1.00000
      5      -1.0029      1.00000
      6       0.9265      1.00000
      7       1.5240      1.00000
      8       3.8886     -0.00000
      9       4.2872     -0.00000
     10       6.7645     -0.00000
     11       7.6902     -0.00000
     12       9.8106      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1164      1.00000
      2      -3.8081      1.00000
      3      -2.3717      1.00000
      4      -1.8371      1.00000
      5      -1.0029      1.00000
      6       0.9265      1.00000
      7       1.5240      1.00000
      8       3.8886     -0.00000
      9       4.2872     -0.00000
     10       6.7645     -0.00000
     11       7.6902     -0.00000
     12       9.8106      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1164      1.00000
      2      -3.8081      1.00000
      3      -2.3717      1.00000
      4      -1.8371      1.00000
      5      -1.0029      1.00000
      6       0.9265      1.00000
      7       1.5240      1.00000
      8       3.8886     -0.00000
      9       4.2872     -0.00000
     10       6.7645     -0.00000
     11       7.6902     -0.00000
     12       9.8106      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6050      1.00000
      2      -9.2915      1.00000
      3      -7.2377      1.00000
      4      -4.4529      1.00000
      5      -1.1485      1.00000
      6       2.7907      0.06904
      7       5.1510     -0.00000
      8       7.1315     -0.00000
      9       7.3038     -0.00000
     10      10.4366      0.00000
     11      10.4548      0.00000
     12      11.1797      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6050      1.00000
      2      -9.2915      1.00000
      3      -7.2377      1.00000
      4      -4.4529      1.00000
      5      -1.1485      1.00000
      6       2.7907      0.06904
      7       5.1510     -0.00000
      8       7.1315     -0.00000
      9       7.3038     -0.00000
     10      10.4366      0.00000
     11      10.4548      0.00000
     12      11.1789      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6050      1.00000
      2      -9.2915      1.00000
      3      -7.2377      1.00000
      4      -4.4529      1.00000
      5      -1.1485      1.00000
      6       2.7907      0.06904
      7       5.1510     -0.00000
      8       7.1315     -0.00000
      9       7.3038     -0.00000
     10      10.4366      0.00000
     11      10.4548      0.00000
     12      11.1829      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1246      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
      7       5.8569     -0.00000
      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1256      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
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      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1255      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
      6       3.6643     -0.00000
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      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1246      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
      5      -0.1624      1.00000
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      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1247      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6118      1.00000
      2      -8.2969      1.00000
      3      -6.2361      1.00000
      4      -3.4403      1.00000
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      8       6.6965     -0.00000
      9       7.7178     -0.00000
     10       7.9473     -0.00000
     11       8.2634      0.00000
     12       9.1249      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
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      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
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     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
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     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
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     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
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      5       1.2207      1.00000
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      8       5.2103     -0.00000
      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1188      1.00000
      2      -6.8020      1.00000
      3      -4.7321      1.00000
      4      -1.9411      1.00000
      5       1.2207      1.00000
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      9       6.0527     -0.00000
     10       7.2231     -0.00000
     11       7.8484     -0.00000
     12       8.4670      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
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      8       3.4011     -0.00000
      9       5.4009     -0.00000
     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2872      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
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     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2872      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
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      8       3.4011     -0.00000
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     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2872      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
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      8       3.4011     -0.00000
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     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2872      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
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      5      -0.0456      1.00000
      6       1.0060      1.00000
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      8       3.4011     -0.00000
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     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2872      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1201      1.00000
      2      -4.8047      1.00000
      3      -2.7415      1.00000
      4      -0.7374      1.00000
      5      -0.0456      1.00000
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      8       3.4011     -0.00000
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     10       6.6694     -0.00000
     11       7.3431     -0.00000
     12       8.2872      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.5828      1.00000
      3      -2.3845      1.00000
      4      -2.2948      1.00000
      5      -0.5707      1.00000
      6       0.2723      1.00000
      7       2.5074      0.98827
      8       2.8952     -0.03446
      9       5.3696     -0.00000
     10       5.8653     -0.00000
     11       6.9774     -0.00000
     12       8.1066     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.5828      1.00000
      3      -2.3845      1.00000
      4      -2.2948      1.00000
      5      -0.5707      1.00000
      6       0.2723      1.00000
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      8       2.8952     -0.03446
      9       5.3696     -0.00000
     10       5.8653     -0.00000
     11       6.9774     -0.00000
     12       8.1066     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.5828      1.00000
      3      -2.3845      1.00000
      4      -2.2948      1.00000
      5      -0.5707      1.00000
      6       0.2723      1.00000
      7       2.5074      0.98827
      8       2.8952     -0.03446
      9       5.3696     -0.00000
     10       5.8653     -0.00000
     11       6.9774     -0.00000
     12       8.1066     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.0520      1.00000
      3      -4.9837      1.00000
      4      -2.1870      1.00000
      5       1.0348      1.00000
      6       4.3987     -0.00000
      7       5.0954     -0.00000
      8       5.6403     -0.00000
      9       6.3765     -0.00000
     10       6.5527     -0.00000
     11       7.1318     -0.00000
     12       8.0073     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.0520      1.00000
      3      -4.9837      1.00000
      4      -2.1870      1.00000
      5       1.0348      1.00000
      6       4.3987     -0.00000
      7       5.0954     -0.00000
      8       5.6403     -0.00000
      9       6.3765     -0.00000
     10       6.5527     -0.00000
     11       7.1318     -0.00000
     12       8.0073     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.0520      1.00000
      3      -4.9837      1.00000
      4      -2.1870      1.00000
      5       1.0348      1.00000
      6       4.3987     -0.00000
      7       5.0954     -0.00000
      8       5.6403     -0.00000
      9       6.3765     -0.00000
     10       6.5527     -0.00000
     11       7.1318     -0.00000
     12       8.0073     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63674
      7       3.2044     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63674
      7       3.2044     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63674
      7       3.2044     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63674
      7       3.2044     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63674
      7       3.2044     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6224      1.00000
      2      -5.3059      1.00000
      3      -3.2356      1.00000
      4      -0.5057      1.00000
      5       1.4972      1.00000
      6       2.6331      0.63674
      7       3.2044     -0.00047
      8       4.2446     -0.00000
      9       4.7962     -0.00000
     10       5.5681     -0.00000
     11       6.6473     -0.00000
     12       7.3681     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3698      1.00000
      2      -3.0670      1.00000
      3      -1.6344      1.00000
      4      -1.1171      1.00000
      5      -0.2760      1.00000
      6       1.6205      1.00000
      7       2.1408      1.00065
      8       3.5501     -0.00000
      9       4.4685     -0.00000
     10       5.0853     -0.00000
     11       5.4851     -0.00000
     12       7.0952     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6219      1.00000
      2      -3.3150      1.00000
      3      -1.2809      1.00000
      4       0.6683      1.00000
      5       0.7475      1.00000
      6       1.3318      1.00000
      7       2.1411      1.00065
      8       2.5808      0.82630
      9       4.0042     -0.00000
     10       4.7276     -0.00000
     11       4.9275     -0.00000
     12       6.8596     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6219      1.00000
      2      -3.3150      1.00000
      3      -1.2809      1.00000
      4       0.6683      1.00000
      5       0.7475      1.00000
      6       1.3318      1.00000
      7       2.1411      1.00065
      8       2.5808      0.82630
      9       4.0042     -0.00000
     10       4.7276     -0.00000
     11       4.9275     -0.00000
     12       6.8593     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6219      1.00000
      2      -3.3150      1.00000
      3      -1.2809      1.00000
      4       0.6683      1.00000
      5       0.7475      1.00000
      6       1.3318      1.00000
      7       2.1411      1.00065
      8       2.5808      0.82630
      9       4.0042     -0.00000
     10       4.7276     -0.00000
     11       4.9275     -0.00000
     12       6.8593     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1656      1.00000
      2      -2.0878      1.00000
      3      -0.9037      1.00000
      4      -0.8596      1.00000
      5       0.5565      1.00000
      6       0.7485      1.00000
      7       1.6302      1.00000
      8       1.8456      1.00000
      9       3.9901     -0.00000
     10       4.3173     -0.00000
     11       4.7080     -0.00000
     12       6.7740     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1656      1.00000
      2      -2.0878      1.00000
      3      -0.9037      1.00000
      4      -0.8596      1.00000
      5       0.5565      1.00000
      6       0.7485      1.00000
      7       1.6302      1.00000
      8       1.8456      1.00000
      9       3.9901     -0.00000
     10       4.3173     -0.00000
     11       4.7080     -0.00000
     12       6.7740     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1656      1.00000
      2      -2.0878      1.00000
      3      -0.9037      1.00000
      4      -0.8596      1.00000
      5       0.5565      1.00000
      6       0.7485      1.00000
      7       1.6302      1.00000
      8       1.8456      1.00000
      9       3.9901     -0.00000
     10       4.3173     -0.00000
     11       4.7080     -0.00000
     12       6.7740     -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  23.550  -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  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.550  -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
117.857 -62.935  -0.000  -0.321   0.000   0.000   0.014  -0.000
-62.935  33.608   0.000   0.162  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.091   0.000  -0.000  -0.324  -0.000   0.000
 -0.321   0.162   0.000   1.647   0.000  -0.000  -0.253  -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
  0.014  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.5740: real time     99.9355
    FORNL :  cpu time      0.1993: real time      0.2006
    FORCOR:  cpu time      1.2058: real time      1.2087
    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
 -----------------------------------------------------------------------------------------------
   0.115E-05 -.351E-06 0.155E+03   0.422E-13 0.291E-13 -.155E+03   -.105E-05 0.231E-06 -.946E+00
   -.411E-06 -.860E-06 0.511E+02   -.124E-12 -.787E-13 -.515E+02   0.353E-06 0.967E-06 0.495E+00
   -.108E-05 0.527E-06 -.513E+02   0.133E-12 0.777E-13 0.517E+02   0.126E-05 -.532E-06 -.459E+00
   -.255E-05 0.907E-06 -.155E+03   -.469E-13 -.288E-13 0.154E+03   0.231E-05 -.103E-05 0.907E+00
 -----------------------------------------------------------------------------------------------
   -.328E-05 0.111E-06 0.481E-02   0.416E-14 -.674E-15 0.284E-13   0.288E-05 -.364E-06 -.321E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.039365
      1.42873      0.82488      2.33250        -0.000000     -0.000000      0.012018
      2.85746      1.64976      4.67728         0.000000      0.000000      0.015067
      0.00000      0.00000      7.01711        -0.000000     -0.000000      0.012280
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.001238


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92920665 eV

  energy  without entropy=      -10.92831890  energy(sigma->0) =      -10.92891073
 
 d Force = 0.8337664E-04[ 0.795E-04, 0.872E-04]  d Energy = 0.8261977E-04 0.757E-06
 d Force = 0.4728594E+00[ 0.473E+00, 0.473E+00]  d Ewald  = 0.4728594E+00-0.263E-08


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


    POTLOK:  cpu time      1.2077: real time      1.2105


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.252E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.1313
 eigenvalue spectrum of G is  0.9530  5.7205  5.7205


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


    WAVPRE:  cpu time      0.0036: real time      0.0592
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0315: real time      0.0317
    POTLOK:  cpu time      1.2058: real time      1.2088
    EDDIAG:  cpu time    135.4572: real time    135.9809
    CHARGE:  cpu time      0.1108: real time      0.1114
 writing wavefunctions
     LOOP+:  cpu time   1612.1063: real time   1618.5112


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


    POTLOK:  cpu time      0.4102: real time      0.4114
    SETDIJ:  cpu time      0.7960: real time      0.7975
    TRIAL :  cpu time    136.5404: real time    137.0681
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.8537: real time    138.4803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9780567E-02  (-0.6709945E-02)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0026474 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -503.81581429
  -exchange      EXHF   =        26.46592858
  -V(xc)+E(xc)   XCENC  =       -66.90137091
  PAW double counting   =     82498.91257920   -82418.15014395
  entropy T*S    EENTRO =        -0.00158600
  eigenvalues    EBANDS =       -33.30679249
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91942579 eV

  energy without entropy =      -10.91783979  energy(sigma->0) =      -10.91889712
  exchange ACFDT corr.  =        -0.00300542  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4080: real time      0.4092
    SETDIJ:  cpu time      0.7936: real time      0.7953
    TRIAL :  cpu time    136.5543: real time    137.0863
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.8617: real time    138.3971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4502097E-02  (-0.3541944E-02)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0026235 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.81247712
  -exchange      EXHF   =        26.45872282
  -V(xc)+E(xc)   XCENC  =       -66.90385297
  PAW double counting   =     82478.82025535   -82398.05757056
  entropy T*S    EENTRO =        -0.00168334
  eigenvalues    EBANDS =       -34.30509574
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92392789 eV

  energy without entropy =      -10.92224454  energy(sigma->0) =      -10.92336677
  exchange ACFDT corr.  =        -0.00300980  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      0.7940: real time      0.7954
    TRIAL :  cpu time    136.3213: real time    136.8504
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.6282: real time    138.1604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2408162E-02  (-0.2253312E-02)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0026214 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.09993009
  -exchange      EXHF   =        26.45259725
  -V(xc)+E(xc)   XCENC  =       -66.90594806
  PAW double counting   =     82463.96400551   -82383.20120746
  entropy T*S    EENTRO =        -0.00171697
  eigenvalues    EBANDS =       -35.01184620
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92633605 eV

  energy without entropy =      -10.92461908  energy(sigma->0) =      -10.92576373
  exchange ACFDT corr.  =        -0.00311030  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time    136.3163: real time    136.8338
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    137.6239: real time    138.1445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549274E-02  (-0.1191059E-02)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part       -0.0026313 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.11468416
  -exchange      EXHF   =        26.45103316
  -V(xc)+E(xc)   XCENC  =       -66.90650427
  PAW double counting   =     82462.44947232   -82381.68675850
  entropy T*S    EENTRO =        -0.00170665
  eigenvalues    EBANDS =       -34.99640324
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92788532 eV

  energy without entropy =      -10.92617867  energy(sigma->0) =      -10.92731644
  exchange ACFDT corr.  =        -0.00314562  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4099
    SETDIJ:  cpu time      0.7963: real time      0.7981
    TRIAL :  cpu time    136.2841: real time    136.8003
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.5950: real time    138.1147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8317044E-03  (-0.5765554E-03)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0026376 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.45365212
  -exchange      EXHF   =        26.45237913
  -V(xc)+E(xc)   XCENC  =       -66.90606773
  PAW double counting   =     82475.96424352   -82395.20177120
  entropy T*S    EENTRO =        -0.00168578
  eigenvalues    EBANDS =       -34.65981833
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92871703 eV

  energy without entropy =      -10.92703125  energy(sigma->0) =      -10.92815510
  exchange ACFDT corr.  =        -0.00312956  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4094
    SETDIJ:  cpu time      0.7935: real time      0.7952
    TRIAL :  cpu time    135.6827: real time    136.2192
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.9903: real time    137.5301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3650798E-03  (-0.2608220E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0026340 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.66868587
  -exchange      EXHF   =        26.45396943
  -V(xc)+E(xc)   XCENC  =       -66.90552841
  PAW double counting   =     82501.52797791   -82420.76574009
  entropy T*S    EENTRO =        -0.00167217
  eigenvalues    EBANDS =       -34.44706564
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92908211 eV

  energy without entropy =      -10.92740993  energy(sigma->0) =      -10.92852472
  exchange ACFDT corr.  =        -0.00311796  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7924: real time      0.7938
    TRIAL :  cpu time    136.5211: real time    137.0700
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.8278: real time    138.3798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940712E-03  (-0.1777332E-03)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0026227 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.65774998
  -exchange      EXHF   =        26.45460136
  -V(xc)+E(xc)   XCENC  =       -66.90530374
  PAW double counting   =     82533.26206852   -82452.49992412
  entropy T*S    EENTRO =        -0.00167092
  eigenvalues    EBANDS =       -34.45897239
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92927618 eV

  energy without entropy =      -10.92760526  energy(sigma->0) =      -10.92871920
  exchange ACFDT corr.  =        -0.00310818  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7946: real time      0.7961
    TRIAL :  cpu time    136.5875: real time    137.1209
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.8969: real time    138.4335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195091E-03  (-0.8312336E-04)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0026075 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.55913701
  -exchange      EXHF   =        26.45448682
  -V(xc)+E(xc)   XCENC  =       -66.90533174
  PAW double counting   =     82566.75390704   -82485.99172553
  entropy T*S    EENTRO =        -0.00167807
  eigenvalues    EBANDS =       -34.55760068
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92939569 eV

  energy without entropy =      -10.92771762  energy(sigma->0) =      -10.92883633
  exchange ACFDT corr.  =        -0.00310552  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4101
    SETDIJ:  cpu time      0.7921: real time      0.7937
    TRIAL :  cpu time    136.4330: real time    136.9580
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    137.7395: real time    138.2679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6592135E-04  (-0.7013919E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0025925 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.51318085
  -exchange      EXHF   =        26.45422883
  -V(xc)+E(xc)   XCENC  =       -66.90540769
  PAW double counting   =     82600.24499904   -82519.48278962
  entropy T*S    EENTRO =        -0.00168802
  eigenvalues    EBANDS =       -34.60330959
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92946161 eV

  energy without entropy =      -10.92777359  energy(sigma->0) =      -10.92889893
  exchange ACFDT corr.  =        -0.00310888  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4110
    SETDIJ:  cpu time      0.7961: real time      0.7978
    TRIAL :  cpu time    136.3348: real time    136.8567
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.6462: real time    138.1715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5369157E-04  (-0.3505258E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0025791 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.53582761
  -exchange      EXHF   =        26.45407671
  -V(xc)+E(xc)   XCENC  =       -66.90544872
  PAW double counting   =     82631.19556455   -82550.43334562
  entropy T*S    EENTRO =        -0.00169741
  eigenvalues    EBANDS =       -34.58052293
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92951530 eV

  energy without entropy =      -10.92781789  energy(sigma->0) =      -10.92894950
  exchange ACFDT corr.  =        -0.00311483  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7930: real time      0.7944
    TRIAL :  cpu time    136.3939: real time    136.9071
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.7018: real time    138.2181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2533465E-04  (-0.1653833E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0025682 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.56846168
  -exchange      EXHF   =        26.45398987
  -V(xc)+E(xc)   XCENC  =       -66.90546923
  PAW double counting   =     82658.51436783   -82577.75212330
  entropy T*S    EENTRO =        -0.00170471
  eigenvalues    EBANDS =       -34.54782306
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92954063 eV

  energy without entropy =      -10.92783592  energy(sigma->0) =      -10.92897240
  exchange ACFDT corr.  =        -0.00312067  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4108
    SETDIJ:  cpu time      0.7922: real time      0.7938
    TRIAL :  cpu time    136.7504: real time    137.2715
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    138.0581: real time    138.5827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208007E-04  (-0.8481319E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0025595 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.57266044
  -exchange      EXHF   =        26.45390900
  -V(xc)+E(xc)   XCENC  =       -66.90548984
  PAW double counting   =     82681.35911589   -82600.59682746
  entropy T*S    EENTRO =        -0.00170986
  eigenvalues    EBANDS =       -34.54357151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92955271 eV

  energy without entropy =      -10.92784286  energy(sigma->0) =      -10.92898276
  exchange ACFDT corr.  =        -0.00312496  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7951: real time      0.7968
    TRIAL :  cpu time    136.0642: real time    136.5907
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.4708: real time    135.9954
    CHARGE:  cpu time      0.1032: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    272.8442: real time    273.8988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6367782E-05  (-0.4298688E-05)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0025529 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.96824319
  -Hartree energ DENC   =      -502.55543700
  -exchange      EXHF   =        26.45378945
  -V(xc)+E(xc)   XCENC  =       -66.90551285
  PAW double counting   =     82700.29143176   -82619.52916504
  entropy T*S    EENTRO =        -0.00171355
  eigenvalues    EBANDS =       -34.56066986
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92955908 eV

  energy without entropy =      -10.92784554  energy(sigma->0) =      -10.92898790
  exchange ACFDT corr.  =        -0.00312759  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0151


 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 -70.4126       3 -70.4145       4 -70.3830
 
 
 
 E-fermi :   2.6694     XC(G=0):  -4.7837     alpha+bet : -8.1680

 Fermi energy:         2.6693958685

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3249      1.00000
      2     -10.0206      1.00000
      3      -7.9857      1.00000
      4      -5.2324      1.00000
      5      -1.9018      1.00000
      6       2.0418      1.00004
      7       4.5118     -0.00000
      8       6.5190     -0.00000
      9       6.7040     -0.00000
     10      10.8427      0.00000
     11      10.8449      0.00000
     12      15.5880      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0769      1.00000
      2      -9.7722      1.00000
      3      -7.7354      1.00000
      4      -4.9774      1.00000
      5      -1.6516      1.00000
      6       2.2879      1.01093
      7       4.7230     -0.00000
      8       6.7253     -0.00000
      9       6.9050     -0.00000
     10      10.9752      0.00000
     11      11.0261      0.00000
     12      12.3592      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0769      1.00000
      2      -9.7722      1.00000
      3      -7.7354      1.00000
      4      -4.9774      1.00000
      5      -1.6516      1.00000
      6       2.2879      1.01093
      7       4.7230     -0.00000
      8       6.7253     -0.00000
      9       6.9050     -0.00000
     10      10.9752      0.00000
     11      11.0261      0.00000
     12      12.3592      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0769      1.00000
      2      -9.7722      1.00000
      3      -7.7354      1.00000
      4      -4.9774      1.00000
      5      -1.6516      1.00000
      6       2.2879      1.01093
      7       4.7230     -0.00000
      8       6.7253     -0.00000
      9       6.9050     -0.00000
     10      10.9752      0.00000
     11      11.0261      0.00000
     12      12.3592      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3323      1.00000
      2      -9.0265      1.00000
      3      -6.9843      1.00000
      4      -4.2148      1.00000
      5      -0.9052      1.00000
      6       2.9915     -0.02223
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4482     -0.00000
     10       8.6184      0.00000
     11       9.4659      0.00000
     12      11.1688      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3323      1.00000
      2      -9.0265      1.00000
      3      -6.9843      1.00000
      4      -4.2148      1.00000
      5      -0.9052      1.00000
      6       2.9915     -0.02223
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4482     -0.00000
     10       8.6184      0.00000
     11       9.4659      0.00000
     12      11.1688      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3323      1.00000
      2      -9.0265      1.00000
      3      -6.9843      1.00000
      4      -4.2148      1.00000
      5      -0.9052      1.00000
      6       2.9915     -0.02223
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4482     -0.00000
     10       8.6184      0.00000
     11       9.4659      0.00000
     12      11.1688      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -7.7819      1.00000
      3      -5.7309      1.00000
      4      -2.9520      1.00000
      5       0.3146      1.00000
      6       3.8576     -0.00000
      7       4.8024     -0.00000
      8       5.8512     -0.00000
      9       6.4598     -0.00000
     10       7.6432     -0.00000
     11       8.3847      0.00000
     12       8.6527      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -7.7819      1.00000
      3      -5.7309      1.00000
      4      -2.9520      1.00000
      5       0.3146      1.00000
      6       3.8576     -0.00000
      7       4.8024     -0.00000
      8       5.8512     -0.00000
      9       6.4598     -0.00000
     10       7.6432     -0.00000
     11       8.3847      0.00000
     12       8.6527      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -7.7819      1.00000
      3      -5.7309      1.00000
      4      -2.9520      1.00000
      5       0.3146      1.00000
      6       3.8576     -0.00000
      7       4.8024     -0.00000
      8       5.8512     -0.00000
      9       6.4598     -0.00000
     10       7.6432     -0.00000
     11       8.3847      0.00000
     12       8.6527      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3446      1.00000
      2      -6.0349      1.00000
      3      -3.9761      1.00000
      4      -1.2421      1.00000
      5       0.8113      1.00000
      6       1.9903      1.00001
      7       2.5467      0.92403
      8       4.2801     -0.00000
      9       5.7669     -0.00000
     10       6.8315     -0.00000
     11       7.8907     -0.00000
     12       9.5641      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3446      1.00000
      2      -6.0349      1.00000
      3      -3.9761      1.00000
      4      -1.2421      1.00000
      5       0.8113      1.00000
      6       1.9903      1.00001
      7       2.5467      0.92403
      8       4.2801     -0.00000
      9       5.7669     -0.00000
     10       6.8315     -0.00000
     11       7.8907     -0.00000
     12       9.5963      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3446      1.00000
      2      -6.0349      1.00000
      3      -3.9761      1.00000
      4      -1.2421      1.00000
      5       0.8113      1.00000
      6       1.9903      1.00001
      7       2.5467      0.92403
      8       4.2801     -0.00000
      9       5.7669     -0.00000
     10       6.8315     -0.00000
     11       7.8907     -0.00000
     12       9.8822      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0909      1.00000
      2      -3.7899      1.00000
      3      -2.3460      1.00000
      4      -1.8296      1.00000
      5      -0.9882      1.00000
      6       0.9236      1.00000
      7       1.5164      1.00000
      8       3.8742     -0.00000
      9       4.2840     -0.00000
     10       6.7595     -0.00000
     11       7.6705     -0.00000
     12       9.8347      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0909      1.00000
      2      -3.7899      1.00000
      3      -2.3460      1.00000
      4      -1.8296      1.00000
      5      -0.9882      1.00000
      6       0.9236      1.00000
      7       1.5164      1.00000
      8       3.8742     -0.00000
      9       4.2840     -0.00000
     10       6.7595     -0.00000
     11       7.6705     -0.00000
     12       9.8347      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0909      1.00000
      2      -3.7899      1.00000
      3      -2.3460      1.00000
      4      -1.8296      1.00000
      5      -0.9882      1.00000
      6       0.9236      1.00000
      7       1.5164      1.00000
      8       3.8742     -0.00000
      9       4.2840     -0.00000
     10       6.7595     -0.00000
     11       7.6705     -0.00000
     12       9.8347      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5806      1.00000
      2      -9.2751      1.00000
      3      -7.2348      1.00000
      4      -4.4687      1.00000
      5      -1.1532      1.00000
      6       2.7631      0.14300
      7       5.1382     -0.00000
      8       7.1271     -0.00000
      9       7.2886     -0.00000
     10      10.4559      0.00000
     11      10.4778      0.00000
     12      11.1826      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5806      1.00000
      2      -9.2751      1.00000
      3      -7.2348      1.00000
      4      -4.4687      1.00000
      5      -1.1532      1.00000
      6       2.7631      0.14299
      7       5.1382     -0.00000
      8       7.1271     -0.00000
      9       7.2886     -0.00000
     10      10.4559      0.00000
     11      10.4778      0.00000
     12      11.2491      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5806      1.00000
      2      -9.2751      1.00000
      3      -7.2348      1.00000
      4      -4.4687      1.00000
      5      -1.1532      1.00000
      6       2.7631      0.14300
      7       5.1382     -0.00000
      8       7.1271     -0.00000
      9       7.2886     -0.00000
     10      10.4559      0.00000
     11      10.4778      0.00000
     12      11.1874      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
      6       3.6409     -0.00000
      7       5.8501     -0.00000
      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1417      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
      6       3.6409     -0.00000
      7       5.8501     -0.00000
      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1417      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
      6       3.6409     -0.00000
      7       5.8501     -0.00000
      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1417      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
      6       3.6409     -0.00000
      7       5.8501     -0.00000
      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1417      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
      6       3.6409     -0.00000
      7       5.8501     -0.00000
      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1417      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
      6       3.6409     -0.00000
      7       5.8501     -0.00000
      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1417      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
      7       4.1516     -0.00000
      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
      7       4.1516     -0.00000
      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
      7       4.1516     -0.00000
      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
      7       4.1516     -0.00000
      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
      7       4.1516     -0.00000
      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
      7       4.1516     -0.00000
      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00001
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2820      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00001
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2820      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00001
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2820      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00001
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2820      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00001
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2820      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00001
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2820      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5572      1.00000
      3      -2.3650      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4943      1.00620
      8       2.8799     -0.03018
      9       5.3706     -0.00000
     10       5.8591     -0.00000
     11       6.9970     -0.00000
     12       8.1153     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5572      1.00000
      3      -2.3650      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4943      1.00620
      8       2.8799     -0.03018
      9       5.3706     -0.00000
     10       5.8591     -0.00000
     11       6.9970     -0.00000
     12       8.1153     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5572      1.00000
      3      -2.3650      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4943      1.00620
      8       2.8799     -0.03018
      9       5.3706     -0.00000
     10       5.8591     -0.00000
     11       6.9970     -0.00000
     12       8.1153     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3436      1.00000
      2      -7.0349      1.00000
      3      -4.9800      1.00000
      4      -2.2017      1.00000
      5       1.0322      1.00000
      6       4.3948     -0.00000
      7       5.1182     -0.00000
      8       5.6504     -0.00000
      9       6.3924     -0.00000
     10       6.5644     -0.00000
     11       7.1222     -0.00000
     12       8.0121     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3436      1.00000
      2      -7.0349      1.00000
      3      -4.9800      1.00000
      4      -2.2017      1.00000
      5       1.0322      1.00000
      6       4.3948     -0.00000
      7       5.1182     -0.00000
      8       5.6504     -0.00000
      9       6.3924     -0.00000
     10       6.5644     -0.00000
     11       7.1222     -0.00000
     12       8.0121     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3436      1.00000
      2      -7.0349      1.00000
      3      -4.9800      1.00000
      4      -2.2017      1.00000
      5       1.0322      1.00000
      6       4.3948     -0.00000
      7       5.1182     -0.00000
      8       5.6504     -0.00000
      9       6.3924     -0.00000
     10       6.5644     -0.00000
     11       7.1222     -0.00000
     12       8.0121     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61313
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5964      1.00000
      2      -3.2967      1.00000
      3      -1.2754      1.00000
      4       0.6845      1.00000
      5       0.7735      1.00000
      6       1.3404      1.00000
      7       2.1572      1.00090
      8       2.5885      0.81010
      9       4.0075     -0.00000
     10       4.7281     -0.00000
     11       4.9246     -0.00000
     12       6.8466     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5964      1.00000
      2      -3.2967      1.00000
      3      -1.2754      1.00000
      4       0.6845      1.00000
      5       0.7735      1.00000
      6       1.3404      1.00000
      7       2.1572      1.00090
      8       2.5885      0.81010
      9       4.0075     -0.00000
     10       4.7281     -0.00000
     11       4.9246     -0.00000
     12       6.8469     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5964      1.00000
      2      -3.2967      1.00000
      3      -1.2754      1.00000
      4       0.6846      1.00000
      5       0.7735      1.00000
      6       1.3404      1.00000
      7       2.1572      1.00090
      8       2.5885      0.81010
      9       4.0075     -0.00000
     10       4.7281     -0.00000
     11       4.9246     -0.00000
     12       6.8474     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1395      1.00000
      2      -2.0622      1.00000
      3      -0.8838      1.00000
      4      -0.8414      1.00000
      5       0.5818      1.00000
      6       0.7581      1.00000
      7       1.6334      1.00000
      8       1.8585      1.00000
      9       3.9869     -0.00000
     10       4.3054     -0.00000
     11       4.6974     -0.00000
     12       6.7591     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1395      1.00000
      2      -2.0622      1.00000
      3      -0.8838      1.00000
      4      -0.8414      1.00000
      5       0.5818      1.00000
      6       0.7581      1.00000
      7       1.6334      1.00000
      8       1.8585      1.00000
      9       3.9869     -0.00000
     10       4.3054     -0.00000
     11       4.6974     -0.00000
     12       6.7591     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1395      1.00000
      2      -2.0622      1.00000
      3      -0.8838      1.00000
      4      -0.8414      1.00000
      5       0.5818      1.00000
      6       0.7581      1.00000
      7       1.6334      1.00000
      8       1.8585      1.00000
      9       3.9869     -0.00000
     10       4.3054     -0.00000
     11       4.6974     -0.00000
     12       6.7591     -0.00000
 Fermi energy:         2.6693958685

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3249      1.00000
      2     -10.0206      1.00000
      3      -7.9857      1.00000
      4      -5.2324      1.00000
      5      -1.9018      1.00000
      6       2.0418      1.00004
      7       4.5118     -0.00000
      8       6.5190     -0.00000
      9       6.7040     -0.00000
     10      10.8427      0.00000
     11      10.8449      0.00000
     12      15.5873      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0769      1.00000
      2      -9.7722      1.00000
      3      -7.7354      1.00000
      4      -4.9774      1.00000
      5      -1.6516      1.00000
      6       2.2879      1.01093
      7       4.7230     -0.00000
      8       6.7253     -0.00000
      9       6.9050     -0.00000
     10      10.9752      0.00000
     11      11.0261      0.00000
     12      12.3592      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0769      1.00000
      2      -9.7722      1.00000
      3      -7.7354      1.00000
      4      -4.9774      1.00000
      5      -1.6516      1.00000
      6       2.2879      1.01093
      7       4.7230     -0.00000
      8       6.7253     -0.00000
      9       6.9050     -0.00000
     10      10.9752      0.00000
     11      11.0261      0.00000
     12      12.3592      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0769      1.00000
      2      -9.7722      1.00000
      3      -7.7354      1.00000
      4      -4.9774      1.00000
      5      -1.6516      1.00000
      6       2.2879      1.01093
      7       4.7230     -0.00000
      8       6.7253     -0.00000
      9       6.9050     -0.00000
     10      10.9752      0.00000
     11      11.0261      0.00000
     12      12.3592      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3323      1.00000
      2      -9.0265      1.00000
      3      -6.9843      1.00000
      4      -4.2148      1.00000
      5      -0.9052      1.00000
      6       2.9915     -0.02223
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4482     -0.00000
     10       8.6184      0.00000
     11       9.4659      0.00000
     12      11.1688      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3323      1.00000
      2      -9.0265      1.00000
      3      -6.9843      1.00000
      4      -4.2148      1.00000
      5      -0.9052      1.00000
      6       2.9915     -0.02223
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4482     -0.00000
     10       8.6184      0.00000
     11       9.4659      0.00000
     12      11.1688      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3323      1.00000
      2      -9.0265      1.00000
      3      -6.9843      1.00000
      4      -4.2148      1.00000
      5      -0.9052      1.00000
      6       2.9915     -0.02223
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4482     -0.00000
     10       8.6184      0.00000
     11       9.4659      0.00000
     12      11.1688      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -7.7819      1.00000
      3      -5.7309      1.00000
      4      -2.9520      1.00000
      5       0.3146      1.00000
      6       3.8576     -0.00000
      7       4.8024     -0.00000
      8       5.8512     -0.00000
      9       6.4598     -0.00000
     10       7.6432     -0.00000
     11       8.3847      0.00000
     12       8.6527      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -7.7819      1.00000
      3      -5.7309      1.00000
      4      -2.9520      1.00000
      5       0.3146      1.00000
      6       3.8576     -0.00000
      7       4.8024     -0.00000
      8       5.8512     -0.00000
      9       6.4598     -0.00000
     10       7.6432     -0.00000
     11       8.3847      0.00000
     12       8.6527      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -7.7819      1.00000
      3      -5.7309      1.00000
      4      -2.9520      1.00000
      5       0.3146      1.00000
      6       3.8576     -0.00000
      7       4.8024     -0.00000
      8       5.8512     -0.00000
      9       6.4598     -0.00000
     10       7.6432     -0.00000
     11       8.3847      0.00000
     12       8.6527      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3446      1.00000
      2      -6.0349      1.00000
      3      -3.9761      1.00000
      4      -1.2421      1.00000
      5       0.8113      1.00000
      6       1.9903      1.00001
      7       2.5467      0.92404
      8       4.2801     -0.00000
      9       5.7669     -0.00000
     10       6.8315     -0.00000
     11       7.8907     -0.00000
     12       9.4665      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3446      1.00000
      2      -6.0349      1.00000
      3      -3.9761      1.00000
      4      -1.2421      1.00000
      5       0.8113      1.00000
      6       1.9903      1.00001
      7       2.5467      0.92403
      8       4.2801     -0.00000
      9       5.7669     -0.00000
     10       6.8315     -0.00000
     11       7.8907     -0.00000
     12       9.5653      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3446      1.00000
      2      -6.0349      1.00000
      3      -3.9761      1.00000
      4      -1.2421      1.00000
      5       0.8113      1.00000
      6       1.9903      1.00001
      7       2.5467      0.92403
      8       4.2801     -0.00000
      9       5.7669     -0.00000
     10       6.8315     -0.00000
     11       7.8907     -0.00000
     12       9.4754      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0909      1.00000
      2      -3.7899      1.00000
      3      -2.3460      1.00000
      4      -1.8296      1.00000
      5      -0.9882      1.00000
      6       0.9236      1.00000
      7       1.5164      1.00000
      8       3.8742     -0.00000
      9       4.2840     -0.00000
     10       6.7595     -0.00000
     11       7.6705     -0.00000
     12       9.8347      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0909      1.00000
      2      -3.7899      1.00000
      3      -2.3460      1.00000
      4      -1.8296      1.00000
      5      -0.9882      1.00000
      6       0.9236      1.00000
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      8       3.8742     -0.00000
      9       4.2840     -0.00000
     10       6.7595     -0.00000
     11       7.6705     -0.00000
     12       9.8347      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0909      1.00000
      2      -3.7899      1.00000
      3      -2.3460      1.00000
      4      -1.8296      1.00000
      5      -0.9882      1.00000
      6       0.9236      1.00000
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      8       3.8742     -0.00000
      9       4.2840     -0.00000
     10       6.7595     -0.00000
     11       7.6705     -0.00000
     12       9.8347      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5806      1.00000
      2      -9.2751      1.00000
      3      -7.2348      1.00000
      4      -4.4687      1.00000
      5      -1.1532      1.00000
      6       2.7631      0.14301
      7       5.1382     -0.00000
      8       7.1271     -0.00000
      9       7.2886     -0.00000
     10      10.4559      0.00000
     11      10.4778      0.00000
     12      11.1836      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5806      1.00000
      2      -9.2751      1.00000
      3      -7.2348      1.00000
      4      -4.4687      1.00000
      5      -1.1532      1.00000
      6       2.7631      0.14301
      7       5.1382     -0.00000
      8       7.1271     -0.00000
      9       7.2886     -0.00000
     10      10.4559      0.00000
     11      10.4778      0.00000
     12      11.1827      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5806      1.00000
      2      -9.2751      1.00000
      3      -7.2348      1.00000
      4      -4.4687      1.00000
      5      -1.1532      1.00000
      6       2.7631      0.14301
      7       5.1382     -0.00000
      8       7.1271     -0.00000
      9       7.2886     -0.00000
     10      10.4559      0.00000
     11      10.4778      0.00000
     12      11.1869      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
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      7       5.8501     -0.00000
      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1405      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
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      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1413      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
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      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1411      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
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      8       6.7128     -0.00000
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     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1405      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
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      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1404      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5872      1.00000
      2      -8.2802      1.00000
      3      -6.2328      1.00000
      4      -3.4557      1.00000
      5      -0.1663      1.00000
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      8       6.7128     -0.00000
      9       7.7291     -0.00000
     10       7.9468     -0.00000
     11       8.2558      0.00000
     12       9.1408      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
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      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
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      5       1.2199      1.00000
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      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
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      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
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      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
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      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.7848      1.00000
      3      -4.7284      1.00000
      4      -1.9556      1.00000
      5       1.2199      1.00000
      6       2.9008     -0.03470
      7       4.1516     -0.00000
      8       5.1908     -0.00000
      9       6.0569     -0.00000
     10       7.2163     -0.00000
     11       7.8622     -0.00000
     12       8.4626      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00002
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2819      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
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      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2819      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
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      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2819      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
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      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2819      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00002
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2819      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -4.7869      1.00000
      3      -2.7369      1.00000
      4      -0.7165      1.00000
      5      -0.0461      1.00000
      6       1.0151      1.00000
      7       2.8373      0.00002
      8       3.3982     -0.00000
      9       5.3897     -0.00000
     10       6.6609     -0.00000
     11       7.3517     -0.00000
     12       8.2819      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5572      1.00000
      3      -2.3650      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4943      1.00620
      8       2.8799     -0.03018
      9       5.3706     -0.00000
     10       5.8591     -0.00000
     11       6.9970     -0.00000
     12       8.1153     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5572      1.00000
      3      -2.3650      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4943      1.00620
      8       2.8799     -0.03018
      9       5.3706     -0.00000
     10       5.8591     -0.00000
     11       6.9970     -0.00000
     12       8.1153     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5572      1.00000
      3      -2.3650      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4943      1.00620
      8       2.8799     -0.03018
      9       5.3706     -0.00000
     10       5.8591     -0.00000
     11       6.9970     -0.00000
     12       8.1153     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3436      1.00000
      2      -7.0349      1.00000
      3      -4.9800      1.00000
      4      -2.2017      1.00000
      5       1.0322      1.00000
      6       4.3948     -0.00000
      7       5.1182     -0.00000
      8       5.6504     -0.00000
      9       6.3924     -0.00000
     10       6.5644     -0.00000
     11       7.1222     -0.00000
     12       8.0121     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3436      1.00000
      2      -7.0349      1.00000
      3      -4.9800      1.00000
      4      -2.2017      1.00000
      5       1.0322      1.00000
      6       4.3948     -0.00000
      7       5.1182     -0.00000
      8       5.6504     -0.00000
      9       6.3924     -0.00000
     10       6.5644     -0.00000
     11       7.1222     -0.00000
     12       8.0121     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3436      1.00000
      2      -7.0349      1.00000
      3      -4.9800      1.00000
      4      -2.2017      1.00000
      5       1.0322      1.00000
      6       4.3948     -0.00000
      7       5.1182     -0.00000
      8       5.6504     -0.00000
      9       6.3924     -0.00000
     10       6.5644     -0.00000
     11       7.1222     -0.00000
     12       8.0121     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61315
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5972      1.00000
      2      -5.2883      1.00000
      3      -3.2313      1.00000
      4      -0.5181      1.00000
      5       1.5199      1.00000
      6       2.6419      0.61314
      7       3.2144     -0.00039
      8       4.2659     -0.00000
      9       4.8040     -0.00000
     10       5.5793     -0.00000
     11       6.6277     -0.00000
     12       7.3641     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3442      1.00000
      2      -3.0486      1.00000
      3      -1.6087      1.00000
      4      -1.1091      1.00000
      5      -0.2612      1.00000
      6       1.6179      1.00000
      7       2.1368      1.00055
      8       3.5691     -0.00000
      9       4.4665     -0.00000
     10       5.0823     -0.00000
     11       5.4915     -0.00000
     12       7.0975     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5964      1.00000
      2      -3.2967      1.00000
      3      -1.2754      1.00000
      4       0.6845      1.00000
      5       0.7735      1.00000
      6       1.3404      1.00000
      7       2.1572      1.00090
      8       2.5885      0.81011
      9       4.0075     -0.00000
     10       4.7281     -0.00000
     11       4.9246     -0.00000
     12       6.8468     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5964      1.00000
      2      -3.2967      1.00000
      3      -1.2754      1.00000
      4       0.6845      1.00000
      5       0.7735      1.00000
      6       1.3404      1.00000
      7       2.1572      1.00090
      8       2.5885      0.81010
      9       4.0075     -0.00000
     10       4.7281     -0.00000
     11       4.9246     -0.00000
     12       6.8466     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5964      1.00000
      2      -3.2967      1.00000
      3      -1.2754      1.00000
      4       0.6845      1.00000
      5       0.7735      1.00000
      6       1.3404      1.00000
      7       2.1572      1.00090
      8       2.5885      0.81010
      9       4.0075     -0.00000
     10       4.7281     -0.00000
     11       4.9246     -0.00000
     12       6.8465     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1395      1.00000
      2      -2.0622      1.00000
      3      -0.8838      1.00000
      4      -0.8414      1.00000
      5       0.5818      1.00000
      6       0.7581      1.00000
      7       1.6334      1.00000
      8       1.8585      1.00000
      9       3.9869     -0.00000
     10       4.3054     -0.00000
     11       4.6974     -0.00000
     12       6.7591     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1395      1.00000
      2      -2.0622      1.00000
      3      -0.8838      1.00000
      4      -0.8414      1.00000
      5       0.5818      1.00000
      6       0.7581      1.00000
      7       1.6334      1.00000
      8       1.8585      1.00000
      9       3.9869     -0.00000
     10       4.3054     -0.00000
     11       4.6974     -0.00000
     12       6.7591     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1395      1.00000
      2      -2.0622      1.00000
      3      -0.8838      1.00000
      4      -0.8414      1.00000
      5       0.5818      1.00000
      6       0.7581      1.00000
      7       1.6334      1.00000
      8       1.8585      1.00000
      9       3.9869     -0.00000
     10       4.3054     -0.00000
     11       4.6974     -0.00000
     12       6.7591     -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
117.859 -62.935  -0.000  -0.328   0.000   0.000   0.015  -0.000
-62.935  33.607   0.000   0.165  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.089  -0.000  -0.000  -0.324  -0.000   0.000
 -0.328   0.165  -0.000   1.639   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
  0.015  -0.006  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.6929: real time    100.0611
    FORNL :  cpu time      0.1996: real time      0.2010
    FORCOR:  cpu time      1.2032: real time      1.2058
    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
 -----------------------------------------------------------------------------------------------
   0.330E-05 -.665E-06 0.155E+03   0.501E-13 0.290E-13 -.154E+03   -.284E-05 0.609E-06 -.920E+00
   -.356E-05 -.229E-05 0.509E+02   -.137E-12 -.829E-13 -.514E+02   0.344E-05 0.258E-05 0.472E+00
   0.243E-05 0.275E-05 -.511E+02   0.136E-12 0.799E-13 0.516E+02   -.293E-05 -.338E-05 -.440E+00
   0.296E-05 0.121E-05 -.155E+03   -.443E-13 -.266E-13 0.154E+03   -.409E-05 -.116E-05 0.868E+00
 -----------------------------------------------------------------------------------------------
   0.425E-05 0.368E-06 0.987E-02   0.416E-14 -.674E-15 0.000E+00   -.642E-05 -.135E-05 -.189E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.022441
      1.42873      0.82488      2.33913        -0.000002     -0.000001      0.009622
      2.85746      1.64976      4.68925         0.000000     -0.000000      0.014696
      0.00000      0.00000      7.03658         0.000001      0.000001     -0.001877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.010033


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92955908 eV

  energy  without entropy=      -10.92784554  energy(sigma->0) =      -10.92898790
 
 d Force = 0.3511206E-03[ 0.203E-03, 0.499E-03]  d Energy = 0.3524336E-03-0.131E-05
 d Force = 0.3277503E+01[ 0.327E+01, 0.328E+01]  d Ewald  = 0.3277503E+01 0.693E-06


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


    POTLOK:  cpu time      1.2027: real time      1.2054


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.151E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  29.7423
 eigenvalue spectrum of G is 29.7423


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


    WAVPRE:  cpu time      0.6634: real time      0.8181
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2051: real time      1.2078
    EDDIAG:  cpu time    136.0077: real time    136.5262
    CHARGE:  cpu time      0.1028: real time      0.1033
 writing wavefunctions
     LOOP+:  cpu time   2166.0438: real time   2174.7859


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


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7926: real time      0.7941
    TRIAL :  cpu time    136.6051: real time    137.1378
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    137.9158: real time    138.5270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2008295E-06  (-0.2382679E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0025549 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.93971575
  -Hartree energ DENC   =      -502.58423052
  -exchange      EXHF   =        26.45391821
  -V(xc)+E(xc)   XCENC  =       -66.90543896
  PAW double counting   =     82719.55603362   -82638.79378411
  entropy T*S    EENTRO =        -0.00171331
  eigenvalues    EBANDS =       -34.50348690
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92955251 eV

  energy without entropy =      -10.92783920  energy(sigma->0) =      -10.92898141
  exchange ACFDT corr.  =        -0.00312735  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4084: real time      0.4098
    SETDIJ:  cpu time      0.7908: real time      0.7924
    TRIAL :  cpu time    136.1470: real time    136.6672
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.4518: real time    137.9754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309110E-04  (-0.7942913E-05)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0025514 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.93971575
  -Hartree energ DENC   =      -502.53245007
  -exchange      EXHF   =        26.45367885
  -V(xc)+E(xc)   XCENC  =       -66.90552370
  PAW double counting   =     82724.11415868   -82643.35192184
  entropy T*S    EENTRO =        -0.00171410
  eigenvalues    EBANDS =       -34.55494311
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956560 eV

  energy without entropy =      -10.92785150  energy(sigma->0) =      -10.92899424
  exchange ACFDT corr.  =        -0.00312710  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7911: real time      0.7925
    TRIAL :  cpu time    135.5572: real time    136.0742
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.9864: real time    136.5099
    CHARGE:  cpu time      0.1028: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time    272.8489: real time    273.8925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5277909E-05  (-0.7698782E-05)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0025476 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.93971575
  -Hartree energ DENC   =      -502.49938030
  -exchange      EXHF   =        26.45350637
  -V(xc)+E(xc)   XCENC  =       -66.90558282
  PAW double counting   =     82730.99848253   -82650.23622884
  entropy T*S    EENTRO =        -0.00171503
  eigenvalues    EBANDS =       -34.58781091
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92957088 eV

  energy without entropy =      -10.92785585  energy(sigma->0) =      -10.92899921
  exchange ACFDT corr.  =        -0.00312723  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0074


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3834       2 -70.4237       3 -70.4155       4 -70.3723
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7835     alpha+bet : -8.1680

 Fermi energy:         2.6684369941

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3293      1.00000
      2     -10.0224      1.00000
      3      -7.9869      1.00000
      4      -5.2339      1.00000
      5      -1.9032      1.00000
      6       2.0404      1.00004
      7       4.5136     -0.00000
      8       6.5204     -0.00000
      9       6.7058     -0.00000
     10      10.8428      0.00000
     11      10.8468      0.00000
     12      15.5835      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0812      1.00000
      2      -9.7740      1.00000
      3      -7.7366      1.00000
      4      -4.9789      1.00000
      5      -1.6530      1.00000
      6       2.2865      1.01075
      7       4.7248     -0.00000
      8       6.7267     -0.00000
      9       6.9067     -0.00000
     10      10.9756      0.00000
     11      11.0275      0.00000
     12      12.3548      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0812      1.00000
      2      -9.7740      1.00000
      3      -7.7366      1.00000
      4      -4.9789      1.00000
      5      -1.6530      1.00000
      6       2.2865      1.01075
      7       4.7248     -0.00000
      8       6.7267     -0.00000
      9       6.9067     -0.00000
     10      10.9756      0.00000
     11      11.0275      0.00000
     12      12.3548      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0812      1.00000
      2      -9.7740      1.00000
      3      -7.7366      1.00000
      4      -4.9789      1.00000
      5      -1.6530      1.00000
      6       2.2865      1.01075
      7       4.7248     -0.00000
      8       6.7267     -0.00000
      9       6.9067     -0.00000
     10      10.9756      0.00000
     11      11.0275      0.00000
     12      12.3548      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3367      1.00000
      2      -9.0283      1.00000
      3      -6.9855      1.00000
      4      -4.2164      1.00000
      5      -0.9066      1.00000
      6       2.9903     -0.02243
      7       5.3396     -0.00000
      8       7.2789     -0.00000
      9       7.4497     -0.00000
     10       8.6147      0.00000
     11       9.4642      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3367      1.00000
      2      -9.0283      1.00000
      3      -6.9855      1.00000
      4      -4.2164      1.00000
      5      -0.9066      1.00000
      6       2.9903     -0.02243
      7       5.3396     -0.00000
      8       7.2789     -0.00000
      9       7.4497     -0.00000
     10       8.6147      0.00000
     11       9.4642      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3367      1.00000
      2      -9.0283      1.00000
      3      -6.9855      1.00000
      4      -4.2164      1.00000
      5      -0.9066      1.00000
      6       2.9903     -0.02243
      7       5.3396     -0.00000
      8       7.2789     -0.00000
      9       7.4497     -0.00000
     10       8.6147      0.00000
     11       9.4642      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0940      1.00000
      2      -7.7837      1.00000
      3      -5.7321      1.00000
      4      -2.9535      1.00000
      5       0.3133      1.00000
      6       3.8556     -0.00000
      7       4.7996     -0.00000
      8       5.8492     -0.00000
      9       6.4614     -0.00000
     10       7.6422     -0.00000
     11       8.3859      0.00000
     12       8.6542      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0940      1.00000
      2      -7.7837      1.00000
      3      -5.7321      1.00000
      4      -2.9535      1.00000
      5       0.3133      1.00000
      6       3.8556     -0.00000
      7       4.7996     -0.00000
      8       5.8492     -0.00000
      9       6.4614     -0.00000
     10       7.6422     -0.00000
     11       8.3859      0.00000
     12       8.6542      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0940      1.00000
      2      -7.7837      1.00000
      3      -5.7321      1.00000
      4      -2.9535      1.00000
      5       0.3133      1.00000
      6       3.8556     -0.00000
      7       4.7996     -0.00000
      8       5.8492     -0.00000
      9       6.4614     -0.00000
     10       7.6422     -0.00000
     11       8.3859      0.00000
     12       8.6542      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3489      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2437      1.00000
      5       0.8074      1.00000
      6       1.9890      1.00001
      7       2.5450      0.92455
      8       4.2788     -0.00000
      9       5.7658     -0.00000
     10       6.8299     -0.00000
     11       7.8925     -0.00000
     12       9.5512      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3489      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2437      1.00000
      5       0.8074      1.00000
      6       1.9890      1.00001
      7       2.5450      0.92455
      8       4.2788     -0.00000
      9       5.7658     -0.00000
     10       6.8299     -0.00000
     11       7.8925     -0.00000
     12       9.5802      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3489      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2437      1.00000
      5       0.8074      1.00000
      6       1.9890      1.00001
      7       2.5450      0.92455
      8       4.2788     -0.00000
      9       5.7658     -0.00000
     10       6.8299     -0.00000
     11       7.8925     -0.00000
     12       9.8593      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0952      1.00000
      2      -3.7918      1.00000
      3      -2.3503      1.00000
      4      -1.8309      1.00000
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      6       0.9227      1.00000
      7       1.5148      1.00000
      8       3.8727     -0.00000
      9       4.2826     -0.00000
     10       6.7582     -0.00000
     11       7.6695     -0.00000
     12       9.8303      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0952      1.00000
      2      -3.7918      1.00000
      3      -2.3503      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
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      8       3.8727     -0.00000
      9       4.2826     -0.00000
     10       6.7582     -0.00000
     11       7.6695     -0.00000
     12       9.8303      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0952      1.00000
      2      -3.7918      1.00000
      3      -2.3503      1.00000
      4      -1.8309      1.00000
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      6       0.9227      1.00000
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      8       3.8727     -0.00000
      9       4.2826     -0.00000
     10       6.7582     -0.00000
     11       7.6695     -0.00000
     12       9.8303      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5849      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4702      1.00000
      5      -1.1546      1.00000
      6       2.7619      0.14574
      7       5.1400     -0.00000
      8       7.1284     -0.00000
      9       7.2903     -0.00000
     10      10.4524      0.00000
     11      10.4739      0.00000
     12      11.1812      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5849      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4702      1.00000
      5      -1.1546      1.00000
      6       2.7619      0.14574
      7       5.1400     -0.00000
      8       7.1284     -0.00000
      9       7.2903     -0.00000
     10      10.4524      0.00000
     11      10.4739      0.00000
     12      11.2474      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5849      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4702      1.00000
      5      -1.1546      1.00000
      6       2.7619      0.14574
      7       5.1400     -0.00000
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      9       7.2903     -0.00000
     10      10.4524      0.00000
     11      10.4739      0.00000
     12      11.1862      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1384      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1384      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1384      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
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      3      -6.2340      1.00000
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     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1384      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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      8       6.7104     -0.00000
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     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1384      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1384      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
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     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
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     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
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     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
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      8       5.1894     -0.00000
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     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
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      8       5.1894     -0.00000
      9       6.0555     -0.00000
     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
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      8       5.1894     -0.00000
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     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
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      8       3.3967     -0.00000
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     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
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      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
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      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5615      1.00000
      3      -2.3675      1.00000
      4      -2.2784      1.00000
      5      -0.5659      1.00000
      6       0.2731      1.00000
      7       2.4935      1.00607
      8       2.8776     -0.02997
      9       5.3693     -0.00000
     10       5.8577     -0.00000
     11       6.9935     -0.00000
     12       8.1142     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5615      1.00000
      3      -2.3675      1.00000
      4      -2.2784      1.00000
      5      -0.5659      1.00000
      6       0.2731      1.00000
      7       2.4935      1.00607
      8       2.8776     -0.02997
      9       5.3693     -0.00000
     10       5.8577     -0.00000
     11       6.9935     -0.00000
     12       8.1142     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5615      1.00000
      3      -2.3675      1.00000
      4      -2.2784      1.00000
      5      -0.5659      1.00000
      6       0.2731      1.00000
      7       2.4935      1.00607
      8       2.8776     -0.02997
      9       5.3693     -0.00000
     10       5.8577     -0.00000
     11       6.9935     -0.00000
     12       8.1142     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3479      1.00000
      2      -7.0367      1.00000
      3      -4.9812      1.00000
      4      -2.2033      1.00000
      5       1.0309      1.00000
      6       4.3928     -0.00000
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      8       5.6475     -0.00000
      9       6.3909     -0.00000
     10       6.5621     -0.00000
     11       7.1238     -0.00000
     12       8.0104     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3479      1.00000
      2      -7.0367      1.00000
      3      -4.9812      1.00000
      4      -2.2033      1.00000
      5       1.0309      1.00000
      6       4.3928     -0.00000
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      8       5.6475     -0.00000
      9       6.3909     -0.00000
     10       6.5621     -0.00000
     11       7.1238     -0.00000
     12       8.0104     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3479      1.00000
      2      -7.0367      1.00000
      3      -4.9812      1.00000
      4      -2.2033      1.00000
      5       1.0309      1.00000
      6       4.3928     -0.00000
      7       5.1144     -0.00000
      8       5.6475     -0.00000
      9       6.3909     -0.00000
     10       6.5621     -0.00000
     11       7.1238     -0.00000
     12       8.0104     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6007      1.00000
      2      -3.2986      1.00000
      3      -1.2767      1.00000
      4       0.6808      1.00000
      5       0.7690      1.00000
      6       1.3380      1.00000
      7       2.1561      1.00089
      8       2.5869      0.81108
      9       4.0060     -0.00000
     10       4.7280     -0.00000
     11       4.9226     -0.00000
     12       6.8458     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6007      1.00000
      2      -3.2986      1.00000
      3      -1.2767      1.00000
      4       0.6808      1.00000
      5       0.7690      1.00000
      6       1.3380      1.00000
      7       2.1561      1.00089
      8       2.5869      0.81108
      9       4.0060     -0.00000
     10       4.7280     -0.00000
     11       4.9226     -0.00000
     12       6.8461     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6007      1.00000
      2      -3.2986      1.00000
      3      -1.2767      1.00000
      4       0.6808      1.00000
      5       0.7690      1.00000
      6       1.3380      1.00000
      7       2.1561      1.00089
      8       2.5869      0.81108
      9       4.0060     -0.00000
     10       4.7280     -0.00000
     11       4.9226     -0.00000
     12       6.8466     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1439      1.00000
      2      -2.0665      1.00000
      3      -0.8865      1.00000
      4      -0.8426      1.00000
      5       0.5775      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8572      1.00000
      9       3.9860     -0.00000
     10       4.3047     -0.00000
     11       4.6951     -0.00000
     12       6.7575     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1439      1.00000
      2      -2.0665      1.00000
      3      -0.8865      1.00000
      4      -0.8426      1.00000
      5       0.5775      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8572      1.00000
      9       3.9860     -0.00000
     10       4.3047     -0.00000
     11       4.6951     -0.00000
     12       6.7575     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1439      1.00000
      2      -2.0665      1.00000
      3      -0.8865      1.00000
      4      -0.8426      1.00000
      5       0.5775      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8572      1.00000
      9       3.9860     -0.00000
     10       4.3047     -0.00000
     11       4.6951     -0.00000
     12       6.7575     -0.00000
 Fermi energy:         2.6684369941

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3293      1.00000
      2     -10.0224      1.00000
      3      -7.9869      1.00000
      4      -5.2339      1.00000
      5      -1.9032      1.00000
      6       2.0404      1.00004
      7       4.5136     -0.00000
      8       6.5204     -0.00000
      9       6.7058     -0.00000
     10      10.8428      0.00000
     11      10.8468      0.00000
     12      15.5823      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0812      1.00000
      2      -9.7740      1.00000
      3      -7.7366      1.00000
      4      -4.9789      1.00000
      5      -1.6530      1.00000
      6       2.2865      1.01075
      7       4.7248     -0.00000
      8       6.7267     -0.00000
      9       6.9067     -0.00000
     10      10.9756      0.00000
     11      11.0275      0.00000
     12      12.3548      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0812      1.00000
      2      -9.7740      1.00000
      3      -7.7366      1.00000
      4      -4.9789      1.00000
      5      -1.6530      1.00000
      6       2.2865      1.01075
      7       4.7248     -0.00000
      8       6.7267     -0.00000
      9       6.9067     -0.00000
     10      10.9756      0.00000
     11      11.0275      0.00000
     12      12.3548      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0812      1.00000
      2      -9.7740      1.00000
      3      -7.7366      1.00000
      4      -4.9789      1.00000
      5      -1.6530      1.00000
      6       2.2865      1.01075
      7       4.7248     -0.00000
      8       6.7267     -0.00000
      9       6.9067     -0.00000
     10      10.9756      0.00000
     11      11.0275      0.00000
     12      12.3548      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3367      1.00000
      2      -9.0283      1.00000
      3      -6.9855      1.00000
      4      -4.2164      1.00000
      5      -0.9066      1.00000
      6       2.9903     -0.02243
      7       5.3396     -0.00000
      8       7.2789     -0.00000
      9       7.4497     -0.00000
     10       8.6147      0.00000
     11       9.4642      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3367      1.00000
      2      -9.0283      1.00000
      3      -6.9855      1.00000
      4      -4.2164      1.00000
      5      -0.9066      1.00000
      6       2.9903     -0.02243
      7       5.3396     -0.00000
      8       7.2789     -0.00000
      9       7.4497     -0.00000
     10       8.6147      0.00000
     11       9.4642      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3367      1.00000
      2      -9.0283      1.00000
      3      -6.9855      1.00000
      4      -4.2164      1.00000
      5      -0.9066      1.00000
      6       2.9903     -0.02243
      7       5.3396     -0.00000
      8       7.2789     -0.00000
      9       7.4497     -0.00000
     10       8.6147      0.00000
     11       9.4642      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0940      1.00000
      2      -7.7837      1.00000
      3      -5.7321      1.00000
      4      -2.9535      1.00000
      5       0.3133      1.00000
      6       3.8556     -0.00000
      7       4.7996     -0.00000
      8       5.8492     -0.00000
      9       6.4614     -0.00000
     10       7.6422     -0.00000
     11       8.3859      0.00000
     12       8.6542      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0940      1.00000
      2      -7.7837      1.00000
      3      -5.7321      1.00000
      4      -2.9535      1.00000
      5       0.3133      1.00000
      6       3.8556     -0.00000
      7       4.7996     -0.00000
      8       5.8492     -0.00000
      9       6.4614     -0.00000
     10       7.6422     -0.00000
     11       8.3859      0.00000
     12       8.6542      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0940      1.00000
      2      -7.7837      1.00000
      3      -5.7321      1.00000
      4      -2.9535      1.00000
      5       0.3133      1.00000
      6       3.8556     -0.00000
      7       4.7996     -0.00000
      8       5.8492     -0.00000
      9       6.4614     -0.00000
     10       7.6422     -0.00000
     11       8.3859      0.00000
     12       8.6542      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3489      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2437      1.00000
      5       0.8074      1.00000
      6       1.9890      1.00001
      7       2.5450      0.92455
      8       4.2788     -0.00000
      9       5.7658     -0.00000
     10       6.8299     -0.00000
     11       7.8925     -0.00000
     12       9.4648      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3489      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2437      1.00000
      5       0.8074      1.00000
      6       1.9890      1.00001
      7       2.5450      0.92455
      8       4.2788     -0.00000
      9       5.7658     -0.00000
     10       6.8299     -0.00000
     11       7.8925     -0.00000
     12       9.5523      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3489      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2437      1.00000
      5       0.8074      1.00000
      6       1.9890      1.00001
      7       2.5450      0.92455
      8       4.2788     -0.00000
      9       5.7658     -0.00000
     10       6.8299     -0.00000
     11       7.8925     -0.00000
     12       9.4726      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0952      1.00000
      2      -3.7918      1.00000
      3      -2.3503      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9227      1.00000
      7       1.5148      1.00000
      8       3.8727     -0.00000
      9       4.2826     -0.00000
     10       6.7582     -0.00000
     11       7.6695     -0.00000
     12       9.8303      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0952      1.00000
      2      -3.7918      1.00000
      3      -2.3503      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9227      1.00000
      7       1.5148      1.00000
      8       3.8727     -0.00000
      9       4.2826     -0.00000
     10       6.7582     -0.00000
     11       7.6695     -0.00000
     12       9.8303      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0952      1.00000
      2      -3.7918      1.00000
      3      -2.3503      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9227      1.00000
      7       1.5148      1.00000
      8       3.8727     -0.00000
      9       4.2826     -0.00000
     10       6.7582     -0.00000
     11       7.6695     -0.00000
     12       9.8303      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5849      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4702      1.00000
      5      -1.1546      1.00000
      6       2.7619      0.14575
      7       5.1400     -0.00000
      8       7.1284     -0.00000
      9       7.2903     -0.00000
     10      10.4524      0.00000
     11      10.4739      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5849      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4702      1.00000
      5      -1.1546      1.00000
      6       2.7619      0.14575
      7       5.1400     -0.00000
      8       7.1284     -0.00000
      9       7.2903     -0.00000
     10      10.4524      0.00000
     11      10.4739      0.00000
     12      11.1813      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5849      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4702      1.00000
      5      -1.1546      1.00000
      6       2.7619      0.14575
      7       5.1400     -0.00000
      8       7.1284     -0.00000
      9       7.2903     -0.00000
     10      10.4524      0.00000
     11      10.4739      0.00000
     12      11.1856      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4572      1.00000
      5      -0.1676      1.00000
      6       3.6398     -0.00000
      7       5.8510     -0.00000
      8       6.7104     -0.00000
      9       7.7273     -0.00000
     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1371      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4572      1.00000
      5      -0.1676      1.00000
      6       3.6398     -0.00000
      7       5.8510     -0.00000
      8       6.7104     -0.00000
      9       7.7273     -0.00000
     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1379      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4572      1.00000
      5      -0.1676      1.00000
      6       3.6398     -0.00000
      7       5.8510     -0.00000
      8       6.7104     -0.00000
      9       7.7273     -0.00000
     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1375      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4572      1.00000
      5      -0.1676      1.00000
      6       3.6398     -0.00000
      7       5.8510     -0.00000
      8       6.7104     -0.00000
      9       7.7273     -0.00000
     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1371      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4572      1.00000
      5      -0.1676      1.00000
      6       3.6398     -0.00000
      7       5.8510     -0.00000
      8       6.7104     -0.00000
      9       7.7273     -0.00000
     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1368      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5915      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4572      1.00000
      5      -0.1676      1.00000
      6       3.6398     -0.00000
      7       5.8510     -0.00000
      8       6.7104     -0.00000
      9       7.7273     -0.00000
     10       7.9475     -0.00000
     11       8.2566      0.00000
     12       9.1372      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
      7       4.1499     -0.00000
      8       5.1894     -0.00000
      9       6.0555     -0.00000
     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
      7       4.1499     -0.00000
      8       5.1894     -0.00000
      9       6.0555     -0.00000
     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
      7       4.1499     -0.00000
      8       5.1894     -0.00000
      9       6.0555     -0.00000
     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
      7       4.1499     -0.00000
      8       5.1894     -0.00000
      9       6.0555     -0.00000
     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
      7       4.1499     -0.00000
      8       5.1894     -0.00000
      9       6.0555     -0.00000
     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0982      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9572      1.00000
      5       1.2184      1.00000
      6       2.8970     -0.03474
      7       4.1499     -0.00000
      8       5.1894     -0.00000
      9       6.0555     -0.00000
     10       7.2174     -0.00000
     11       7.8594     -0.00000
     12       8.4613      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2811      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0991      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7206      1.00000
      5      -0.0479      1.00000
      6       1.0136      1.00000
      7       2.8363     -0.00064
      8       3.3967     -0.00000
      9       5.3879     -0.00000
     10       6.6592     -0.00000
     11       7.3488     -0.00000
     12       8.2812      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5615      1.00000
      3      -2.3675      1.00000
      4      -2.2784      1.00000
      5      -0.5659      1.00000
      6       0.2731      1.00000
      7       2.4935      1.00607
      8       2.8776     -0.02997
      9       5.3693     -0.00000
     10       5.8577     -0.00000
     11       6.9935     -0.00000
     12       8.1142     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5615      1.00000
      3      -2.3675      1.00000
      4      -2.2784      1.00000
      5      -0.5659      1.00000
      6       0.2731      1.00000
      7       2.4935      1.00607
      8       2.8776     -0.02997
      9       5.3693     -0.00000
     10       5.8577     -0.00000
     11       6.9935     -0.00000
     12       8.1142     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5615      1.00000
      3      -2.3675      1.00000
      4      -2.2784      1.00000
      5      -0.5659      1.00000
      6       0.2731      1.00000
      7       2.4935      1.00607
      8       2.8776     -0.02997
      9       5.3693     -0.00000
     10       5.8577     -0.00000
     11       6.9935     -0.00000
     12       8.1142     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3479      1.00000
      2      -7.0367      1.00000
      3      -4.9812      1.00000
      4      -2.2033      1.00000
      5       1.0309      1.00000
      6       4.3928     -0.00000
      7       5.1144     -0.00000
      8       5.6475     -0.00000
      9       6.3909     -0.00000
     10       6.5621     -0.00000
     11       7.1238     -0.00000
     12       8.0104     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3479      1.00000
      2      -7.0367      1.00000
      3      -4.9812      1.00000
      4      -2.2033      1.00000
      5       1.0309      1.00000
      6       4.3928     -0.00000
      7       5.1144     -0.00000
      8       5.6475     -0.00000
      9       6.3909     -0.00000
     10       6.5621     -0.00000
     11       7.1238     -0.00000
     12       8.0104     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3479      1.00000
      2      -7.0367      1.00000
      3      -4.9812      1.00000
      4      -2.2033      1.00000
      5       1.0309      1.00000
      6       4.3928     -0.00000
      7       5.1144     -0.00000
      8       5.6475     -0.00000
      9       6.3909     -0.00000
     10       6.5621     -0.00000
     11       7.1238     -0.00000
     12       8.0104     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6016      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5198      1.00000
      5       1.5159      1.00000
      6       2.6404      0.61187
      7       3.2127     -0.00039
      8       4.2621     -0.00000
      9       4.8025     -0.00000
     10       5.5781     -0.00000
     11       6.6264     -0.00000
     12       7.3628     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3486      1.00000
      2      -3.0505      1.00000
      3      -1.6130      1.00000
      4      -1.1105      1.00000
      5      -0.2628      1.00000
      6       1.6170      1.00000
      7       2.1351      1.00055
      8       3.5654     -0.00000
      9       4.4644     -0.00000
     10       5.0816     -0.00000
     11       5.4899     -0.00000
     12       7.0964     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6007      1.00000
      2      -3.2986      1.00000
      3      -1.2767      1.00000
      4       0.6808      1.00000
      5       0.7690      1.00000
      6       1.3380      1.00000
      7       2.1561      1.00089
      8       2.5869      0.81109
      9       4.0060     -0.00000
     10       4.7280     -0.00000
     11       4.9226     -0.00000
     12       6.8461     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6007      1.00000
      2      -3.2986      1.00000
      3      -1.2767      1.00000
      4       0.6808      1.00000
      5       0.7690      1.00000
      6       1.3380      1.00000
      7       2.1561      1.00089
      8       2.5869      0.81108
      9       4.0060     -0.00000
     10       4.7280     -0.00000
     11       4.9226     -0.00000
     12       6.8457     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6007      1.00000
      2      -3.2986      1.00000
      3      -1.2767      1.00000
      4       0.6808      1.00000
      5       0.7690      1.00000
      6       1.3380      1.00000
      7       2.1561      1.00089
      8       2.5869      0.81108
      9       4.0060     -0.00000
     10       4.7280     -0.00000
     11       4.9226     -0.00000
     12       6.8458     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1439      1.00000
      2      -2.0665      1.00000
      3      -0.8865      1.00000
      4      -0.8426      1.00000
      5       0.5775      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8572      1.00000
      9       3.9860     -0.00000
     10       4.3047     -0.00000
     11       4.6951     -0.00000
     12       6.7575     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1439      1.00000
      2      -2.0665      1.00000
      3      -0.8865      1.00000
      4      -0.8426      1.00000
      5       0.5775      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8572      1.00000
      9       3.9860     -0.00000
     10       4.3047     -0.00000
     11       4.6951     -0.00000
     12       6.7575     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1439      1.00000
      2      -2.0665      1.00000
      3      -0.8865      1.00000
      4      -0.8426      1.00000
      5       0.5775      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8572      1.00000
      9       3.9860     -0.00000
     10       4.3047     -0.00000
     11       4.6951     -0.00000
     12       6.7575     -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
117.863 -62.937  -0.000  -0.329   0.000   0.000   0.015  -0.000
-62.937  33.608   0.000   0.166  -0.000  -0.000  -0.007   0.000
 -0.000   0.000   2.089  -0.000  -0.000  -0.324   0.000   0.000
 -0.329   0.166  -0.000   1.638   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.7180: real time    100.0797
    FORNL :  cpu time      0.1982: real time      0.1995
    FORCOR:  cpu time      1.2021: real time      1.2048
    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
 -----------------------------------------------------------------------------------------------
   -.118E-05 0.672E-06 0.155E+03   0.515E-13 0.277E-13 -.154E+03   0.135E-05 -.103E-05 -.917E+00
   0.211E-05 -.461E-06 0.509E+02   -.135E-12 -.807E-13 -.514E+02   -.248E-05 0.379E-06 0.463E+00
   0.529E-06 0.137E-05 -.511E+02   0.135E-12 0.803E-13 0.516E+02   -.990E-06 -.133E-05 -.457E+00
   0.251E-05 0.256E-06 -.155E+03   -.477E-13 -.280E-13 0.154E+03   -.301E-05 -.220E-06 0.877E+00
 -----------------------------------------------------------------------------------------------
   0.242E-05 0.904E-06 0.626E-02   0.416E-14 -.674E-15 0.000E+00   -.513E-05 -.220E-05 -.342E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.020404
      1.42873      0.82488      2.33966        -0.000002     -0.000001      0.002392
      2.85746      1.64976      4.69007        -0.000000      0.000000      0.010830
      0.00000      0.00000      7.03667         0.000001      0.000001      0.007182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001     -0.029994


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92957088 eV

  energy  without entropy=      -10.92785585  energy(sigma->0) =      -10.92899921
 
 d Force = 0.1386101E-04[ 0.108E-04, 0.170E-04]  d Energy = 0.1180040E-04 0.206E-05
 d Force = 0.2852744E-01[ 0.285E-01, 0.285E-01]  d Ewald  = 0.2852744E-01 0.983E-10


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


    POTLOK:  cpu time      1.2036: real time      1.2063


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.842E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8604
 eigenvalue spectrum of G is  0.8604


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


    WAVPRE:  cpu time      0.0036: real time      0.0531
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0317: real time      0.0318
    POTLOK:  cpu time      1.2036: real time      1.2063
    EDDIAG:  cpu time    136.0532: real time    136.5734
    CHARGE:  cpu time      0.1031: real time      0.1036
 writing wavefunctions
     LOOP+:  cpu time    788.3890: real time    791.6564


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


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7919: real time      0.7934
    TRIAL :  cpu time    135.6164: real time    136.1411
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.9262: real time    137.5116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5509800E-04  (-0.1477917E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0025480 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.86951927
  -Hartree energ DENC   =      -502.60735412
  -exchange      EXHF   =        26.45393770
  -V(xc)+E(xc)   XCENC  =       -66.90538767
  PAW double counting   =     82739.81713973   -82659.05489155
  entropy T*S    EENTRO =        -0.00172041
  eigenvalues    EBANDS =       -34.41018888
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92951051 eV

  energy without entropy =      -10.92779009  energy(sigma->0) =      -10.92893703
  exchange ACFDT corr.  =        -0.00312990  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7915: real time      0.7930
    TRIAL :  cpu time    136.4956: real time    137.0255
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.8021: real time    138.3352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5475504E-04  (-0.7804929E-05)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0025440 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.86951927
  -Hartree energ DENC   =      -502.48089698
  -exchange      EXHF   =        26.45331011
  -V(xc)+E(xc)   XCENC  =       -66.90561101
  PAW double counting   =     82743.42046943   -82662.65819579
  entropy T*S    EENTRO =        -0.00172194
  eigenvalues    EBANDS =       -34.53587303
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956526 eV

  energy without entropy =      -10.92784333  energy(sigma->0) =      -10.92899128
  exchange ACFDT corr.  =        -0.00313030  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7932: real time      0.7947
    TRIAL :  cpu time    135.4647: real time    135.9905
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    136.7723: real time    137.3014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6103835E-06  (-0.3485143E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0025409 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.86951927
  -Hartree energ DENC   =      -502.39798853
  -exchange      EXHF   =        26.45286436
  -V(xc)+E(xc)   XCENC  =       -66.90577092
  PAW double counting   =     82749.20673015   -82668.44442997
  entropy T*S    EENTRO =        -0.00172161
  eigenvalues    EBANDS =       -34.61820023
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956465 eV

  energy without entropy =      -10.92784304  energy(sigma->0) =      -10.92899078
  exchange ACFDT corr.  =        -0.00313051  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4099: real time      0.4112
    SETDIJ:  cpu time      0.7908: real time      0.7923
    TRIAL :  cpu time    135.7890: real time    136.3166
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    137.0949: real time    137.6257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385261E-04  (-0.7366481E-05)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0025381 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.86951927
  -Hartree energ DENC   =      -502.40457331
  -exchange      EXHF   =        26.45281886
  -V(xc)+E(xc)   XCENC  =       -66.90579228
  PAW double counting   =     82756.50687994   -82675.74457905
  entropy T*S    EENTRO =        -0.00172083
  eigenvalues    EBANDS =       -34.61156348
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92957850 eV

  energy without entropy =      -10.92785767  energy(sigma->0) =      -10.92900489
  exchange ACFDT corr.  =        -0.00313027  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      0.7946: real time      0.7960
    TRIAL :  cpu time    135.9385: real time    136.4507
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time    135.8032: real time    136.3105
    CHARGE:  cpu time      0.1028: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    273.0514: real time    274.0741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4041572E-05  (-0.9682239E-05)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0025355 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.86951927
  -Hartree energ DENC   =      -502.44861864
  -exchange      EXHF   =        26.45308101
  -V(xc)+E(xc)   XCENC  =       -66.90574557
  PAW double counting   =     82764.42148182   -82683.65920178
  entropy T*S    EENTRO =        -0.00172073
  eigenvalues    EBANDS =       -34.56769661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958255 eV

  energy without entropy =      -10.92786182  energy(sigma->0) =      -10.92900897
  exchange ACFDT corr.  =        -0.00313016  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9407


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3892       2 -70.4216       3 -70.4091       4 -70.3688
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7833     alpha+bet : -8.1680

 Fermi energy:         2.6683044005

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3258      1.00000
      2     -10.0215      1.00000
      3      -7.9857      1.00000
      4      -5.2334      1.00000
      5      -1.9023      1.00000
      6       2.0401      1.00004
      7       4.5127     -0.00000
      8       6.5193     -0.00000
      9       6.7057     -0.00000
     10      10.8422      0.00000
     11      10.8470      0.00000
     12      15.5873      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0777      1.00000
      2      -9.7730      1.00000
      3      -7.7354      1.00000
      4      -4.9784      1.00000
      5      -1.6521      1.00000
      6       2.2863      1.01062
      7       4.7239     -0.00000
      8       6.7256     -0.00000
      9       6.9067     -0.00000
     10      10.9752      0.00000
     11      11.0277      0.00000
     12      12.3583      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0777      1.00000
      2      -9.7730      1.00000
      3      -7.7354      1.00000
      4      -4.9784      1.00000
      5      -1.6521      1.00000
      6       2.2863      1.01062
      7       4.7239     -0.00000
      8       6.7256     -0.00000
      9       6.9067     -0.00000
     10      10.9752      0.00000
     11      11.0277      0.00000
     12      12.3583      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0777      1.00000
      2      -9.7730      1.00000
      3      -7.7354      1.00000
      4      -4.9784      1.00000
      5      -1.6521      1.00000
      6       2.2863      1.01062
      7       4.7239     -0.00000
      8       6.7256     -0.00000
      9       6.9067     -0.00000
     10      10.9752      0.00000
     11      11.0277      0.00000
     12      12.3583      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3331      1.00000
      2      -9.0274      1.00000
      3      -6.9843      1.00000
      4      -4.2158      1.00000
      5      -0.9057      1.00000
      6       2.9901     -0.02259
      7       5.3388     -0.00000
      8       7.2783     -0.00000
      9       7.4496     -0.00000
     10       8.6178      0.00000
     11       9.4651      0.00000
     12      11.1687      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3331      1.00000
      2      -9.0274      1.00000
      3      -6.9843      1.00000
      4      -4.2158      1.00000
      5      -0.9057      1.00000
      6       2.9901     -0.02259
      7       5.3388     -0.00000
      8       7.2783     -0.00000
      9       7.4496     -0.00000
     10       8.6178      0.00000
     11       9.4651      0.00000
     12      11.1687      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3331      1.00000
      2      -9.0274      1.00000
      3      -6.9843      1.00000
      4      -4.2158      1.00000
      5      -0.9057      1.00000
      6       2.9901     -0.02259
      7       5.3388     -0.00000
      8       7.2783     -0.00000
      9       7.4496     -0.00000
     10       8.6178      0.00000
     11       9.4651      0.00000
     12      11.1687      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0905      1.00000
      2      -7.7828      1.00000
      3      -5.7309      1.00000
      4      -2.9529      1.00000
      5       0.3142      1.00000
      6       3.8566     -0.00000
      7       4.8015     -0.00000
      8       5.8502     -0.00000
      9       6.4608     -0.00000
     10       7.6434     -0.00000
     11       8.3851      0.00000
     12       8.6541      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0905      1.00000
      2      -7.7828      1.00000
      3      -5.7309      1.00000
      4      -2.9529      1.00000
      5       0.3142      1.00000
      6       3.8566     -0.00000
      7       4.8015     -0.00000
      8       5.8502     -0.00000
      9       6.4608     -0.00000
     10       7.6434     -0.00000
     11       8.3851      0.00000
     12       8.6541      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0905      1.00000
      2      -7.7828      1.00000
      3      -5.7309      1.00000
      4      -2.9529      1.00000
      5       0.3142      1.00000
      6       3.8566     -0.00000
      7       4.8015     -0.00000
      8       5.8502     -0.00000
      9       6.4608     -0.00000
     10       7.6434     -0.00000
     11       8.3851      0.00000
     12       8.6541      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3454      1.00000
      2      -6.0358      1.00000
      3      -3.9760      1.00000
      4      -1.2430      1.00000
      5       0.8106      1.00000
      6       1.9901      1.00001
      7       2.5458      0.92490
      8       4.2802     -0.00000
      9       5.7658     -0.00000
     10       6.8306     -0.00000
     11       7.8918     -0.00000
     12       9.5303      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3454      1.00000
      2      -6.0358      1.00000
      3      -3.9760      1.00000
      4      -1.2430      1.00000
      5       0.8106      1.00000
      6       1.9901      1.00001
      7       2.5458      0.92490
      8       4.2802     -0.00000
      9       5.7658     -0.00000
     10       6.8306     -0.00000
     11       7.8918     -0.00000
     12       9.5536      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3454      1.00000
      2      -6.0358      1.00000
      3      -3.9760      1.00000
      4      -1.2430      1.00000
      5       0.8106      1.00000
      6       1.9901      1.00001
      7       2.5458      0.92490
      8       4.2802     -0.00000
      9       5.7658     -0.00000
     10       6.8306     -0.00000
     11       7.8918     -0.00000
     12       9.8252      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0917      1.00000
      2      -3.7908      1.00000
      3      -2.3468      1.00000
      4      -1.8295      1.00000
      5      -0.9889      1.00000
      6       0.9236      1.00000
      7       1.5157      1.00000
      8       3.8733     -0.00000
      9       4.2835     -0.00000
     10       6.7590     -0.00000
     11       7.6696     -0.00000
     12       9.8338      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0917      1.00000
      2      -3.7908      1.00000
      3      -2.3468      1.00000
      4      -1.8295      1.00000
      5      -0.9889      1.00000
      6       0.9236      1.00000
      7       1.5157      1.00000
      8       3.8733     -0.00000
      9       4.2835     -0.00000
     10       6.7590     -0.00000
     11       7.6696     -0.00000
     12       9.8338      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0917      1.00000
      2      -3.7908      1.00000
      3      -2.3468      1.00000
      4      -1.8295      1.00000
      5      -0.9889      1.00000
      6       0.9236      1.00000
      7       1.5157      1.00000
      8       3.8733     -0.00000
      9       4.2835     -0.00000
     10       6.7590     -0.00000
     11       7.6696     -0.00000
     12       9.8338      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5814      1.00000
      2      -9.2760      1.00000
      3      -7.2348      1.00000
      4      -4.4696      1.00000
      5      -1.1537      1.00000
      6       2.7616      0.14785
      7       5.1392     -0.00000
      8       7.1274     -0.00000
      9       7.2903     -0.00000
     10      10.4553      0.00000
     11      10.4774      0.00000
     12      11.1815      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5814      1.00000
      2      -9.2760      1.00000
      3      -7.2348      1.00000
      4      -4.4696      1.00000
      5      -1.1537      1.00000
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      8       7.1274     -0.00000
      9       7.2903     -0.00000
     10      10.4553      0.00000
     11      10.4773      0.00000
     12      11.2468      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5814      1.00000
      2      -9.2760      1.00000
      3      -7.2348      1.00000
      4      -4.4696      1.00000
      5      -1.1537      1.00000
      6       2.7616      0.14785
      7       5.1392     -0.00000
      8       7.1274     -0.00000
      9       7.2903     -0.00000
     10      10.4553      0.00000
     11      10.4774      0.00000
     12      11.1866      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1406      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
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      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1406      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1406      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1406      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1406      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1406      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
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      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
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      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
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      6       1.0144      1.00000
      7       2.8374     -0.00105
      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2817      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
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      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2817      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
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      5      -0.0469      1.00000
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      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2817      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
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      5      -0.0469      1.00000
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      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2817      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
      6       1.0144      1.00000
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      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2817      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
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      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2817      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5579      1.00000
      3      -2.3661      1.00000
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      5      -0.5646      1.00000
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      8       2.8787     -0.02981
      9       5.3702     -0.00000
     10       5.8586     -0.00000
     11       6.9964     -0.00000
     12       8.1146     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5579      1.00000
      3      -2.3661      1.00000
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      5      -0.5646      1.00000
      6       0.2743      1.00000
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      8       2.8787     -0.02981
      9       5.3702     -0.00000
     10       5.8586     -0.00000
     11       6.9964     -0.00000
     12       8.1146     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5579      1.00000
      3      -2.3661      1.00000
      4      -2.2777      1.00000
      5      -0.5646      1.00000
      6       0.2743      1.00000
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      8       2.8787     -0.02981
      9       5.3702     -0.00000
     10       5.8586     -0.00000
     11       6.9964     -0.00000
     12       8.1146     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3444      1.00000
      2      -7.0358      1.00000
      3      -4.9799      1.00000
      4      -2.2027      1.00000
      5       1.0319      1.00000
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      8       5.6496     -0.00000
      9       6.3915     -0.00000
     10       6.5633     -0.00000
     11       7.1233     -0.00000
     12       8.0120     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3444      1.00000
      2      -7.0358      1.00000
      3      -4.9799      1.00000
      4      -2.2027      1.00000
      5       1.0319      1.00000
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      8       5.6496     -0.00000
      9       6.3915     -0.00000
     10       6.5633     -0.00000
     11       7.1233     -0.00000
     12       8.0120     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3444      1.00000
      2      -7.0358      1.00000
      3      -4.9799      1.00000
      4      -2.2027      1.00000
      5       1.0319      1.00000
      6       4.3941     -0.00000
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      8       5.6496     -0.00000
      9       6.3915     -0.00000
     10       6.5633     -0.00000
     11       7.1233     -0.00000
     12       8.0120     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61100
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61100
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      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61100
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61100
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61100
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61100
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5972      1.00000
      2      -3.2976      1.00000
      3      -1.2753      1.00000
      4       0.6837      1.00000
      5       0.7726      1.00000
      6       1.3397      1.00000
      7       2.1566      1.00090
      8       2.5878      0.81128
      9       4.0073     -0.00000
     10       4.7283     -0.00000
     11       4.9242     -0.00000
     12       6.8459     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5972      1.00000
      2      -3.2976      1.00000
      3      -1.2753      1.00000
      4       0.6837      1.00000
      5       0.7726      1.00000
      6       1.3397      1.00000
      7       2.1566      1.00090
      8       2.5878      0.81128
      9       4.0073     -0.00000
     10       4.7283     -0.00000
     11       4.9242     -0.00000
     12       6.8462     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5972      1.00000
      2      -3.2976      1.00000
      3      -1.2753      1.00000
      4       0.6837      1.00000
      5       0.7726      1.00000
      6       1.3397      1.00000
      7       2.1566      1.00090
      8       2.5878      0.81127
      9       4.0073     -0.00000
     10       4.7283     -0.00000
     11       4.9242     -0.00000
     12       6.8467     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1404      1.00000
      2      -2.0629      1.00000
      3      -0.8852      1.00000
      4      -0.8418      1.00000
      5       0.5809      1.00000
      6       0.7582      1.00000
      7       1.6335      1.00000
      8       1.8580      1.00000
      9       3.9869     -0.00000
     10       4.3048     -0.00000
     11       4.6964     -0.00000
     12       6.7581     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1404      1.00000
      2      -2.0629      1.00000
      3      -0.8852      1.00000
      4      -0.8418      1.00000
      5       0.5809      1.00000
      6       0.7582      1.00000
      7       1.6335      1.00000
      8       1.8580      1.00000
      9       3.9869     -0.00000
     10       4.3048     -0.00000
     11       4.6964     -0.00000
     12       6.7581     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1404      1.00000
      2      -2.0629      1.00000
      3      -0.8852      1.00000
      4      -0.8418      1.00000
      5       0.5809      1.00000
      6       0.7582      1.00000
      7       1.6335      1.00000
      8       1.8580      1.00000
      9       3.9869     -0.00000
     10       4.3048     -0.00000
     11       4.6964     -0.00000
     12       6.7581     -0.00000
 Fermi energy:         2.6683044005

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3258      1.00000
      2     -10.0215      1.00000
      3      -7.9857      1.00000
      4      -5.2334      1.00000
      5      -1.9023      1.00000
      6       2.0401      1.00004
      7       4.5127     -0.00000
      8       6.5193     -0.00000
      9       6.7057     -0.00000
     10      10.8422      0.00000
     11      10.8470      0.00000
     12      15.5859      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0777      1.00000
      2      -9.7730      1.00000
      3      -7.7354      1.00000
      4      -4.9784      1.00000
      5      -1.6521      1.00000
      6       2.2863      1.01062
      7       4.7239     -0.00000
      8       6.7256     -0.00000
      9       6.9067     -0.00000
     10      10.9752      0.00000
     11      11.0277      0.00000
     12      12.3583      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0777      1.00000
      2      -9.7730      1.00000
      3      -7.7354      1.00000
      4      -4.9784      1.00000
      5      -1.6521      1.00000
      6       2.2863      1.01062
      7       4.7239     -0.00000
      8       6.7256     -0.00000
      9       6.9067     -0.00000
     10      10.9752      0.00000
     11      11.0277      0.00000
     12      12.3583      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0777      1.00000
      2      -9.7730      1.00000
      3      -7.7354      1.00000
      4      -4.9784      1.00000
      5      -1.6521      1.00000
      6       2.2863      1.01062
      7       4.7239     -0.00000
      8       6.7256     -0.00000
      9       6.9067     -0.00000
     10      10.9752      0.00000
     11      11.0277      0.00000
     12      12.3583      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3331      1.00000
      2      -9.0274      1.00000
      3      -6.9843      1.00000
      4      -4.2158      1.00000
      5      -0.9057      1.00000
      6       2.9901     -0.02259
      7       5.3388     -0.00000
      8       7.2783     -0.00000
      9       7.4496     -0.00000
     10       8.6178      0.00000
     11       9.4651      0.00000
     12      11.1687      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3331      1.00000
      2      -9.0274      1.00000
      3      -6.9843      1.00000
      4      -4.2158      1.00000
      5      -0.9057      1.00000
      6       2.9901     -0.02259
      7       5.3388     -0.00000
      8       7.2783     -0.00000
      9       7.4496     -0.00000
     10       8.6178      0.00000
     11       9.4651      0.00000
     12      11.1687      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3331      1.00000
      2      -9.0274      1.00000
      3      -6.9843      1.00000
      4      -4.2158      1.00000
      5      -0.9057      1.00000
      6       2.9901     -0.02259
      7       5.3388     -0.00000
      8       7.2783     -0.00000
      9       7.4496     -0.00000
     10       8.6178      0.00000
     11       9.4651      0.00000
     12      11.1687      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0905      1.00000
      2      -7.7828      1.00000
      3      -5.7309      1.00000
      4      -2.9529      1.00000
      5       0.3142      1.00000
      6       3.8566     -0.00000
      7       4.8015     -0.00000
      8       5.8502     -0.00000
      9       6.4608     -0.00000
     10       7.6434     -0.00000
     11       8.3851      0.00000
     12       8.6541      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0905      1.00000
      2      -7.7828      1.00000
      3      -5.7309      1.00000
      4      -2.9529      1.00000
      5       0.3142      1.00000
      6       3.8566     -0.00000
      7       4.8015     -0.00000
      8       5.8502     -0.00000
      9       6.4608     -0.00000
     10       7.6434     -0.00000
     11       8.3851      0.00000
     12       8.6541      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0905      1.00000
      2      -7.7828      1.00000
      3      -5.7309      1.00000
      4      -2.9529      1.00000
      5       0.3142      1.00000
      6       3.8566     -0.00000
      7       4.8015     -0.00000
      8       5.8502     -0.00000
      9       6.4608     -0.00000
     10       7.6434     -0.00000
     11       8.3851      0.00000
     12       8.6541      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3454      1.00000
      2      -6.0358      1.00000
      3      -3.9760      1.00000
      4      -1.2430      1.00000
      5       0.8106      1.00000
      6       1.9901      1.00001
      7       2.5458      0.92490
      8       4.2802     -0.00000
      9       5.7658     -0.00000
     10       6.8306     -0.00000
     11       7.8918     -0.00000
     12       9.4632      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3454      1.00000
      2      -6.0358      1.00000
      3      -3.9760      1.00000
      4      -1.2430      1.00000
      5       0.8106      1.00000
      6       1.9901      1.00001
      7       2.5458      0.92490
      8       4.2802     -0.00000
      9       5.7658     -0.00000
     10       6.8306     -0.00000
     11       7.8918     -0.00000
     12       9.5312      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3454      1.00000
      2      -6.0358      1.00000
      3      -3.9760      1.00000
      4      -1.2430      1.00000
      5       0.8106      1.00000
      6       1.9901      1.00001
      7       2.5458      0.92490
      8       4.2802     -0.00000
      9       5.7658     -0.00000
     10       6.8306     -0.00000
     11       7.8918     -0.00000
     12       9.4690      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0917      1.00000
      2      -3.7908      1.00000
      3      -2.3468      1.00000
      4      -1.8295      1.00000
      5      -0.9889      1.00000
      6       0.9236      1.00000
      7       1.5157      1.00000
      8       3.8733     -0.00000
      9       4.2835     -0.00000
     10       6.7590     -0.00000
     11       7.6696     -0.00000
     12       9.8338      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0917      1.00000
      2      -3.7908      1.00000
      3      -2.3468      1.00000
      4      -1.8295      1.00000
      5      -0.9889      1.00000
      6       0.9236      1.00000
      7       1.5157      1.00000
      8       3.8733     -0.00000
      9       4.2835     -0.00000
     10       6.7590     -0.00000
     11       7.6696     -0.00000
     12       9.8338      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0917      1.00000
      2      -3.7908      1.00000
      3      -2.3468      1.00000
      4      -1.8295      1.00000
      5      -0.9889      1.00000
      6       0.9236      1.00000
      7       1.5157      1.00000
      8       3.8733     -0.00000
      9       4.2835     -0.00000
     10       6.7590     -0.00000
     11       7.6696     -0.00000
     12       9.8338      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5814      1.00000
      2      -9.2760      1.00000
      3      -7.2348      1.00000
      4      -4.4696      1.00000
      5      -1.1537      1.00000
      6       2.7616      0.14786
      7       5.1392     -0.00000
      8       7.1274     -0.00000
      9       7.2903     -0.00000
     10      10.4553      0.00000
     11      10.4774      0.00000
     12      11.1825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5814      1.00000
      2      -9.2760      1.00000
      3      -7.2348      1.00000
      4      -4.4696      1.00000
      5      -1.1537      1.00000
      6       2.7616      0.14786
      7       5.1392     -0.00000
      8       7.1274     -0.00000
      9       7.2903     -0.00000
     10      10.4553      0.00000
     11      10.4774      0.00000
     12      11.1816      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5814      1.00000
      2      -9.2760      1.00000
      3      -7.2348      1.00000
      4      -4.4696      1.00000
      5      -1.1537      1.00000
      6       2.7616      0.14786
      7       5.1392     -0.00000
      8       7.1274     -0.00000
      9       7.2903     -0.00000
     10      10.4553      0.00000
     11      10.4774      0.00000
     12      11.1860      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1397      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1406      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1400      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1398      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1394      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5880      1.00000
      2      -8.2811      1.00000
      3      -6.2328      1.00000
      4      -3.4566      1.00000
      5      -0.1667      1.00000
      6       3.6397     -0.00000
      7       5.8507     -0.00000
      8       6.7128     -0.00000
      9       7.7282     -0.00000
     10       7.9474     -0.00000
     11       8.2568      0.00000
     12       9.1399      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0947      1.00000
      2      -6.7857      1.00000
      3      -4.7283      1.00000
      4      -1.9566      1.00000
      5       1.2196      1.00000
      6       2.9002     -0.03477
      7       4.1507     -0.00000
      8       5.1896     -0.00000
      9       6.0569     -0.00000
     10       7.2171     -0.00000
     11       7.8619     -0.00000
     12       8.4621      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
      6       1.0144      1.00000
      7       2.8374     -0.00105
      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2816      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
      6       1.0144      1.00000
      7       2.8374     -0.00105
      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2816      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
      6       1.0144      1.00000
      7       2.8374     -0.00105
      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2816      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
      6       1.0144      1.00000
      7       2.8374     -0.00105
      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2816      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
      6       1.0144      1.00000
      7       2.8374     -0.00105
      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2816      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0956      1.00000
      2      -4.7877      1.00000
      3      -2.7368      1.00000
      4      -0.7173      1.00000
      5      -0.0469      1.00000
      6       1.0144      1.00000
      7       2.8374     -0.00105
      8       3.3978     -0.00000
      9       5.3888     -0.00000
     10       6.6600     -0.00000
     11       7.3509     -0.00000
     12       8.2816      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5579      1.00000
      3      -2.3661      1.00000
      4      -2.2777      1.00000
      5      -0.5646      1.00000
      6       0.2743      1.00000
      7       2.4937      1.00613
      8       2.8787     -0.02981
      9       5.3702     -0.00000
     10       5.8586     -0.00000
     11       6.9964     -0.00000
     12       8.1146     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5579      1.00000
      3      -2.3661      1.00000
      4      -2.2777      1.00000
      5      -0.5646      1.00000
      6       0.2743      1.00000
      7       2.4937      1.00613
      8       2.8787     -0.02981
      9       5.3702     -0.00000
     10       5.8586     -0.00000
     11       6.9964     -0.00000
     12       8.1146     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5579      1.00000
      3      -2.3661      1.00000
      4      -2.2777      1.00000
      5      -0.5646      1.00000
      6       0.2743      1.00000
      7       2.4937      1.00613
      8       2.8787     -0.02981
      9       5.3702     -0.00000
     10       5.8586     -0.00000
     11       6.9964     -0.00000
     12       8.1146     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3444      1.00000
      2      -7.0358      1.00000
      3      -4.9799      1.00000
      4      -2.2027      1.00000
      5       1.0319      1.00000
      6       4.3941     -0.00000
      7       5.1175     -0.00000
      8       5.6496     -0.00000
      9       6.3915     -0.00000
     10       6.5633     -0.00000
     11       7.1233     -0.00000
     12       8.0120     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3444      1.00000
      2      -7.0358      1.00000
      3      -4.9799      1.00000
      4      -2.2027      1.00000
      5       1.0319      1.00000
      6       4.3941     -0.00000
      7       5.1175     -0.00000
      8       5.6496     -0.00000
      9       6.3915     -0.00000
     10       6.5633     -0.00000
     11       7.1233     -0.00000
     12       8.0120     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3444      1.00000
      2      -7.0358      1.00000
      3      -4.9799      1.00000
      4      -2.2027      1.00000
      5       1.0319      1.00000
      6       4.3941     -0.00000
      7       5.1175     -0.00000
      8       5.6496     -0.00000
      9       6.3915     -0.00000
     10       6.5633     -0.00000
     11       7.1233     -0.00000
     12       8.0120     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61101
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61101
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61101
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61101
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61101
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5981      1.00000
      2      -5.2892      1.00000
      3      -3.2312      1.00000
      4      -0.5190      1.00000
      5       1.5192      1.00000
      6       2.6416      0.61101
      7       3.2135     -0.00040
      8       4.2652     -0.00000
      9       4.8039     -0.00000
     10       5.5787     -0.00000
     11       6.6265     -0.00000
     12       7.3638     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3450      1.00000
      2      -3.0495      1.00000
      3      -1.6095      1.00000
      4      -1.1090      1.00000
      5      -0.2619      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5684     -0.00000
      9       4.4655     -0.00000
     10       5.0822     -0.00000
     11       5.4906     -0.00000
     12       7.0975     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5972      1.00000
      2      -3.2976      1.00000
      3      -1.2753      1.00000
      4       0.6837      1.00000
      5       0.7726      1.00000
      6       1.3397      1.00000
      7       2.1566      1.00090
      8       2.5878      0.81128
      9       4.0073     -0.00000
     10       4.7283     -0.00000
     11       4.9242     -0.00000
     12       6.8462     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5972      1.00000
      2      -3.2976      1.00000
      3      -1.2753      1.00000
      4       0.6837      1.00000
      5       0.7726      1.00000
      6       1.3397      1.00000
      7       2.1566      1.00090
      8       2.5878      0.81128
      9       4.0073     -0.00000
     10       4.7283     -0.00000
     11       4.9242     -0.00000
     12       6.8459     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5972      1.00000
      2      -3.2976      1.00000
      3      -1.2753      1.00000
      4       0.6837      1.00000
      5       0.7726      1.00000
      6       1.3397      1.00000
      7       2.1566      1.00090
      8       2.5878      0.81128
      9       4.0073     -0.00000
     10       4.7283     -0.00000
     11       4.9242     -0.00000
     12       6.8459     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1404      1.00000
      2      -2.0629      1.00000
      3      -0.8852      1.00000
      4      -0.8418      1.00000
      5       0.5809      1.00000
      6       0.7582      1.00000
      7       1.6335      1.00000
      8       1.8580      1.00000
      9       3.9869     -0.00000
     10       4.3048     -0.00000
     11       4.6964     -0.00000
     12       6.7581     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1404      1.00000
      2      -2.0629      1.00000
      3      -0.8852      1.00000
      4      -0.8418      1.00000
      5       0.5809      1.00000
      6       0.7582      1.00000
      7       1.6335      1.00000
      8       1.8580      1.00000
      9       3.9869     -0.00000
     10       4.3048     -0.00000
     11       4.6964     -0.00000
     12       6.7581     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1404      1.00000
      2      -2.0629      1.00000
      3      -0.8852      1.00000
      4      -0.8418      1.00000
      5       0.5809      1.00000
      6       0.7582      1.00000
      7       1.6335      1.00000
      8       1.8580      1.00000
      9       3.9869     -0.00000
     10       4.3048     -0.00000
     11       4.6964     -0.00000
     12       6.7581     -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
117.874 -62.944  -0.000  -0.327   0.000   0.000   0.015  -0.000
-62.944  33.612   0.000   0.165  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.089   0.000  -0.000  -0.324  -0.000   0.000
 -0.327   0.165   0.000   1.638  -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
  0.015  -0.006  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.6709: real time    100.0471
    FORNL :  cpu time      0.1978: real time      0.1991
    FORCOR:  cpu time      1.2009: real time      1.2036
    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
 -----------------------------------------------------------------------------------------------
   -.937E-06 0.915E-06 0.155E+03   0.481E-13 0.271E-13 -.154E+03   0.110E-05 -.135E-05 -.918E+00
   -.285E-05 -.167E-06 0.509E+02   -.134E-12 -.826E-13 -.514E+02   0.359E-05 0.958E-07 0.472E+00
   -.122E-05 0.117E-05 -.511E+02   0.135E-12 0.871E-13 0.516E+02   0.116E-05 -.613E-06 -.448E+00
   -.237E-05 0.168E-05 -.155E+03   -.451E-13 -.323E-13 0.154E+03   0.221E-05 -.206E-05 0.880E+00
 -----------------------------------------------------------------------------------------------
   -.981E-05 0.261E-05 -.410E-02   0.416E-14 -.674E-15 0.000E+00   0.806E-05 -.393E-05 -.140E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.011913
      1.42873      0.82488      2.33976        -0.000000     -0.000000      0.012114
      2.85746      1.64976      4.69057        -0.000000      0.000001      0.002502
      0.00000      0.00000      7.03700         0.000001      0.000000     -0.002703
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.019006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92958255 eV

  energy  without entropy=      -10.92786182  energy(sigma->0) =      -10.92900897
 
 d Force = 0.4831943E-05[ 0.168E-05, 0.799E-05]  d Energy = 0.1166293E-04-0.683E-05
 d Force = 0.7019647E-01[ 0.702E-01, 0.702E-01]  d Ewald  = 0.7019647E-01-0.215E-10


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


    POTLOK:  cpu time      1.1988: real time      1.2015


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.773E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1513
 eigenvalue spectrum of G is  1.1513  1.1513


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


    WAVPRE:  cpu time      0.0036: real time      0.0445
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0319: real time      0.0320
    POTLOK:  cpu time      1.1994: real time      1.2020
    EDDIAG:  cpu time    136.1201: real time    136.6472
    CHARGE:  cpu time      0.1030: real time      0.1035
 writing wavefunctions
     LOOP+:  cpu time   1061.8295: real time   1066.1739


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


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7924: real time      0.7939
    TRIAL :  cpu time    135.8098: real time    136.3360
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.1184: real time    137.7123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1049401E-03  (-0.2832125E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025383 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.83380562
  -Hartree energ DENC   =      -502.26348689
  -exchange      EXHF   =        26.45185847
  -V(xc)+E(xc)   XCENC  =       -66.90615022
  PAW double counting   =     82769.17830537   -82688.41601583
  entropy T*S    EENTRO =        -0.00174683
  eigenvalues    EBANDS =       -34.71547442
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92947356 eV

  energy without entropy =      -10.92772673  energy(sigma->0) =      -10.92889129
  exchange ACFDT corr.  =        -0.00314485  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7927: real time      0.7941
    TRIAL :  cpu time    135.9150: real time    136.4450
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.2225: real time    137.7557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9276127E-04  (-0.6754285E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025377 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.83380562
  -Hartree energ DENC   =      -502.38572810
  -exchange      EXHF   =        26.45241408
  -V(xc)+E(xc)   XCENC  =       -66.90595320
  PAW double counting   =     82772.34092971   -82691.57865639
  entropy T*S    EENTRO =        -0.00174608
  eigenvalues    EBANDS =       -34.59406437
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956632 eV

  energy without entropy =      -10.92782024  energy(sigma->0) =      -10.92898430
  exchange ACFDT corr.  =        -0.00314486  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4080: real time      0.4093
    SETDIJ:  cpu time      0.7889: real time      0.7905
    TRIAL :  cpu time    135.9095: real time    136.4198
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.2119: real time    137.7256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2946790E-05  (-0.7197856E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025354 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.83380562
  -Hartree energ DENC   =      -502.47011427
  -exchange      EXHF   =        26.45282681
  -V(xc)+E(xc)   XCENC  =       -66.90580071
  PAW double counting   =     82776.63276783   -82695.87050748
  entropy T*S    EENTRO =        -0.00174677
  eigenvalues    EBANDS =       -34.51022824
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956338 eV

  energy without entropy =      -10.92781661  energy(sigma->0) =      -10.92898112
  exchange ACFDT corr.  =        -0.00314517  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7900: real time      0.7915
    TRIAL :  cpu time    136.0041: real time    136.5215
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.3091: real time    137.8297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2470717E-04  (-0.5839237E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025321 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.83380562
  -Hartree energ DENC   =      -502.46411671
  -exchange      EXHF   =        26.45283592
  -V(xc)+E(xc)   XCENC  =       -66.90578892
  PAW double counting   =     82781.31711876   -82700.55484985
  entropy T*S    EENTRO =        -0.00174794
  eigenvalues    EBANDS =       -34.51627929
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958809 eV

  energy without entropy =      -10.92784014  energy(sigma->0) =      -10.92900544
  exchange ACFDT corr.  =        -0.00314540  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4103: real time      0.4115
    SETDIJ:  cpu time      0.7927: real time      0.7942
    TRIAL :  cpu time    135.5685: real time    136.0893
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.8768: real time    137.4008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048884E-05  (-0.1990254E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025291 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.83380562
  -Hartree energ DENC   =      -502.41766421
  -exchange      EXHF   =        26.45264755
  -V(xc)+E(xc)   XCENC  =       -66.90584828
  PAW double counting   =     82786.05106590   -82705.28879698
  entropy T*S    EENTRO =        -0.00174841
  eigenvalues    EBANDS =       -34.56248494
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959013 eV

  energy without entropy =      -10.92784173  energy(sigma->0) =      -10.92900733
  exchange ACFDT corr.  =        -0.00314571  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7924: real time      0.7938
    TRIAL :  cpu time    135.4942: real time    136.0177
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.0123: real time    135.5262
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    271.8130: real time    272.8534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6668146E-05  (-0.6390038E-06)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025269 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.83380562
  -Hartree energ DENC   =      -502.39345243
  -exchange      EXHF   =        26.45259451
  -V(xc)+E(xc)   XCENC  =       -66.90587886
  PAW double counting   =     82790.59657693   -82709.83431095
  entropy T*S    EENTRO =        -0.00174802
  eigenvalues    EBANDS =       -34.58657296
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959680 eV

  energy without entropy =      -10.92784878  energy(sigma->0) =      -10.92901413
  exchange ACFDT corr.  =        -0.00314585  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0061


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3715       2 -70.4176       3 -70.4215       4 -70.3850
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7837     alpha+bet : -8.1680

 Fermi energy:         2.6683461088

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3285      1.00000
      2     -10.0225      1.00000
      3      -7.9870      1.00000
      4      -5.2346      1.00000
      5      -1.9035      1.00000
      6       2.0391      1.00004
      7       4.5133     -0.00000
      8       6.5202     -0.00000
      9       6.7054     -0.00000
     10      10.8425      0.00000
     11      10.8466      0.00000
     12      15.5841      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7740      1.00000
      3      -7.7367      1.00000
      4      -4.9796      1.00000
      5      -1.6533      1.00000
      6       2.2853      1.01053
      7       4.7245     -0.00000
      8       6.7265     -0.00000
      9       6.9063     -0.00000
     10      10.9752      0.00000
     11      11.0275      0.00000
     12      12.3555      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7740      1.00000
      3      -7.7367      1.00000
      4      -4.9796      1.00000
      5      -1.6533      1.00000
      6       2.2853      1.01053
      7       4.7245     -0.00000
      8       6.7265     -0.00000
      9       6.9063     -0.00000
     10      10.9752      0.00000
     11      11.0275      0.00000
     12      12.3555      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7740      1.00000
      3      -7.7367      1.00000
      4      -4.9796      1.00000
      5      -1.6533      1.00000
      6       2.2853      1.01053
      7       4.7245     -0.00000
      8       6.7265     -0.00000
      9       6.9063     -0.00000
     10      10.9752      0.00000
     11      11.0275      0.00000
     12      12.3555      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3359      1.00000
      2      -9.0284      1.00000
      3      -6.9856      1.00000
      4      -4.2170      1.00000
      5      -0.9068      1.00000
      6       2.9891     -0.02271
      7       5.3393     -0.00000
      8       7.2788     -0.00000
      9       7.4494     -0.00000
     10       8.6153      0.00000
     11       9.4641      0.00000
     12      11.1674      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3359      1.00000
      2      -9.0284      1.00000
      3      -6.9856      1.00000
      4      -4.2170      1.00000
      5      -0.9068      1.00000
      6       2.9891     -0.02271
      7       5.3393     -0.00000
      8       7.2788     -0.00000
      9       7.4494     -0.00000
     10       8.6153      0.00000
     11       9.4641      0.00000
     12      11.1674      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3359      1.00000
      2      -9.0284      1.00000
      3      -6.9856      1.00000
      4      -4.2170      1.00000
      5      -0.9068      1.00000
      6       2.9891     -0.02271
      7       5.3393     -0.00000
      8       7.2788     -0.00000
      9       7.4494     -0.00000
     10       8.6153      0.00000
     11       9.4641      0.00000
     12      11.1674      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0933      1.00000
      2      -7.7838      1.00000
      3      -5.7321      1.00000
      4      -2.9541      1.00000
      5       0.3131      1.00000
      6       3.8552     -0.00000
      7       4.7997     -0.00000
      8       5.8491     -0.00000
      9       6.4612     -0.00000
     10       7.6422     -0.00000
     11       8.3858      0.00000
     12       8.6538      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0933      1.00000
      2      -7.7838      1.00000
      3      -5.7321      1.00000
      4      -2.9541      1.00000
      5       0.3131      1.00000
      6       3.8552     -0.00000
      7       4.7997     -0.00000
      8       5.8491     -0.00000
      9       6.4612     -0.00000
     10       7.6422     -0.00000
     11       8.3858      0.00000
     12       8.6538      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0933      1.00000
      2      -7.7838      1.00000
      3      -5.7321      1.00000
      4      -2.9541      1.00000
      5       0.3131      1.00000
      6       3.8552     -0.00000
      7       4.7997     -0.00000
      8       5.8491     -0.00000
      9       6.4612     -0.00000
     10       7.6422     -0.00000
     11       8.3858      0.00000
     12       8.6538      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3481      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2442      1.00000
      5       0.8081      1.00000
      6       1.9891      1.00001
      7       2.5448      0.92455
      8       4.2788     -0.00000
      9       5.7649     -0.00000
     10       6.8294     -0.00000
     11       7.8923     -0.00000
     12       9.5079      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3481      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2442      1.00000
      5       0.8081      1.00000
      6       1.9891      1.00001
      7       2.5448      0.92455
      8       4.2788     -0.00000
      9       5.7649     -0.00000
     10       6.8294     -0.00000
     11       7.8923     -0.00000
     12       9.5249      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3481      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2442      1.00000
      5       0.8081      1.00000
      6       1.9891      1.00001
      7       2.5448      0.92455
      8       4.2788     -0.00000
      9       5.7649     -0.00000
     10       6.8294     -0.00000
     11       7.8923     -0.00000
     12       9.7815      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0944      1.00000
      2      -3.7918      1.00000
      3      -2.3495      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9226      1.00000
      7       1.5144      1.00000
      8       3.8721     -0.00000
      9       4.2825     -0.00000
     10       6.7579     -0.00000
     11       7.6688     -0.00000
     12       9.8311      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0944      1.00000
      2      -3.7918      1.00000
      3      -2.3495      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9226      1.00000
      7       1.5144      1.00000
      8       3.8721     -0.00000
      9       4.2825     -0.00000
     10       6.7579     -0.00000
     11       7.6688     -0.00000
     12       9.8311      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0944      1.00000
      2      -3.7918      1.00000
      3      -2.3495      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9226      1.00000
      7       1.5144      1.00000
      8       3.8721     -0.00000
      9       4.2825     -0.00000
     10       6.7579     -0.00000
     11       7.6688     -0.00000
     12       9.8311      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4709      1.00000
      5      -1.1548      1.00000
      6       2.7607      0.14951
      7       5.1398     -0.00000
      8       7.1283     -0.00000
      9       7.2899     -0.00000
     10      10.4533      0.00000
     11      10.4744      0.00000
     12      11.1811      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4709      1.00000
      5      -1.1548      1.00000
      6       2.7607      0.14951
      7       5.1398     -0.00000
      8       7.1283     -0.00000
      9       7.2899     -0.00000
     10      10.4533      0.00000
     11      10.4744      0.00000
     12      11.2467      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4709      1.00000
      5      -1.1548      1.00000
      6       2.7607      0.14951
      7       5.1398     -0.00000
      8       7.1283     -0.00000
      9       7.2899     -0.00000
     10      10.4533      0.00000
     11      10.4744      0.00000
     12      11.1851      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4579      1.00000
      5      -0.1679      1.00000
      6       3.6388     -0.00000
      7       5.8508     -0.00000
      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2565      0.00000
     12       9.1382      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4579      1.00000
      5      -0.1679      1.00000
      6       3.6388     -0.00000
      7       5.8508     -0.00000
      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2565      0.00000
     12       9.1382      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4579      1.00000
      5      -0.1679      1.00000
      6       3.6388     -0.00000
      7       5.8508     -0.00000
      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2565      0.00000
     12       9.1382      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4579      1.00000
      5      -0.1679      1.00000
      6       3.6388     -0.00000
      7       5.8508     -0.00000
      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2565      0.00000
     12       9.1382      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4579      1.00000
      5      -0.1679      1.00000
      6       3.6388     -0.00000
      7       5.8508     -0.00000
      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2565      0.00000
     12       9.1382      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
      4      -3.4579      1.00000
      5      -0.1679      1.00000
      6       3.6388     -0.00000
      7       5.8508     -0.00000
      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2565      0.00000
     12       9.1382      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9578      1.00000
      5       1.2184      1.00000
      6       2.8977     -0.03483
      7       4.1499     -0.00000
      8       5.1886     -0.00000
      9       6.0555     -0.00000
     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9578      1.00000
      5       1.2184      1.00000
      6       2.8977     -0.03483
      7       4.1499     -0.00000
      8       5.1886     -0.00000
      9       6.0555     -0.00000
     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9578      1.00000
      5       1.2184      1.00000
      6       2.8977     -0.03483
      7       4.1499     -0.00000
      8       5.1886     -0.00000
      9       6.0555     -0.00000
     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9578      1.00000
      5       1.2184      1.00000
      6       2.8977     -0.03483
      7       4.1499     -0.00000
      8       5.1886     -0.00000
      9       6.0555     -0.00000
     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9578      1.00000
      5       1.2184      1.00000
      6       2.8977     -0.03483
      7       4.1499     -0.00000
      8       5.1886     -0.00000
      9       6.0555     -0.00000
     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9578      1.00000
      5       1.2184      1.00000
      6       2.8977     -0.03483
      7       4.1499     -0.00000
      8       5.1886     -0.00000
      9       6.0555     -0.00000
     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
      7       2.8363     -0.00079
      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
      7       2.8363     -0.00079
      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
      7       2.8363     -0.00079
      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
      7       2.8363     -0.00079
      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
      7       2.8363     -0.00079
      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
      7       2.8363     -0.00079
      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5607      1.00000
      3      -2.3674      1.00000
      4      -2.2785      1.00000
      5      -0.5658      1.00000
      6       0.2731      1.00000
      7       2.4929      1.00652
      8       2.8770     -0.02976
      9       5.3692     -0.00000
     10       5.8575     -0.00000
     11       6.9941     -0.00000
     12       8.1141     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5607      1.00000
      3      -2.3674      1.00000
      4      -2.2785      1.00000
      5      -0.5658      1.00000
      6       0.2731      1.00000
      7       2.4929      1.00652
      8       2.8770     -0.02976
      9       5.3692     -0.00000
     10       5.8575     -0.00000
     11       6.9941     -0.00000
     12       8.1141     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5607      1.00000
      3      -2.3674      1.00000
      4      -2.2785      1.00000
      5      -0.5658      1.00000
      6       0.2731      1.00000
      7       2.4929      1.00652
      8       2.8770     -0.02976
      9       5.3692     -0.00000
     10       5.8575     -0.00000
     11       6.9941     -0.00000
     12       8.1141     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3471      1.00000
      2      -7.0368      1.00000
      3      -4.9812      1.00000
      4      -2.2039      1.00000
      5       1.0308      1.00000
      6       4.3926     -0.00000
      7       5.1150     -0.00000
      8       5.6477     -0.00000
      9       6.3910     -0.00000
     10       6.5618     -0.00000
     11       7.1237     -0.00000
     12       8.0105     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3471      1.00000
      2      -7.0368      1.00000
      3      -4.9812      1.00000
      4      -2.2039      1.00000
      5       1.0308      1.00000
      6       4.3926     -0.00000
      7       5.1150     -0.00000
      8       5.6477     -0.00000
      9       6.3910     -0.00000
     10       6.5618     -0.00000
     11       7.1237     -0.00000
     12       8.0105     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3471      1.00000
      2      -7.0368      1.00000
      3      -4.9812      1.00000
      4      -2.2039      1.00000
      5       1.0308      1.00000
      6       4.3926     -0.00000
      7       5.1150     -0.00000
      8       5.6477     -0.00000
      9       6.3910     -0.00000
     10       6.5618     -0.00000
     11       7.1237     -0.00000
     12       8.0105     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61031
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61031
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5999      1.00000
      2      -3.2986      1.00000
      3      -1.2766      1.00000
      4       0.6814      1.00000
      5       0.7698      1.00000
      6       1.3380      1.00000
      7       2.1562      1.00090
      8       2.5868      0.81076
      9       4.0060     -0.00000
     10       4.7278     -0.00000
     11       4.9225     -0.00000
     12       6.8453     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5999      1.00000
      2      -3.2986      1.00000
      3      -1.2766      1.00000
      4       0.6814      1.00000
      5       0.7698      1.00000
      6       1.3380      1.00000
      7       2.1562      1.00090
      8       2.5868      0.81076
      9       4.0060     -0.00000
     10       4.7278     -0.00000
     11       4.9225     -0.00000
     12       6.8455     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5999      1.00000
      2      -3.2986      1.00000
      3      -1.2766      1.00000
      4       0.6814      1.00000
      5       0.7698      1.00000
      6       1.3380      1.00000
      7       2.1562      1.00090
      8       2.5868      0.81076
      9       4.0060     -0.00000
     10       4.7278     -0.00000
     11       4.9225     -0.00000
     12       6.8459     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1431      1.00000
      2      -2.0657      1.00000
      3      -0.8863      1.00000
      4      -0.8428      1.00000
      5       0.5784      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8571      1.00000
      9       3.9857     -0.00000
     10       4.3043     -0.00000
     11       4.6946     -0.00000
     12       6.7569     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1431      1.00000
      2      -2.0657      1.00000
      3      -0.8863      1.00000
      4      -0.8428      1.00000
      5       0.5784      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8571      1.00000
      9       3.9857     -0.00000
     10       4.3043     -0.00000
     11       4.6946     -0.00000
     12       6.7569     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1431      1.00000
      2      -2.0657      1.00000
      3      -0.8863      1.00000
      4      -0.8428      1.00000
      5       0.5784      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8571      1.00000
      9       3.9857     -0.00000
     10       4.3043     -0.00000
     11       4.6946     -0.00000
     12       6.7569     -0.00000
 Fermi energy:         2.6683461088

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3285      1.00000
      2     -10.0225      1.00000
      3      -7.9870      1.00000
      4      -5.2346      1.00000
      5      -1.9035      1.00000
      6       2.0391      1.00004
      7       4.5133     -0.00000
      8       6.5202     -0.00000
      9       6.7054     -0.00000
     10      10.8425      0.00000
     11      10.8466      0.00000
     12      15.5840      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7740      1.00000
      3      -7.7367      1.00000
      4      -4.9796      1.00000
      5      -1.6533      1.00000
      6       2.2853      1.01053
      7       4.7245     -0.00000
      8       6.7265     -0.00000
      9       6.9063     -0.00000
     10      10.9752      0.00000
     11      11.0275      0.00000
     12      12.3555      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7740      1.00000
      3      -7.7367      1.00000
      4      -4.9796      1.00000
      5      -1.6533      1.00000
      6       2.2853      1.01053
      7       4.7245     -0.00000
      8       6.7265     -0.00000
      9       6.9063     -0.00000
     10      10.9752      0.00000
     11      11.0275      0.00000
     12      12.3555      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7740      1.00000
      3      -7.7367      1.00000
      4      -4.9796      1.00000
      5      -1.6533      1.00000
      6       2.2853      1.01053
      7       4.7245     -0.00000
      8       6.7265     -0.00000
      9       6.9063     -0.00000
     10      10.9752      0.00000
     11      11.0275      0.00000
     12      12.3555      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3359      1.00000
      2      -9.0284      1.00000
      3      -6.9856      1.00000
      4      -4.2170      1.00000
      5      -0.9068      1.00000
      6       2.9891     -0.02271
      7       5.3393     -0.00000
      8       7.2788     -0.00000
      9       7.4494     -0.00000
     10       8.6153      0.00000
     11       9.4641      0.00000
     12      11.1674      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3359      1.00000
      2      -9.0284      1.00000
      3      -6.9856      1.00000
      4      -4.2170      1.00000
      5      -0.9068      1.00000
      6       2.9891     -0.02271
      7       5.3393     -0.00000
      8       7.2788     -0.00000
      9       7.4494     -0.00000
     10       8.6153      0.00000
     11       9.4641      0.00000
     12      11.1674      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3359      1.00000
      2      -9.0284      1.00000
      3      -6.9856      1.00000
      4      -4.2170      1.00000
      5      -0.9068      1.00000
      6       2.9891     -0.02271
      7       5.3393     -0.00000
      8       7.2788     -0.00000
      9       7.4494     -0.00000
     10       8.6153      0.00000
     11       9.4641      0.00000
     12      11.1674      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0933      1.00000
      2      -7.7838      1.00000
      3      -5.7321      1.00000
      4      -2.9541      1.00000
      5       0.3131      1.00000
      6       3.8552     -0.00000
      7       4.7997     -0.00000
      8       5.8491     -0.00000
      9       6.4612     -0.00000
     10       7.6422     -0.00000
     11       8.3858      0.00000
     12       8.6538      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0933      1.00000
      2      -7.7838      1.00000
      3      -5.7321      1.00000
      4      -2.9541      1.00000
      5       0.3131      1.00000
      6       3.8552     -0.00000
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      8       5.8491     -0.00000
      9       6.4612     -0.00000
     10       7.6422     -0.00000
     11       8.3858      0.00000
     12       8.6538      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0933      1.00000
      2      -7.7838      1.00000
      3      -5.7321      1.00000
      4      -2.9541      1.00000
      5       0.3131      1.00000
      6       3.8552     -0.00000
      7       4.7997     -0.00000
      8       5.8491     -0.00000
      9       6.4612     -0.00000
     10       7.6422     -0.00000
     11       8.3858      0.00000
     12       8.6538      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3481      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2442      1.00000
      5       0.8081      1.00000
      6       1.9891      1.00001
      7       2.5448      0.92455
      8       4.2788     -0.00000
      9       5.7649     -0.00000
     10       6.8294     -0.00000
     11       7.8923     -0.00000
     12       9.4606      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3481      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2442      1.00000
      5       0.8081      1.00000
      6       1.9891      1.00001
      7       2.5448      0.92456
      8       4.2788     -0.00000
      9       5.7649     -0.00000
     10       6.8294     -0.00000
     11       7.8923     -0.00000
     12       9.5085      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3481      1.00000
      2      -6.0368      1.00000
      3      -3.9773      1.00000
      4      -1.2442      1.00000
      5       0.8081      1.00000
      6       1.9891      1.00001
      7       2.5448      0.92455
      8       4.2788     -0.00000
      9       5.7649     -0.00000
     10       6.8294     -0.00000
     11       7.8923     -0.00000
     12       9.4644      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0944      1.00000
      2      -3.7918      1.00000
      3      -2.3495      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9226      1.00000
      7       1.5144      1.00000
      8       3.8721     -0.00000
      9       4.2825     -0.00000
     10       6.7579     -0.00000
     11       7.6688     -0.00000
     12       9.8311      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0944      1.00000
      2      -3.7918      1.00000
      3      -2.3495      1.00000
      4      -1.8309      1.00000
      5      -0.9898      1.00000
      6       0.9226      1.00000
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      8       3.8721     -0.00000
      9       4.2825     -0.00000
     10       6.7579     -0.00000
     11       7.6688     -0.00000
     12       9.8311      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0944      1.00000
      2      -3.7918      1.00000
      3      -2.3495      1.00000
      4      -1.8309      1.00000
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      6       0.9226      1.00000
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      9       4.2825     -0.00000
     10       6.7579     -0.00000
     11       7.6688     -0.00000
     12       9.8311      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4709      1.00000
      5      -1.1548      1.00000
      6       2.7607      0.14951
      7       5.1398     -0.00000
      8       7.1283     -0.00000
      9       7.2899     -0.00000
     10      10.4533      0.00000
     11      10.4744      0.00000
     12      11.1818      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4709      1.00000
      5      -1.1548      1.00000
      6       2.7607      0.14951
      7       5.1398     -0.00000
      8       7.1283     -0.00000
      9       7.2899     -0.00000
     10      10.4533      0.00000
     11      10.4744      0.00000
     12      11.1812      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2770      1.00000
      3      -7.2360      1.00000
      4      -4.4709      1.00000
      5      -1.1548      1.00000
      6       2.7607      0.14951
      7       5.1398     -0.00000
      8       7.1283     -0.00000
      9       7.2899     -0.00000
     10      10.4533      0.00000
     11      10.4744      0.00000
     12      11.1846      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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      5      -0.1679      1.00000
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      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2564      0.00000
     12       9.1373      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2564      0.00000
     12       9.1379      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2564      0.00000
     12       9.1379      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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      8       6.7110     -0.00000
      9       7.7272     -0.00000
     10       7.9475     -0.00000
     11       8.2564      0.00000
     12       9.1373      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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     10       7.9475     -0.00000
     11       8.2564      0.00000
     12       9.1374      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5908      1.00000
      2      -8.2821      1.00000
      3      -6.2340      1.00000
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     10       7.9475     -0.00000
     11       8.2564      0.00000
     12       9.1375      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
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     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
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     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
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      3      -4.7296      1.00000
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     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
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      3      -4.7296      1.00000
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     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
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      5       1.2184      1.00000
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     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0975      1.00000
      2      -6.7867      1.00000
      3      -4.7296      1.00000
      4      -1.9578      1.00000
      5       1.2184      1.00000
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     10       7.2173     -0.00000
     11       7.8598     -0.00000
     12       8.4610      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
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      8       3.3965     -0.00000
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     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
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     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
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      5      -0.0482      1.00000
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      8       3.3965     -0.00000
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     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
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      8       3.3965     -0.00000
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     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
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      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0983      1.00000
      2      -4.7887      1.00000
      3      -2.7381      1.00000
      4      -0.7200      1.00000
      5      -0.0482      1.00000
      6       1.0135      1.00000
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      8       3.3965     -0.00000
      9       5.3875     -0.00000
     10       6.6588     -0.00000
     11       7.3490     -0.00000
     12       8.2808      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5607      1.00000
      3      -2.3674      1.00000
      4      -2.2785      1.00000
      5      -0.5658      1.00000
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      7       2.4929      1.00652
      8       2.8770     -0.02976
      9       5.3692     -0.00000
     10       5.8575     -0.00000
     11       6.9941     -0.00000
     12       8.1141     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5607      1.00000
      3      -2.3674      1.00000
      4      -2.2785      1.00000
      5      -0.5658      1.00000
      6       0.2731      1.00000
      7       2.4929      1.00652
      8       2.8770     -0.02976
      9       5.3692     -0.00000
     10       5.8575     -0.00000
     11       6.9941     -0.00000
     12       8.1141     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5607      1.00000
      3      -2.3674      1.00000
      4      -2.2785      1.00000
      5      -0.5658      1.00000
      6       0.2731      1.00000
      7       2.4929      1.00652
      8       2.8770     -0.02976
      9       5.3692     -0.00000
     10       5.8575     -0.00000
     11       6.9941     -0.00000
     12       8.1141     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3471      1.00000
      2      -7.0368      1.00000
      3      -4.9812      1.00000
      4      -2.2039      1.00000
      5       1.0308      1.00000
      6       4.3926     -0.00000
      7       5.1150     -0.00000
      8       5.6477     -0.00000
      9       6.3910     -0.00000
     10       6.5618     -0.00000
     11       7.1237     -0.00000
     12       8.0105     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3471      1.00000
      2      -7.0368      1.00000
      3      -4.9812      1.00000
      4      -2.2039      1.00000
      5       1.0308      1.00000
      6       4.3926     -0.00000
      7       5.1150     -0.00000
      8       5.6477     -0.00000
      9       6.3910     -0.00000
     10       6.5618     -0.00000
     11       7.1237     -0.00000
     12       8.0105     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3471      1.00000
      2      -7.0368      1.00000
      3      -4.9812      1.00000
      4      -2.2039      1.00000
      5       1.0308      1.00000
      6       4.3926     -0.00000
      7       5.1150     -0.00000
      8       5.6477     -0.00000
      9       6.3910     -0.00000
     10       6.5618     -0.00000
     11       7.1237     -0.00000
     12       8.0105     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61031
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61030
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6008      1.00000
      2      -5.2902      1.00000
      3      -3.2325      1.00000
      4      -0.5203      1.00000
      5       1.5166      1.00000
      6       2.6405      0.61031
      7       3.2125     -0.00039
      8       4.2628     -0.00000
      9       4.8025     -0.00000
     10       5.5780     -0.00000
     11       6.6255     -0.00000
     12       7.3625     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3478      1.00000
      2      -3.0505      1.00000
      3      -1.6122      1.00000
      4      -1.1104      1.00000
      5      -0.2629      1.00000
      6       1.6168      1.00000
      7       2.1348      1.00055
      8       3.5660     -0.00000
      9       4.4641     -0.00000
     10       5.0815     -0.00000
     11       5.4897     -0.00000
     12       7.0963     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5999      1.00000
      2      -3.2986      1.00000
      3      -1.2766      1.00000
      4       0.6814      1.00000
      5       0.7698      1.00000
      6       1.3380      1.00000
      7       2.1562      1.00090
      8       2.5868      0.81076
      9       4.0060     -0.00000
     10       4.7278     -0.00000
     11       4.9225     -0.00000
     12       6.8454     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5999      1.00000
      2      -3.2986      1.00000
      3      -1.2766      1.00000
      4       0.6814      1.00000
      5       0.7698      1.00000
      6       1.3380      1.00000
      7       2.1562      1.00090
      8       2.5868      0.81076
      9       4.0060     -0.00000
     10       4.7278     -0.00000
     11       4.9225     -0.00000
     12       6.8452     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5999      1.00000
      2      -3.2986      1.00000
      3      -1.2766      1.00000
      4       0.6814      1.00000
      5       0.7698      1.00000
      6       1.3380      1.00000
      7       2.1562      1.00090
      8       2.5868      0.81075
      9       4.0060     -0.00000
     10       4.7278     -0.00000
     11       4.9225     -0.00000
     12       6.8452     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1431      1.00000
      2      -2.0657      1.00000
      3      -0.8863      1.00000
      4      -0.8428      1.00000
      5       0.5784      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8571      1.00000
      9       3.9857     -0.00000
     10       4.3043     -0.00000
     11       4.6946     -0.00000
     12       6.7569     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1431      1.00000
      2      -2.0657      1.00000
      3      -0.8863      1.00000
      4      -0.8428      1.00000
      5       0.5784      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8571      1.00000
      9       3.9857     -0.00000
     10       4.3043     -0.00000
     11       4.6946     -0.00000
     12       6.7569     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1431      1.00000
      2      -2.0657      1.00000
      3      -0.8863      1.00000
      4      -0.8428      1.00000
      5       0.5784      1.00000
      6       0.7566      1.00000
      7       1.6324      1.00000
      8       1.8571      1.00000
      9       3.9857     -0.00000
     10       4.3043     -0.00000
     11       4.6946     -0.00000
     12       6.7569     -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
117.882 -62.948  -0.000  -0.329   0.000   0.000   0.015  -0.000
-62.948  33.614   0.000   0.166  -0.000  -0.000  -0.007   0.000
 -0.000   0.000   2.089  -0.000  -0.000  -0.324   0.000   0.000
 -0.329   0.166  -0.000   1.637  -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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.5781: real time     99.9396
    FORNL :  cpu time      0.1982: real time      0.1996
    FORCOR:  cpu time      1.2033: real time      1.2059
    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
 -----------------------------------------------------------------------------------------------
   -.294E-05 0.141E-05 0.155E+03   0.422E-13 0.255E-13 -.154E+03   0.309E-05 -.167E-05 -.914E+00
   0.199E-05 -.588E-06 0.509E+02   -.124E-12 -.759E-13 -.514E+02   -.148E-05 0.808E-06 0.467E+00
   0.760E-06 0.181E-06 -.511E+02   0.132E-12 0.783E-13 0.515E+02   0.214E-06 0.708E-07 -.447E+00
   -.250E-05 0.600E-06 -.155E+03   -.461E-13 -.286E-13 0.154E+03   0.315E-05 -.565E-06 0.882E+00
 -----------------------------------------------------------------------------------------------
   -.412E-05 0.979E-06 -.176E-01   0.416E-14 -.674E-15 0.000E+00   0.496E-05 -.136E-05 -.113E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.017244
      1.42873      0.82488      2.34040        -0.000000      0.000000     -0.000647
      2.85746      1.64976      4.69112         0.000000     -0.000000      0.006777
      0.00000      0.00000      7.03725         0.000001      0.000000      0.011114
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.029747


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92959680 eV

  energy  without entropy=      -10.92784878  energy(sigma->0) =      -10.92901413
 
 d Force = 0.7305391E-05[ 0.623E-05, 0.839E-05]  d Energy = 0.1425695E-04-0.695E-05
 d Force = 0.3571366E-01[ 0.357E-01, 0.357E-01]  d Ewald  = 0.3571366E-01-0.107E-09


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


    POTLOK:  cpu time      1.2016: real time      1.2043


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.819E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1204
 eigenvalue spectrum of G is  0.1204


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


    WAVPRE:  cpu time      0.0037: real time      0.0657
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0319: real time      0.0320
    POTLOK:  cpu time      1.2038: real time      1.2065
    EDDIAG:  cpu time    136.1628: real time    136.6902
    CHARGE:  cpu time      0.1035: real time      0.1039
 writing wavefunctions
     LOOP+:  cpu time   1197.6940: real time   1202.5820


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


    POTLOK:  cpu time      0.4098: real time      0.4111
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time    136.0924: real time    136.6041
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.4045: real time    137.9917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5261087E-03  (-0.1536163E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025247 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.52276017
  -exchange      EXHF   =        26.45317916
  -V(xc)+E(xc)   XCENC  =       -66.90562785
  PAW double counting   =     82795.71321116   -82714.95098273
  entropy T*S    EENTRO =        -0.00175350
  eigenvalues    EBANDS =       -34.44921380
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92906403 eV

  energy without entropy =      -10.92731053  energy(sigma->0) =      -10.92847953
  exchange ACFDT corr.  =        -0.00314853  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7920: real time      0.7934
    TRIAL :  cpu time    136.1641: real time    136.6869
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.4704: real time    137.9965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4155642E-03  ( 0.2831186E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025227 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.43244349
  -exchange      EXHF   =        26.45273072
  -V(xc)+E(xc)   XCENC  =       -66.90579067
  PAW double counting   =     82796.77030610   -82716.00805563
  entropy T*S    EENTRO =        -0.00175631
  eigenvalues    EBANDS =       -34.53935394
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92947959 eV

  energy without entropy =      -10.92772328  energy(sigma->0) =      -10.92889415
  exchange ACFDT corr.  =        -0.00314997  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4099
    SETDIJ:  cpu time      0.7932: real time      0.7947
    TRIAL :  cpu time    136.2314: real time    136.7526
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.5386: real time    138.0632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3623018E-04  (-0.4261745E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025219 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.37189886
  -exchange      EXHF   =        26.45240614
  -V(xc)+E(xc)   XCENC  =       -66.90591025
  PAW double counting   =     82798.59022280   -82717.82796103
  entropy T*S    EENTRO =        -0.00175693
  eigenvalues    EBANDS =       -34.59942668
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92944336 eV

  energy without entropy =      -10.92768643  energy(sigma->0) =      -10.92885772
  exchange ACFDT corr.  =        -0.00315123  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4114
    SETDIJ:  cpu time      0.7895: real time      0.7911
    TRIAL :  cpu time    136.0041: real time    136.5349
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1030: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.3089: real time    137.8432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294165E-03  ( 0.1357263E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025215 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.37463617
  -exchange      EXHF   =        26.45237082
  -V(xc)+E(xc)   XCENC  =       -66.90592824
  PAW double counting   =     82801.04599368   -82720.28375235
  entropy T*S    EENTRO =        -0.00175673
  eigenvalues    EBANDS =       -34.59674440
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92957278 eV

  energy without entropy =      -10.92781605  energy(sigma->0) =      -10.92898720
  exchange ACFDT corr.  =        -0.00315118  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4108
    SETDIJ:  cpu time      0.7939: real time      0.7954
    TRIAL :  cpu time    135.5356: real time    136.0342
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.8444: real time    137.3461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1821647E-04  (-0.1173463E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025210 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.40537380
  -exchange      EXHF   =        26.45248351
  -V(xc)+E(xc)   XCENC  =       -66.90589346
  PAW double counting   =     82803.45163256   -82722.68941066
  entropy T*S    EENTRO =        -0.00175653
  eigenvalues    EBANDS =       -34.56611682
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92955456 eV

  energy without entropy =      -10.92779803  energy(sigma->0) =      -10.92896905
  exchange ACFDT corr.  =        -0.00315131  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4107
    SETDIJ:  cpu time      0.7940: real time      0.7957
    TRIAL :  cpu time    135.6875: real time    136.1954
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.9964: real time    137.5076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3987063E-04  ( 0.5672972E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025205 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.42428959
  -exchange      EXHF   =        26.45257673
  -V(xc)+E(xc)   XCENC  =       -66.90586477
  PAW double counting   =     82805.53546719   -82724.77325891
  entropy T*S    EENTRO =        -0.00175659
  eigenvalues    EBANDS =       -34.54734937
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959443 eV

  energy without entropy =      -10.92783784  energy(sigma->0) =      -10.92900890
  exchange ACFDT corr.  =        -0.00315152  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4094
    SETDIJ:  cpu time      0.7906: real time      0.7923
    TRIAL :  cpu time    136.1926: real time    136.6952
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1028: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time    137.4966: real time    138.0026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7977163E-05  (-0.3258484E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025197 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.42170628
  -exchange      EXHF   =        26.45258651
  -V(xc)+E(xc)   XCENC  =       -66.90586260
  PAW double counting   =     82807.39709746   -82726.63488914
  entropy T*S    EENTRO =        -0.00175670
  eigenvalues    EBANDS =       -34.54993664
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958645 eV

  energy without entropy =      -10.92782976  energy(sigma->0) =      -10.92900089
  exchange ACFDT corr.  =        -0.00315154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4095
    SETDIJ:  cpu time      0.7927: real time      0.7944
    TRIAL :  cpu time    135.3684: real time    135.8692
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    136.6752: real time    137.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245528E-04  ( 0.1652362E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025189 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.41019305
  -exchange      EXHF   =        26.45255004
  -V(xc)+E(xc)   XCENC  =       -66.90587478
  PAW double counting   =     82809.16087585   -82728.39866828
  entropy T*S    EENTRO =        -0.00175685
  eigenvalues    EBANDS =       -34.56141282
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959891 eV

  energy without entropy =      -10.92784206  energy(sigma->0) =      -10.92901329
  exchange ACFDT corr.  =        -0.00315135  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7934: real time      0.7951
    TRIAL :  cpu time    136.0206: real time    136.5287
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.3152: real time    135.8265
    CHARGE:  cpu time      0.1028: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time    272.6433: real time    273.6660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2834258E-05  (-0.8754575E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025182 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.82544767
  -Hartree energ DENC   =      -502.40391196
  -exchange      EXHF   =        26.45253179
  -V(xc)+E(xc)   XCENC  =       -66.90588255
  PAW double counting   =     82810.78855016   -82730.02634753
  entropy T*S    EENTRO =        -0.00175694
  eigenvalues    EBANDS =       -34.56765513
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959607 eV

  energy without entropy =      -10.92783913  energy(sigma->0) =      -10.92901043
  exchange ACFDT corr.  =        -0.00315135  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9728


 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 -70.4223       3 -70.4097       4 -70.3667
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7837     alpha+bet : -8.1680

 Fermi energy:         2.6684173196

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3259      1.00000
      2     -10.0210      1.00000
      3      -7.9859      1.00000
      4      -5.2337      1.00000
      5      -1.9026      1.00000
      6       2.0395      1.00004
      7       4.5122     -0.00000
      8       6.5192     -0.00000
      9       6.7046     -0.00000
     10      10.8418      0.00000
     11      10.8463      0.00000
     12      15.5870      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0778      1.00000
      2      -9.7725      1.00000
      3      -7.7356      1.00000
      4      -4.9787      1.00000
      5      -1.6523      1.00000
      6       2.2857      1.01049
      7       4.7234     -0.00000
      8       6.7255     -0.00000
      9       6.9055     -0.00000
     10      10.9749      0.00000
     11      11.0270      0.00000
     12      12.3581      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0778      1.00000
      2      -9.7725      1.00000
      3      -7.7356      1.00000
      4      -4.9787      1.00000
      5      -1.6523      1.00000
      6       2.2857      1.01049
      7       4.7234     -0.00000
      8       6.7255     -0.00000
      9       6.9055     -0.00000
     10      10.9749      0.00000
     11      11.0270      0.00000
     12      12.3581      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0778      1.00000
      2      -9.7725      1.00000
      3      -7.7356      1.00000
      4      -4.9787      1.00000
      5      -1.6523      1.00000
      6       2.2857      1.01049
      7       4.7234     -0.00000
      8       6.7255     -0.00000
      9       6.9055     -0.00000
     10      10.9749      0.00000
     11      11.0270      0.00000
     12      12.3581      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3333      1.00000
      2      -9.0269      1.00000
      3      -6.9845      1.00000
      4      -4.2161      1.00000
      5      -0.9059      1.00000
      6       2.9896     -0.02275
      7       5.3383     -0.00000
      8       7.2781     -0.00000
      9       7.4487     -0.00000
     10       8.6175      0.00000
     11       9.4656      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3333      1.00000
      2      -9.0269      1.00000
      3      -6.9845      1.00000
      4      -4.2161      1.00000
      5      -0.9059      1.00000
      6       2.9896     -0.02275
      7       5.3383     -0.00000
      8       7.2781     -0.00000
      9       7.4487     -0.00000
     10       8.6175      0.00000
     11       9.4656      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3333      1.00000
      2      -9.0269      1.00000
      3      -6.9845      1.00000
      4      -4.2161      1.00000
      5      -0.9059      1.00000
      6       2.9896     -0.02275
      7       5.3383     -0.00000
      8       7.2781     -0.00000
      9       7.4487     -0.00000
     10       8.6175      0.00000
     11       9.4656      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0906      1.00000
      2      -7.7823      1.00000
      3      -5.7311      1.00000
      4      -2.9532      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8014     -0.00000
      8       5.8506     -0.00000
      9       6.4603     -0.00000
     10       7.6432     -0.00000
     11       8.3849      0.00000
     12       8.6532      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0906      1.00000
      2      -7.7823      1.00000
      3      -5.7311      1.00000
      4      -2.9532      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8014     -0.00000
      8       5.8506     -0.00000
      9       6.4603     -0.00000
     10       7.6432     -0.00000
     11       8.3849      0.00000
     12       8.6532      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0906      1.00000
      2      -7.7823      1.00000
      3      -5.7311      1.00000
      4      -2.9532      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8014     -0.00000
      8       5.8506     -0.00000
      9       6.4603     -0.00000
     10       7.6432     -0.00000
     11       8.3849      0.00000
     12       8.6532      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3455      1.00000
      2      -6.0353      1.00000
      3      -3.9762      1.00000
      4      -1.2433      1.00000
      5       0.8106      1.00000
      6       1.9902      1.00001
      7       2.5461      0.92447
      8       4.2800     -0.00000
      9       5.7654     -0.00000
     10       6.8303     -0.00000
     11       7.8912     -0.00000
     12       9.4827      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3455      1.00000
      2      -6.0353      1.00000
      3      -3.9762      1.00000
      4      -1.2432      1.00000
      5       0.8106      1.00000
      6       1.9902      1.00001
      7       2.5461      0.92447
      8       4.2800     -0.00000
      9       5.7654     -0.00000
     10       6.8303     -0.00000
     11       7.8912     -0.00000
     12       9.4918      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3455      1.00000
      2      -6.0353      1.00000
      3      -3.9762      1.00000
      4      -1.2433      1.00000
      5       0.8106      1.00000
      6       1.9902      1.00001
      7       2.5461      0.92447
      8       4.2800     -0.00000
      9       5.7654     -0.00000
     10       6.8303     -0.00000
     11       7.8912     -0.00000
     12       9.6543      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0918      1.00000
      2      -3.7903      1.00000
      3      -2.3469      1.00000
      4      -1.8296      1.00000
      5      -0.9884      1.00000
      6       0.9234      1.00000
      7       1.5155      1.00000
      8       3.8730     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6693     -0.00000
     12       9.8337      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0918      1.00000
      2      -3.7903      1.00000
      3      -2.3469      1.00000
      4      -1.8296      1.00000
      5      -0.9884      1.00000
      6       0.9234      1.00000
      7       1.5155      1.00000
      8       3.8730     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6693     -0.00000
     12       9.8337      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0918      1.00000
      2      -3.7903      1.00000
      3      -2.3469      1.00000
      4      -1.8296      1.00000
      5      -0.9884      1.00000
      6       0.9234      1.00000
      7       1.5155      1.00000
      8       3.8730     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6693     -0.00000
     12       9.8337      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.2755      1.00000
      3      -7.2350      1.00000
      4      -4.4700      1.00000
      5      -1.1539      1.00000
      6       2.7611      0.15004
      7       5.1387     -0.00000
      8       7.1274     -0.00000
      9       7.2892     -0.00000
     10      10.4552      0.00000
     11      10.4771      0.00000
     12      11.1815      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.2755      1.00000
      3      -7.2350      1.00000
      4      -4.4700      1.00000
      5      -1.1539      1.00000
      6       2.7611      0.15005
      7       5.1387     -0.00000
      8       7.1274     -0.00000
      9       7.2892     -0.00000
     10      10.4552      0.00000
     11      10.4771      0.00000
     12      11.2443      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.2755      1.00000
      3      -7.2350      1.00000
      4      -4.4700      1.00000
      5      -1.1539      1.00000
      6       2.7611      0.15004
      7       5.1387     -0.00000
      8       7.1274     -0.00000
      9       7.2892     -0.00000
     10      10.4552      0.00000
     11      10.4771      0.00000
     12      11.1861      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
      4      -3.4570      1.00000
      5      -0.1669      1.00000
      6       3.6393     -0.00000
      7       5.8503     -0.00000
      8       6.7125     -0.00000
      9       7.7285     -0.00000
     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1395      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
      4      -3.4570      1.00000
      5      -0.1669      1.00000
      6       3.6393     -0.00000
      7       5.8503     -0.00000
      8       6.7125     -0.00000
      9       7.7285     -0.00000
     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1395      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
      4      -3.4570      1.00000
      5      -0.1669      1.00000
      6       3.6393     -0.00000
      7       5.8503     -0.00000
      8       6.7125     -0.00000
      9       7.7285     -0.00000
     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1395      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
      4      -3.4570      1.00000
      5      -0.1669      1.00000
      6       3.6393     -0.00000
      7       5.8503     -0.00000
      8       6.7125     -0.00000
      9       7.7285     -0.00000
     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1395      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
      4      -3.4570      1.00000
      5      -0.1669      1.00000
      6       3.6393     -0.00000
      7       5.8503     -0.00000
      8       6.7125     -0.00000
      9       7.7285     -0.00000
     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1395      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
      4      -3.4570      1.00000
      5      -0.1669      1.00000
      6       3.6393     -0.00000
      7       5.8503     -0.00000
      8       6.7125     -0.00000
      9       7.7285     -0.00000
     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1395      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
      2      -6.7852      1.00000
      3      -4.7285      1.00000
      4      -1.9569      1.00000
      5       1.2194      1.00000
      6       2.9001     -0.03482
      7       4.1512     -0.00000
      8       5.1893     -0.00000
      9       6.0567     -0.00000
     10       7.2167     -0.00000
     11       7.8616     -0.00000
     12       8.4618      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
      2      -6.7852      1.00000
      3      -4.7285      1.00000
      4      -1.9569      1.00000
      5       1.2194      1.00000
      6       2.9001     -0.03482
      7       4.1512     -0.00000
      8       5.1893     -0.00000
      9       6.0567     -0.00000
     10       7.2167     -0.00000
     11       7.8616     -0.00000
     12       8.4618      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
      2      -6.7852      1.00000
      3      -4.7285      1.00000
      4      -1.9569      1.00000
      5       1.2194      1.00000
      6       2.9001     -0.03482
      7       4.1512     -0.00000
      8       5.1893     -0.00000
      9       6.0567     -0.00000
     10       7.2167     -0.00000
     11       7.8616     -0.00000
     12       8.4618      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
      2      -6.7852      1.00000
      3      -4.7285      1.00000
      4      -1.9569      1.00000
      5       1.2194      1.00000
      6       2.9001     -0.03482
      7       4.1512     -0.00000
      8       5.1893     -0.00000
      9       6.0567     -0.00000
     10       7.2167     -0.00000
     11       7.8616     -0.00000
     12       8.4618      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
      2      -6.7852      1.00000
      3      -4.7285      1.00000
      4      -1.9569      1.00000
      5       1.2194      1.00000
      6       2.9001     -0.03482
      7       4.1512     -0.00000
      8       5.1893     -0.00000
      9       6.0567     -0.00000
     10       7.2167     -0.00000
     11       7.8616     -0.00000
     12       8.4618      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
      2      -6.7852      1.00000
      3      -4.7285      1.00000
      4      -1.9569      1.00000
      5       1.2194      1.00000
      6       2.9001     -0.03482
      7       4.1512     -0.00000
      8       5.1893     -0.00000
      9       6.0567     -0.00000
     10       7.2167     -0.00000
     11       7.8616     -0.00000
     12       8.4618      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
      2      -4.7872      1.00000
      3      -2.7369      1.00000
      4      -0.7175      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8373     -0.00082
      8       3.3976     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3508     -0.00000
     12       8.2812      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
      2      -4.7872      1.00000
      3      -2.7369      1.00000
      4      -0.7175      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8373     -0.00082
      8       3.3976     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3508     -0.00000
     12       8.2812      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
      2      -4.7872      1.00000
      3      -2.7369      1.00000
      4      -0.7175      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8373     -0.00082
      8       3.3976     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3508     -0.00000
     12       8.2812      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
      2      -4.7872      1.00000
      3      -2.7369      1.00000
      4      -0.7175      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8373     -0.00082
      8       3.3976     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3508     -0.00000
     12       8.2812      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
      2      -4.7872      1.00000
      3      -2.7369      1.00000
      4      -0.7175      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8373     -0.00082
      8       3.3976     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3508     -0.00000
     12       8.2812      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
      2      -4.7872      1.00000
      3      -2.7369      1.00000
      4      -0.7175      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8373     -0.00082
      8       3.3976     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3508     -0.00000
     12       8.2812      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5581      1.00000
      3      -2.3656      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4935      1.00649
      8       2.8783     -0.02970
      9       5.3702     -0.00000
     10       5.8584     -0.00000
     11       6.9963     -0.00000
     12       8.1149     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5581      1.00000
      3      -2.3656      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4935      1.00649
      8       2.8783     -0.02970
      9       5.3702     -0.00000
     10       5.8584     -0.00000
     11       6.9963     -0.00000
     12       8.1149     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5581      1.00000
      3      -2.3656      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
      7       2.4935      1.00649
      8       2.8783     -0.02970
      9       5.3702     -0.00000
     10       5.8584     -0.00000
     11       6.9963     -0.00000
     12       8.1149     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3445      1.00000
      2      -7.0353      1.00000
      3      -4.9801      1.00000
      4      -2.2030      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
      7       5.1174     -0.00000
      8       5.6495     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1227     -0.00000
     12       8.0118     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3445      1.00000
      2      -7.0353      1.00000
      3      -4.9801      1.00000
      4      -2.2030      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
      7       5.1174     -0.00000
      8       5.6495     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1227     -0.00000
     12       8.0118     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3445      1.00000
      2      -7.0353      1.00000
      3      -4.9801      1.00000
      4      -2.2030      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
      7       5.1174     -0.00000
      8       5.6495     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1227     -0.00000
     12       8.0118     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
      5       1.5191      1.00000
      6       2.6417      0.61021
      7       3.2138     -0.00039
      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
      5       1.5191      1.00000
      6       2.6417      0.61021
      7       3.2138     -0.00039
      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
      5       1.5191      1.00000
      6       2.6417      0.61021
      7       3.2138     -0.00039
      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
      5       1.5191      1.00000
      6       2.6417      0.61021
      7       3.2138     -0.00039
      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
      5       1.5191      1.00000
      6       2.6417      0.61021
      7       3.2138     -0.00039
      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
      5       1.5191      1.00000
      6       2.6417      0.61021
      7       3.2138     -0.00039
      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5973      1.00000
      2      -3.2970      1.00000
      3      -1.2755      1.00000
      4       0.6836      1.00000
      5       0.7726      1.00000
      6       1.3398      1.00000
      7       2.1572      1.00090
      8       2.5881      0.81058
      9       4.0072     -0.00000
     10       4.7282     -0.00000
     11       4.9239     -0.00000
     12       6.8457     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5973      1.00000
      2      -3.2970      1.00000
      3      -1.2755      1.00000
      4       0.6836      1.00000
      5       0.7726      1.00000
      6       1.3398      1.00000
      7       2.1572      1.00090
      8       2.5881      0.81058
      9       4.0072     -0.00000
     10       4.7282     -0.00000
     11       4.9239     -0.00000
     12       6.8459     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5973      1.00000
      2      -3.2970      1.00000
      3      -1.2755      1.00000
      4       0.6836      1.00000
      5       0.7726      1.00000
      6       1.3398      1.00000
      7       2.1572      1.00090
      8       2.5881      0.81058
      9       4.0072     -0.00000
     10       4.7282     -0.00000
     11       4.9239     -0.00000
     12       6.8463     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1405      1.00000
      2      -2.0631      1.00000
      3      -0.8847      1.00000
      4      -0.8412      1.00000
      5       0.5808      1.00000
      6       0.7582      1.00000
      7       1.6333      1.00000
      8       1.8585      1.00000
      9       3.9867     -0.00000
     10       4.3046     -0.00000
     11       4.6960     -0.00000
     12       6.7578     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1405      1.00000
      2      -2.0631      1.00000
      3      -0.8847      1.00000
      4      -0.8412      1.00000
      5       0.5808      1.00000
      6       0.7582      1.00000
      7       1.6333      1.00000
      8       1.8585      1.00000
      9       3.9867     -0.00000
     10       4.3046     -0.00000
     11       4.6960     -0.00000
     12       6.7578     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1405      1.00000
      2      -2.0631      1.00000
      3      -0.8847      1.00000
      4      -0.8412      1.00000
      5       0.5808      1.00000
      6       0.7582      1.00000
      7       1.6333      1.00000
      8       1.8585      1.00000
      9       3.9867     -0.00000
     10       4.3046     -0.00000
     11       4.6960     -0.00000
     12       6.7578     -0.00000
 Fermi energy:         2.6684173196

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3259      1.00000
      2     -10.0210      1.00000
      3      -7.9859      1.00000
      4      -5.2337      1.00000
      5      -1.9026      1.00000
      6       2.0395      1.00004
      7       4.5122     -0.00000
      8       6.5192     -0.00000
      9       6.7046     -0.00000
     10      10.8418      0.00000
     11      10.8463      0.00000
     12      15.5856      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0778      1.00000
      2      -9.7725      1.00000
      3      -7.7356      1.00000
      4      -4.9787      1.00000
      5      -1.6523      1.00000
      6       2.2857      1.01050
      7       4.7234     -0.00000
      8       6.7255     -0.00000
      9       6.9055     -0.00000
     10      10.9749      0.00000
     11      11.0270      0.00000
     12      12.3581      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0778      1.00000
      2      -9.7725      1.00000
      3      -7.7356      1.00000
      4      -4.9787      1.00000
      5      -1.6523      1.00000
      6       2.2857      1.01050
      7       4.7234     -0.00000
      8       6.7255     -0.00000
      9       6.9055     -0.00000
     10      10.9749      0.00000
     11      11.0270      0.00000
     12      12.3581      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0778      1.00000
      2      -9.7725      1.00000
      3      -7.7356      1.00000
      4      -4.9787      1.00000
      5      -1.6523      1.00000
      6       2.2857      1.01050
      7       4.7234     -0.00000
      8       6.7255     -0.00000
      9       6.9055     -0.00000
     10      10.9749      0.00000
     11      11.0270      0.00000
     12      12.3581      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3333      1.00000
      2      -9.0269      1.00000
      3      -6.9845      1.00000
      4      -4.2161      1.00000
      5      -0.9059      1.00000
      6       2.9896     -0.02275
      7       5.3383     -0.00000
      8       7.2781     -0.00000
      9       7.4487     -0.00000
     10       8.6175      0.00000
     11       9.4656      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3333      1.00000
      2      -9.0269      1.00000
      3      -6.9845      1.00000
      4      -4.2161      1.00000
      5      -0.9059      1.00000
      6       2.9896     -0.02275
      7       5.3383     -0.00000
      8       7.2781     -0.00000
      9       7.4487     -0.00000
     10       8.6175      0.00000
     11       9.4656      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3333      1.00000
      2      -9.0269      1.00000
      3      -6.9845      1.00000
      4      -4.2161      1.00000
      5      -0.9059      1.00000
      6       2.9896     -0.02275
      7       5.3383     -0.00000
      8       7.2781     -0.00000
      9       7.4487     -0.00000
     10       8.6175      0.00000
     11       9.4656      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0906      1.00000
      2      -7.7823      1.00000
      3      -5.7311      1.00000
      4      -2.9532      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8014     -0.00000
      8       5.8506     -0.00000
      9       6.4603     -0.00000
     10       7.6432     -0.00000
     11       8.3849      0.00000
     12       8.6532      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0906      1.00000
      2      -7.7823      1.00000
      3      -5.7311      1.00000
      4      -2.9532      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8014     -0.00000
      8       5.8506     -0.00000
      9       6.4603     -0.00000
     10       7.6432     -0.00000
     11       8.3849      0.00000
     12       8.6532      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0906      1.00000
      2      -7.7823      1.00000
      3      -5.7311      1.00000
      4      -2.9532      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8014     -0.00000
      8       5.8506     -0.00000
      9       6.4603     -0.00000
     10       7.6432     -0.00000
     11       8.3849      0.00000
     12       8.6532      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3455      1.00000
      2      -6.0353      1.00000
      3      -3.9762      1.00000
      4      -1.2433      1.00000
      5       0.8106      1.00000
      6       1.9902      1.00001
      7       2.5461      0.92447
      8       4.2800     -0.00000
      9       5.7654     -0.00000
     10       6.8303     -0.00000
     11       7.8912     -0.00000
     12       9.4585      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3455      1.00000
      2      -6.0353      1.00000
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     10       6.8303     -0.00000
     11       7.8912     -0.00000
     12       9.4831      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3455      1.00000
      2      -6.0353      1.00000
      3      -3.9762      1.00000
      4      -1.2433      1.00000
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     10       6.8303     -0.00000
     11       7.8912     -0.00000
     12       9.4604      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0918      1.00000
      2      -3.7903      1.00000
      3      -2.3469      1.00000
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     10       6.7588     -0.00000
     11       7.6693     -0.00000
     12       9.8337      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0918      1.00000
      2      -3.7903      1.00000
      3      -2.3469      1.00000
      4      -1.8296      1.00000
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     10       6.7588     -0.00000
     11       7.6693     -0.00000
     12       9.8337      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0918      1.00000
      2      -3.7903      1.00000
      3      -2.3469      1.00000
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     10       6.7588     -0.00000
     11       7.6693     -0.00000
     12       9.8337      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.2755      1.00000
      3      -7.2350      1.00000
      4      -4.4700      1.00000
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      9       7.2892     -0.00000
     10      10.4552      0.00000
     11      10.4771      0.00000
     12      11.1825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.2755      1.00000
      3      -7.2350      1.00000
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      9       7.2892     -0.00000
     10      10.4552      0.00000
     11      10.4771      0.00000
     12      11.1817      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.2755      1.00000
      3      -7.2350      1.00000
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      9       7.2892     -0.00000
     10      10.4552      0.00000
     11      10.4771      0.00000
     12      11.1855      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
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      9       7.7285     -0.00000
     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1392      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
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     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1398      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
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     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1393      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
      3      -6.2329      1.00000
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     10       7.9471     -0.00000
     11       8.2561      0.00000
     12       9.1392      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
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     10       7.9471     -0.00000
     11       8.2561      0.00000
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 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5881      1.00000
      2      -8.2806      1.00000
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     10       7.9471     -0.00000
     11       8.2561      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
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     10       7.2167     -0.00000
     11       7.8616     -0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
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     10       7.2167     -0.00000
     11       7.8616     -0.00000
     12       8.4618      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
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     10       7.2167     -0.00000
     11       7.8616     -0.00000
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 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
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     10       7.2167     -0.00000
     11       7.8616     -0.00000
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
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     10       7.2167     -0.00000
     11       7.8616     -0.00000
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0948      1.00000
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     10       7.2167     -0.00000
     11       7.8616     -0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
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     10       6.6598     -0.00000
     11       7.3508     -0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
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     10       6.6598     -0.00000
     11       7.3508     -0.00000
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
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     10       6.6598     -0.00000
     11       7.3508     -0.00000
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
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     10       6.6598     -0.00000
     11       7.3508     -0.00000
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
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     10       6.6598     -0.00000
     11       7.3508     -0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0957      1.00000
      2      -4.7872      1.00000
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     10       6.6598     -0.00000
     11       7.3508     -0.00000
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 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
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     10       5.8584     -0.00000
     11       6.9963     -0.00000
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 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5581      1.00000
      3      -2.3656      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
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     10       5.8584     -0.00000
     11       6.9963     -0.00000
     12       8.1149     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6225      1.00000
      2      -3.5581      1.00000
      3      -2.3656      1.00000
      4      -2.2771      1.00000
      5      -0.5647      1.00000
      6       0.2741      1.00000
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     10       5.8584     -0.00000
     11       6.9963     -0.00000
     12       8.1149     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3445      1.00000
      2      -7.0353      1.00000
      3      -4.9801      1.00000
      4      -2.2030      1.00000
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     10       6.5636     -0.00000
     11       7.1227     -0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3445      1.00000
      2      -7.0353      1.00000
      3      -4.9801      1.00000
      4      -2.2030      1.00000
      5       1.0317      1.00000
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     10       6.5636     -0.00000
     11       7.1227     -0.00000
     12       8.0118     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3445      1.00000
      2      -7.0353      1.00000
      3      -4.9801      1.00000
      4      -2.2030      1.00000
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      8       5.6495     -0.00000
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     10       6.5636     -0.00000
     11       7.1227     -0.00000
     12       8.0118     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
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      8       4.2651     -0.00000
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     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
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     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
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      6       2.6417      0.61021
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      8       4.2651     -0.00000
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     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
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      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
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      5       1.5191      1.00000
      6       2.6417      0.61021
      7       3.2138     -0.00039
      8       4.2651     -0.00000
      9       4.8039     -0.00000
     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.2886      1.00000
      3      -3.2313      1.00000
      4      -0.5193      1.00000
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      6       2.6417      0.61021
      7       3.2138     -0.00039
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     10       5.5791     -0.00000
     11       6.6262     -0.00000
     12       7.3634     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
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      8       3.5683     -0.00000
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     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
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      8       3.5683     -0.00000
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     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3451      1.00000
      2      -3.0490      1.00000
      3      -1.6096      1.00000
      4      -1.1091      1.00000
      5      -0.2615      1.00000
      6       1.6177      1.00000
      7       2.1359      1.00055
      8       3.5683     -0.00000
      9       4.4655     -0.00000
     10       5.0821     -0.00000
     11       5.4909     -0.00000
     12       7.0973     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5973      1.00000
      2      -3.2970      1.00000
      3      -1.2755      1.00000
      4       0.6836      1.00000
      5       0.7726      1.00000
      6       1.3398      1.00000
      7       2.1572      1.00090
      8       2.5881      0.81058
      9       4.0072     -0.00000
     10       4.7282     -0.00000
     11       4.9239     -0.00000
     12       6.8459     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5973      1.00000
      2      -3.2970      1.00000
      3      -1.2755      1.00000
      4       0.6836      1.00000
      5       0.7726      1.00000
      6       1.3398      1.00000
      7       2.1572      1.00090
      8       2.5881      0.81058
      9       4.0072     -0.00000
     10       4.7282     -0.00000
     11       4.9239     -0.00000
     12       6.8456     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5973      1.00000
      2      -3.2970      1.00000
      3      -1.2755      1.00000
      4       0.6836      1.00000
      5       0.7726      1.00000
      6       1.3398      1.00000
      7       2.1572      1.00090
      8       2.5881      0.81058
      9       4.0072     -0.00000
     10       4.7282     -0.00000
     11       4.9239     -0.00000
     12       6.8457     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1405      1.00000
      2      -2.0631      1.00000
      3      -0.8847      1.00000
      4      -0.8412      1.00000
      5       0.5808      1.00000
      6       0.7582      1.00000
      7       1.6333      1.00000
      8       1.8585      1.00000
      9       3.9867     -0.00000
     10       4.3046     -0.00000
     11       4.6960     -0.00000
     12       6.7578     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1405      1.00000
      2      -2.0631      1.00000
      3      -0.8847      1.00000
      4      -0.8412      1.00000
      5       0.5808      1.00000
      6       0.7582      1.00000
      7       1.6333      1.00000
      8       1.8585      1.00000
      9       3.9867     -0.00000
     10       4.3046     -0.00000
     11       4.6960     -0.00000
     12       6.7578     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1405      1.00000
      2      -2.0631      1.00000
      3      -0.8847      1.00000
      4      -0.8412      1.00000
      5       0.5808      1.00000
      6       0.7582      1.00000
      7       1.6333      1.00000
      8       1.8585      1.00000
      9       3.9867     -0.00000
     10       4.3046     -0.00000
     11       4.6960     -0.00000
     12       6.7578     -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  23.553  -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  23.553   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
117.891 -62.953   0.000  -0.327  -0.000  -0.000   0.015   0.000
-62.953  33.617  -0.000   0.165   0.000   0.000  -0.006  -0.000
  0.000  -0.000   2.089  -0.000  -0.000  -0.324   0.000   0.000
 -0.327   0.165  -0.000   1.637   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
  0.015  -0.006   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      0.0009: real time      0.0009
    FORHF :  cpu time     99.6761: real time    100.0458
    FORNL :  cpu time      0.1981: real time      0.1995
    FORCOR:  cpu time      1.2033: real time      1.2062
    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
 -----------------------------------------------------------------------------------------------
   -.339E-05 0.183E-05 0.155E+03   0.428E-13 0.247E-13 -.154E+03   0.377E-05 -.216E-05 -.914E+00
   -.639E-06 -.245E-06 0.509E+02   -.132E-12 -.775E-13 -.514E+02   0.728E-06 0.221E-06 0.470E+00
   0.929E-06 -.262E-07 -.511E+02   0.140E-12 0.793E-13 0.515E+02   -.876E-06 0.189E-06 -.443E+00
   -.288E-05 0.969E-06 -.155E+03   -.471E-13 -.272E-13 0.154E+03   0.348E-05 -.976E-06 0.884E+00
 -----------------------------------------------------------------------------------------------
   -.795E-05 0.173E-05 -.280E-02   0.416E-14 -.674E-15 0.000E+00   0.711E-05 -.273E-05 -.356E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.018688
      1.42873      0.82488      2.34036        -0.000001     -0.000000      0.004824
      2.85746      1.64976      4.69106        -0.000001     -0.000000      0.009293
      0.00000      0.00000      7.03732         0.000001      0.000001      0.004571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.006488


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92959607 eV

  energy  without entropy=      -10.92783913  energy(sigma->0) =      -10.92901043
 
 d Force =-0.1137545E-06[-0.510E-06, 0.282E-06]  d Energy =-0.7282228E-06 0.614E-06
 d Force = 0.8357949E-02[ 0.836E-02, 0.836E-02]  d Ewald  = 0.8357949E-02-0.341E-12


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


    POTLOK:  cpu time      1.2008: real time      1.2037


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.630E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3248
 eigenvalue spectrum of G is  0.3951  6.2545


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


    WAVPRE:  cpu time      0.0036: real time      0.0404
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0317: real time      0.0318
    POTLOK:  cpu time      1.2003: real time      1.2035
    EDDIAG:  cpu time    136.1544: real time    136.6718
    CHARGE:  cpu time      0.1029: real time      0.1034
 writing wavefunctions
     LOOP+:  cpu time   1610.6052: real time   1616.9358


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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7941: real time      0.7958
    TRIAL :  cpu time    136.4192: real time    136.9284
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.7314: real time    138.3053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3630641E-04  (-0.8749144E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025165 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.84838931
  -Hartree energ DENC   =      -502.45295869
  -exchange      EXHF   =        26.45278538
  -V(xc)+E(xc)   XCENC  =       -66.90578952
  PAW double counting   =     82812.96102355   -82732.19881968
  entropy T*S    EENTRO =        -0.00175936
  eigenvalues    EBANDS =       -34.54186760
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956260 eV

  energy without entropy =      -10.92780324  energy(sigma->0) =      -10.92897615
  exchange ACFDT corr.  =        -0.00315296  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7928: real time      0.7946
    TRIAL :  cpu time    136.1311: real time    136.6324
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.4396: real time    137.9444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2384725E-04  ( 0.9838595E-06)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025159 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.84838931
  -Hartree energ DENC   =      -502.43655036
  -exchange      EXHF   =        26.45270913
  -V(xc)+E(xc)   XCENC  =       -66.90581875
  PAW double counting   =     82813.43779129   -82732.67559079
  entropy T*S    EENTRO =        -0.00175986
  eigenvalues    EBANDS =       -34.55819007
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958645 eV

  energy without entropy =      -10.92782659  energy(sigma->0) =      -10.92899983
  exchange ACFDT corr.  =        -0.00315350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7947: real time      0.7965
    TRIAL :  cpu time    135.7401: real time    136.2594
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.0491: real time    137.5719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1427019E-05  (-0.2472797E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025156 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.84838931
  -Hartree energ DENC   =      -502.42545762
  -exchange      EXHF   =        26.45265633
  -V(xc)+E(xc)   XCENC  =       -66.90583939
  PAW double counting   =     82814.13627305   -82733.37407216
  entropy T*S    EENTRO =        -0.00175980
  eigenvalues    EBANDS =       -34.56920783
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958502 eV

  energy without entropy =      -10.92782522  energy(sigma->0) =      -10.92899842
  exchange ACFDT corr.  =        -0.00315370  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time    135.8692: real time    136.3797
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.3613: real time    135.8704
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    272.5409: real time    273.5640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7754621E-05  ( 0.5986517E-06)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025154 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.84838931
  -Hartree energ DENC   =      -502.42585713
  -exchange      EXHF   =        26.45267956
  -V(xc)+E(xc)   XCENC  =       -66.90584144
  PAW double counting   =     82814.92493419   -82734.16273866
  entropy T*S    EENTRO =        -0.00175959
  eigenvalues    EBANDS =       -34.56880767
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959278 eV

  energy without entropy =      -10.92783318  energy(sigma->0) =      -10.92900625
  exchange ACFDT corr.  =        -0.00315353  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9354


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3855       2 -70.4202       3 -70.4118       4 -70.3721
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7836     alpha+bet : -8.1680

 Fermi energy:         2.6683510910

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3261      1.00000
      2     -10.0210      1.00000
      3      -7.9861      1.00000
      4      -5.2337      1.00000
      5      -1.9026      1.00000
      6       2.0397      1.00004
      7       4.5124     -0.00000
      8       6.5193     -0.00000
      9       6.7049     -0.00000
     10      10.8420      0.00000
     11      10.8464      0.00000
     12      15.5868      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0780      1.00000
      2      -9.7726      1.00000
      3      -7.7358      1.00000
      4      -4.9786      1.00000
      5      -1.6524      1.00000
      6       2.2859      1.01052
      7       4.7236     -0.00000
      8       6.7256     -0.00000
      9       6.9058     -0.00000
     10      10.9750      0.00000
     11      11.0272      0.00000
     12      12.3579      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0780      1.00000
      2      -9.7726      1.00000
      3      -7.7358      1.00000
      4      -4.9786      1.00000
      5      -1.6524      1.00000
      6       2.2859      1.01052
      7       4.7236     -0.00000
      8       6.7256     -0.00000
      9       6.9058     -0.00000
     10      10.9750      0.00000
     11      11.0272      0.00000
     12      12.3579      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0780      1.00000
      2      -9.7726      1.00000
      3      -7.7358      1.00000
      4      -4.9786      1.00000
      5      -1.6524      1.00000
      6       2.2859      1.01052
      7       4.7236     -0.00000
      8       6.7256     -0.00000
      9       6.9058     -0.00000
     10      10.9750      0.00000
     11      11.0272      0.00000
     12      12.3579      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3334      1.00000
      2      -9.0269      1.00000
      3      -6.9847      1.00000
      4      -4.2160      1.00000
      5      -0.9059      1.00000
      6       2.9897     -0.02272
      7       5.3384     -0.00000
      8       7.2782     -0.00000
      9       7.4490     -0.00000
     10       8.6174      0.00000
     11       9.4655      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3334      1.00000
      2      -9.0269      1.00000
      3      -6.9847      1.00000
      4      -4.2160      1.00000
      5      -0.9059      1.00000
      6       2.9897     -0.02272
      7       5.3384     -0.00000
      8       7.2782     -0.00000
      9       7.4490     -0.00000
     10       8.6174      0.00000
     11       9.4655      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3334      1.00000
      2      -9.0269      1.00000
      3      -6.9847      1.00000
      4      -4.2160      1.00000
      5      -0.9059      1.00000
      6       2.9897     -0.02272
      7       5.3384     -0.00000
      8       7.2782     -0.00000
      9       7.4490     -0.00000
     10       8.6174      0.00000
     11       9.4655      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0908      1.00000
      2      -7.7823      1.00000
      3      -5.7312      1.00000
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      7       4.8013     -0.00000
      8       5.8506     -0.00000
      9       6.4604     -0.00000
     10       7.6430     -0.00000
     11       8.3851      0.00000
     12       8.6534      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0908      1.00000
      2      -7.7823      1.00000
      3      -5.7312      1.00000
      4      -2.9531      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
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      8       5.8506     -0.00000
      9       6.4604     -0.00000
     10       7.6430     -0.00000
     11       8.3851      0.00000
     12       8.6534      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0908      1.00000
      2      -7.7823      1.00000
      3      -5.7312      1.00000
      4      -2.9531      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8013     -0.00000
      8       5.8506     -0.00000
      9       6.4604     -0.00000
     10       7.6430     -0.00000
     11       8.3851      0.00000
     12       8.6534      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3457      1.00000
      2      -6.0353      1.00000
      3      -3.9764      1.00000
      4      -1.2432      1.00000
      5       0.8104      1.00000
      6       1.9901      1.00001
      7       2.5461      0.92441
      8       4.2798     -0.00000
      9       5.7656     -0.00000
     10       6.8304     -0.00000
     11       7.8914     -0.00000
     12       9.4780      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3457      1.00000
      2      -6.0353      1.00000
      3      -3.9764      1.00000
      4      -1.2432      1.00000
      5       0.8104      1.00000
      6       1.9901      1.00001
      7       2.5461      0.92441
      8       4.2798     -0.00000
      9       5.7656     -0.00000
     10       6.8304     -0.00000
     11       7.8914     -0.00000
     12       9.4856      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3457      1.00000
      2      -6.0353      1.00000
      3      -3.9764      1.00000
      4      -1.2432      1.00000
      5       0.8104      1.00000
      6       1.9901      1.00001
      7       2.5461      0.92441
      8       4.2798     -0.00000
      9       5.7656     -0.00000
     10       6.8304     -0.00000
     11       7.8914     -0.00000
     12       9.6246      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0920      1.00000
      2      -3.7903      1.00000
      3      -2.3470      1.00000
      4      -1.8298      1.00000
      5      -0.9885      1.00000
      6       0.9233      1.00000
      7       1.5154      1.00000
      8       3.8731     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6694     -0.00000
     12       9.8335      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0920      1.00000
      2      -3.7903      1.00000
      3      -2.3470      1.00000
      4      -1.8298      1.00000
      5      -0.9885      1.00000
      6       0.9233      1.00000
      7       1.5154      1.00000
      8       3.8731     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6694     -0.00000
     12       9.8335      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0920      1.00000
      2      -3.7903      1.00000
      3      -2.3470      1.00000
      4      -1.8298      1.00000
      5      -0.9885      1.00000
      6       0.9233      1.00000
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      8       3.8731     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6694     -0.00000
     12       9.8335      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5817      1.00000
      2      -9.2756      1.00000
      3      -7.2351      1.00000
      4      -4.4699      1.00000
      5      -1.1539      1.00000
      6       2.7613      0.14963
      7       5.1388     -0.00000
      8       7.1275     -0.00000
      9       7.2895     -0.00000
     10      10.4550      0.00000
     11      10.4769      0.00000
     12      11.1817      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5817      1.00000
      2      -9.2756      1.00000
      3      -7.2351      1.00000
      4      -4.4699      1.00000
      5      -1.1539      1.00000
      6       2.7613      0.14963
      7       5.1388     -0.00000
      8       7.1275     -0.00000
      9       7.2895     -0.00000
     10      10.4550      0.00000
     11      10.4769      0.00000
     12      11.2442      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5817      1.00000
      2      -9.2756      1.00000
      3      -7.2351      1.00000
      4      -4.4699      1.00000
      5      -1.1539      1.00000
      6       2.7613      0.14963
      7       5.1388     -0.00000
      8       7.1275     -0.00000
      9       7.2895     -0.00000
     10      10.4550      0.00000
     11      10.4769      0.00000
     12      11.1860      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
      4      -3.4569      1.00000
      5      -0.1670      1.00000
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      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1393      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
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      8       6.7124     -0.00000
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     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1393      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
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      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1393      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
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      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1393      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
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      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1393      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
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      5      -0.1670      1.00000
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     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1393      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
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     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
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      5       1.2194      1.00000
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     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
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     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
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     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
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      8       5.1894     -0.00000
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     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
      6       2.8999     -0.03479
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      8       5.1894     -0.00000
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     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
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      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2812      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
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      5      -0.0469      1.00000
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      8       3.3975     -0.00000
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     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2812      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
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      5      -0.0469      1.00000
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      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2812      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2812      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2812      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
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      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2812      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6227      1.00000
      2      -3.5583      1.00000
      3      -2.3656      1.00000
      4      -2.2772      1.00000
      5      -0.5649      1.00000
      6       0.2739      1.00000
      7       2.4936      1.00642
      8       2.8783     -0.02971
      9       5.3701     -0.00000
     10       5.8584     -0.00000
     11       6.9962     -0.00000
     12       8.1149     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6227      1.00000
      2      -3.5583      1.00000
      3      -2.3656      1.00000
      4      -2.2772      1.00000
      5      -0.5649      1.00000
      6       0.2739      1.00000
      7       2.4936      1.00642
      8       2.8783     -0.02971
      9       5.3701     -0.00000
     10       5.8584     -0.00000
     11       6.9962     -0.00000
     12       8.1149     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6227      1.00000
      2      -3.5583      1.00000
      3      -2.3656      1.00000
      4      -2.2772      1.00000
      5      -0.5649      1.00000
      6       0.2739      1.00000
      7       2.4936      1.00642
      8       2.8783     -0.02971
      9       5.3701     -0.00000
     10       5.8584     -0.00000
     11       6.9962     -0.00000
     12       8.1149     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3447      1.00000
      2      -7.0353      1.00000
      3      -4.9803      1.00000
      4      -2.2029      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
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      8       5.6494     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1229     -0.00000
     12       8.0116     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3447      1.00000
      2      -7.0353      1.00000
      3      -4.9803      1.00000
      4      -2.2029      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
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      8       5.6494     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1229     -0.00000
     12       8.0116     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3447      1.00000
      2      -7.0353      1.00000
      3      -4.9803      1.00000
      4      -2.2029      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
      7       5.1173     -0.00000
      8       5.6494     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1229     -0.00000
     12       8.0116     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2650     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2650     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5974      1.00000
      2      -3.2971      1.00000
      3      -1.2757      1.00000
      4       0.6834      1.00000
      5       0.7724      1.00000
      6       1.3397      1.00000
      7       2.1572      1.00090
      8       2.5880      0.81049
      9       4.0070     -0.00000
     10       4.7282     -0.00000
     11       4.9238     -0.00000
     12       6.8458     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5974      1.00000
      2      -3.2971      1.00000
      3      -1.2757      1.00000
      4       0.6834      1.00000
      5       0.7724      1.00000
      6       1.3397      1.00000
      7       2.1572      1.00090
      8       2.5880      0.81049
      9       4.0070     -0.00000
     10       4.7282     -0.00000
     11       4.9238     -0.00000
     12       6.8459     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5974      1.00000
      2      -3.2971      1.00000
      3      -1.2757      1.00000
      4       0.6834      1.00000
      5       0.7724      1.00000
      6       1.3397      1.00000
      7       2.1572      1.00090
      8       2.5880      0.81049
      9       4.0070     -0.00000
     10       4.7282     -0.00000
     11       4.9238     -0.00000
     12       6.8463     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1406      1.00000
      2      -2.0633      1.00000
      3      -0.8846      1.00000
      4      -0.8414      1.00000
      5       0.5807      1.00000
      6       0.7579      1.00000
      7       1.6332      1.00000
      8       1.8583      1.00000
      9       3.9866     -0.00000
     10       4.3047     -0.00000
     11       4.6960     -0.00000
     12       6.7579     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1406      1.00000
      2      -2.0633      1.00000
      3      -0.8846      1.00000
      4      -0.8414      1.00000
      5       0.5807      1.00000
      6       0.7579      1.00000
      7       1.6332      1.00000
      8       1.8583      1.00000
      9       3.9866     -0.00000
     10       4.3047     -0.00000
     11       4.6960     -0.00000
     12       6.7579     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1406      1.00000
      2      -2.0633      1.00000
      3      -0.8846      1.00000
      4      -0.8414      1.00000
      5       0.5807      1.00000
      6       0.7579      1.00000
      7       1.6332      1.00000
      8       1.8583      1.00000
      9       3.9866     -0.00000
     10       4.3047     -0.00000
     11       4.6960     -0.00000
     12       6.7579     -0.00000
 Fermi energy:         2.6683510910

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3261      1.00000
      2     -10.0210      1.00000
      3      -7.9861      1.00000
      4      -5.2337      1.00000
      5      -1.9026      1.00000
      6       2.0397      1.00004
      7       4.5124     -0.00000
      8       6.5193     -0.00000
      9       6.7049     -0.00000
     10      10.8420      0.00000
     11      10.8464      0.00000
     12      15.5857      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0780      1.00000
      2      -9.7726      1.00000
      3      -7.7358      1.00000
      4      -4.9786      1.00000
      5      -1.6524      1.00000
      6       2.2859      1.01052
      7       4.7236     -0.00000
      8       6.7256     -0.00000
      9       6.9058     -0.00000
     10      10.9750      0.00000
     11      11.0272      0.00000
     12      12.3579      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0780      1.00000
      2      -9.7726      1.00000
      3      -7.7358      1.00000
      4      -4.9786      1.00000
      5      -1.6524      1.00000
      6       2.2859      1.01052
      7       4.7236     -0.00000
      8       6.7256     -0.00000
      9       6.9058     -0.00000
     10      10.9750      0.00000
     11      11.0272      0.00000
     12      12.3579      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0780      1.00000
      2      -9.7726      1.00000
      3      -7.7358      1.00000
      4      -4.9786      1.00000
      5      -1.6524      1.00000
      6       2.2859      1.01052
      7       4.7236     -0.00000
      8       6.7256     -0.00000
      9       6.9058     -0.00000
     10      10.9750      0.00000
     11      11.0272      0.00000
     12      12.3579      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3334      1.00000
      2      -9.0269      1.00000
      3      -6.9847      1.00000
      4      -4.2160      1.00000
      5      -0.9059      1.00000
      6       2.9897     -0.02272
      7       5.3384     -0.00000
      8       7.2782     -0.00000
      9       7.4490     -0.00000
     10       8.6174      0.00000
     11       9.4655      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3334      1.00000
      2      -9.0269      1.00000
      3      -6.9847      1.00000
      4      -4.2160      1.00000
      5      -0.9059      1.00000
      6       2.9897     -0.02272
      7       5.3384     -0.00000
      8       7.2782     -0.00000
      9       7.4490     -0.00000
     10       8.6174      0.00000
     11       9.4655      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3334      1.00000
      2      -9.0269      1.00000
      3      -6.9847      1.00000
      4      -4.2160      1.00000
      5      -0.9059      1.00000
      6       2.9897     -0.02272
      7       5.3384     -0.00000
      8       7.2782     -0.00000
      9       7.4490     -0.00000
     10       8.6174      0.00000
     11       9.4655      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0908      1.00000
      2      -7.7823      1.00000
      3      -5.7312      1.00000
      4      -2.9531      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8013     -0.00000
      8       5.8506     -0.00000
      9       6.4604     -0.00000
     10       7.6430     -0.00000
     11       8.3851      0.00000
     12       8.6534      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0908      1.00000
      2      -7.7823      1.00000
      3      -5.7312      1.00000
      4      -2.9531      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8013     -0.00000
      8       5.8506     -0.00000
      9       6.4604     -0.00000
     10       7.6430     -0.00000
     11       8.3851      0.00000
     12       8.6534      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0908      1.00000
      2      -7.7823      1.00000
      3      -5.7312      1.00000
      4      -2.9531      1.00000
      5       0.3140      1.00000
      6       3.8563     -0.00000
      7       4.8013     -0.00000
      8       5.8506     -0.00000
      9       6.4604     -0.00000
     10       7.6430     -0.00000
     11       8.3851      0.00000
     12       8.6534      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3457      1.00000
      2      -6.0353      1.00000
      3      -3.9764      1.00000
      4      -1.2432      1.00000
      5       0.8104      1.00000
      6       1.9901      1.00001
      7       2.5461      0.92441
      8       4.2798     -0.00000
      9       5.7656     -0.00000
     10       6.8304     -0.00000
     11       7.8914     -0.00000
     12       9.4581      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3457      1.00000
      2      -6.0353      1.00000
      3      -3.9764      1.00000
      4      -1.2432      1.00000
      5       0.8104      1.00000
      6       1.9901      1.00001
      7       2.5461      0.92441
      8       4.2798     -0.00000
      9       5.7656     -0.00000
     10       6.8304     -0.00000
     11       7.8914     -0.00000
     12       9.4783      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3457      1.00000
      2      -6.0353      1.00000
      3      -3.9764      1.00000
      4      -1.2432      1.00000
      5       0.8104      1.00000
      6       1.9901      1.00001
      7       2.5461      0.92441
      8       4.2798     -0.00000
      9       5.7656     -0.00000
     10       6.8304     -0.00000
     11       7.8914     -0.00000
     12       9.4597      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0920      1.00000
      2      -3.7903      1.00000
      3      -2.3470      1.00000
      4      -1.8298      1.00000
      5      -0.9885      1.00000
      6       0.9233      1.00000
      7       1.5154      1.00000
      8       3.8731     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6694     -0.00000
     12       9.8335      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0920      1.00000
      2      -3.7903      1.00000
      3      -2.3470      1.00000
      4      -1.8298      1.00000
      5      -0.9885      1.00000
      6       0.9233      1.00000
      7       1.5154      1.00000
      8       3.8731     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6694     -0.00000
     12       9.8335      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0920      1.00000
      2      -3.7903      1.00000
      3      -2.3470      1.00000
      4      -1.8298      1.00000
      5      -0.9885      1.00000
      6       0.9233      1.00000
      7       1.5154      1.00000
      8       3.8731     -0.00000
      9       4.2834     -0.00000
     10       6.7588     -0.00000
     11       7.6694     -0.00000
     12       9.8335      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5817      1.00000
      2      -9.2756      1.00000
      3      -7.2351      1.00000
      4      -4.4699      1.00000
      5      -1.1539      1.00000
      6       2.7613      0.14963
      7       5.1388     -0.00000
      8       7.1275     -0.00000
      9       7.2895     -0.00000
     10      10.4550      0.00000
     11      10.4769      0.00000
     12      11.1825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5817      1.00000
      2      -9.2756      1.00000
      3      -7.2351      1.00000
      4      -4.4699      1.00000
      5      -1.1539      1.00000
      6       2.7613      0.14963
      7       5.1388     -0.00000
      8       7.1275     -0.00000
      9       7.2895     -0.00000
     10      10.4550      0.00000
     11      10.4769      0.00000
     12      11.1818      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5817      1.00000
      2      -9.2756      1.00000
      3      -7.2351      1.00000
      4      -4.4699      1.00000
      5      -1.1539      1.00000
      6       2.7613      0.14963
      7       5.1388     -0.00000
      8       7.1275     -0.00000
      9       7.2895     -0.00000
     10      10.4550      0.00000
     11      10.4769      0.00000
     12      11.1854      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
      4      -3.4569      1.00000
      5      -0.1670      1.00000
      6       3.6394     -0.00000
      7       5.8504     -0.00000
      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1390      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
      4      -3.4569      1.00000
      5      -0.1670      1.00000
      6       3.6394     -0.00000
      7       5.8504     -0.00000
      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1395      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
      4      -3.4569      1.00000
      5      -0.1670      1.00000
      6       3.6394     -0.00000
      7       5.8504     -0.00000
      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1392      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
      4      -3.4569      1.00000
      5      -0.1670      1.00000
      6       3.6394     -0.00000
      7       5.8504     -0.00000
      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1390      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
      4      -3.4569      1.00000
      5      -0.1670      1.00000
      6       3.6394     -0.00000
      7       5.8504     -0.00000
      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1388      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5883      1.00000
      2      -8.2807      1.00000
      3      -6.2331      1.00000
      4      -3.4569      1.00000
      5      -0.1670      1.00000
      6       3.6394     -0.00000
      7       5.8504     -0.00000
      8       6.7124     -0.00000
      9       7.7285     -0.00000
     10       7.9472     -0.00000
     11       8.2563      0.00000
     12       9.1391      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
      6       2.8999     -0.03479
      7       4.1512     -0.00000
      8       5.1894     -0.00000
      9       6.0566     -0.00000
     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
      6       2.8999     -0.03479
      7       4.1512     -0.00000
      8       5.1894     -0.00000
      9       6.0566     -0.00000
     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
      6       2.8999     -0.03479
      7       4.1512     -0.00000
      8       5.1894     -0.00000
      9       6.0566     -0.00000
     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
      6       2.8999     -0.03479
      7       4.1512     -0.00000
      8       5.1894     -0.00000
      9       6.0566     -0.00000
     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
      6       2.8999     -0.03479
      7       4.1512     -0.00000
      8       5.1894     -0.00000
      9       6.0566     -0.00000
     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0950      1.00000
      2      -6.7852      1.00000
      3      -4.7287      1.00000
      4      -1.9568      1.00000
      5       1.2194      1.00000
      6       2.8999     -0.03479
      7       4.1512     -0.00000
      8       5.1894     -0.00000
      9       6.0566     -0.00000
     10       7.2168     -0.00000
     11       7.8615     -0.00000
     12       8.4619      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2811      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2811      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2811      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2811      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2811      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0959      1.00000
      2      -4.7873      1.00000
      3      -2.7371      1.00000
      4      -0.7176      1.00000
      5      -0.0469      1.00000
      6       1.0147      1.00000
      7       2.8371     -0.00072
      8       3.3975     -0.00000
      9       5.3886     -0.00000
     10       6.6598     -0.00000
     11       7.3507     -0.00000
     12       8.2811      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6227      1.00000
      2      -3.5583      1.00000
      3      -2.3656      1.00000
      4      -2.2772      1.00000
      5      -0.5649      1.00000
      6       0.2739      1.00000
      7       2.4936      1.00642
      8       2.8783     -0.02971
      9       5.3701     -0.00000
     10       5.8584     -0.00000
     11       6.9962     -0.00000
     12       8.1149     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6227      1.00000
      2      -3.5583      1.00000
      3      -2.3656      1.00000
      4      -2.2772      1.00000
      5      -0.5649      1.00000
      6       0.2739      1.00000
      7       2.4936      1.00642
      8       2.8783     -0.02971
      9       5.3701     -0.00000
     10       5.8584     -0.00000
     11       6.9962     -0.00000
     12       8.1149     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6227      1.00000
      2      -3.5583      1.00000
      3      -2.3656      1.00000
      4      -2.2772      1.00000
      5      -0.5649      1.00000
      6       0.2739      1.00000
      7       2.4936      1.00642
      8       2.8783     -0.02971
      9       5.3701     -0.00000
     10       5.8584     -0.00000
     11       6.9962     -0.00000
     12       8.1149     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3447      1.00000
      2      -7.0353      1.00000
      3      -4.9803      1.00000
      4      -2.2029      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
      7       5.1173     -0.00000
      8       5.6494     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1229     -0.00000
     12       8.0116     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3447      1.00000
      2      -7.0353      1.00000
      3      -4.9803      1.00000
      4      -2.2029      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
      7       5.1173     -0.00000
      8       5.6494     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1229     -0.00000
     12       8.0116     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3447      1.00000
      2      -7.0353      1.00000
      3      -4.9803      1.00000
      4      -2.2029      1.00000
      5       1.0317      1.00000
      6       4.3938     -0.00000
      7       5.1173     -0.00000
      8       5.6494     -0.00000
      9       6.3921     -0.00000
     10       6.5636     -0.00000
     11       7.1229     -0.00000
     12       8.0116     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2650     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5983      1.00000
      2      -5.2887      1.00000
      3      -3.2315      1.00000
      4      -0.5192      1.00000
      5       1.5189      1.00000
      6       2.6417      0.61038
      7       3.2138     -0.00039
      8       4.2649     -0.00000
      9       4.8037     -0.00000
     10       5.5790     -0.00000
     11       6.6264     -0.00000
     12       7.3633     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3453      1.00000
      2      -3.0490      1.00000
      3      -1.6097      1.00000
      4      -1.1093      1.00000
      5      -0.2615      1.00000
      6       1.6176      1.00000
      7       2.1359      1.00055
      8       3.5682     -0.00000
      9       4.4655     -0.00000
     10       5.0820     -0.00000
     11       5.4909     -0.00000
     12       7.0972     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5974      1.00000
      2      -3.2971      1.00000
      3      -1.2757      1.00000
      4       0.6834      1.00000
      5       0.7724      1.00000
      6       1.3397      1.00000
      7       2.1572      1.00090
      8       2.5880      0.81049
      9       4.0070     -0.00000
     10       4.7282     -0.00000
     11       4.9238     -0.00000
     12       6.8459     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5974      1.00000
      2      -3.2971      1.00000
      3      -1.2757      1.00000
      4       0.6834      1.00000
      5       0.7724      1.00000
      6       1.3397      1.00000
      7       2.1572      1.00090
      8       2.5880      0.81049
      9       4.0070     -0.00000
     10       4.7282     -0.00000
     11       4.9238     -0.00000
     12       6.8457     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5974      1.00000
      2      -3.2971      1.00000
      3      -1.2757      1.00000
      4       0.6834      1.00000
      5       0.7724      1.00000
      6       1.3397      1.00000
      7       2.1572      1.00090
      8       2.5880      0.81049
      9       4.0070     -0.00000
     10       4.7282     -0.00000
     11       4.9238     -0.00000
     12       6.8458     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1406      1.00000
      2      -2.0633      1.00000
      3      -0.8846      1.00000
      4      -0.8414      1.00000
      5       0.5807      1.00000
      6       0.7579      1.00000
      7       1.6332      1.00000
      8       1.8583      1.00000
      9       3.9866     -0.00000
     10       4.3047     -0.00000
     11       4.6960     -0.00000
     12       6.7579     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1406      1.00000
      2      -2.0633      1.00000
      3      -0.8846      1.00000
      4      -0.8414      1.00000
      5       0.5807      1.00000
      6       0.7579      1.00000
      7       1.6332      1.00000
      8       1.8583      1.00000
      9       3.9866     -0.00000
     10       4.3047     -0.00000
     11       4.6960     -0.00000
     12       6.7579     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1406      1.00000
      2      -2.0633      1.00000
      3      -0.8846      1.00000
      4      -0.8414      1.00000
      5       0.5807      1.00000
      6       0.7579      1.00000
      7       1.6332      1.00000
      8       1.8583      1.00000
      9       3.9866     -0.00000
     10       4.3047     -0.00000
     11       4.6960     -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
  8.084  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
117.892 -62.954   0.000  -0.326  -0.000  -0.000   0.015   0.000
-62.954  33.617  -0.000   0.165   0.000   0.000  -0.006  -0.000
  0.000  -0.000   2.089  -0.000  -0.000  -0.324   0.000   0.000
 -0.326   0.165  -0.000   1.637  -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
  0.015  -0.006   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      0.0009: real time      0.0009
    FORHF :  cpu time     99.5637: real time     99.9286
    FORNL :  cpu time      0.1972: real time      0.1986
    FORCOR:  cpu time      1.2027: real time      1.2054
    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
 -----------------------------------------------------------------------------------------------
   -.193E-05 0.150E-05 0.155E+03   0.440E-13 0.254E-13 -.154E+03   0.196E-05 -.177E-05 -.916E+00
   -.968E-06 -.296E-07 0.510E+02   -.135E-12 -.810E-13 -.514E+02   0.125E-05 0.165E-06 0.473E+00
   -.117E-06 -.262E-06 -.511E+02   0.142E-12 0.799E-13 0.516E+02   0.354E-06 0.496E-06 -.437E+00
   -.189E-05 0.649E-06 -.155E+03   -.466E-13 -.250E-13 0.154E+03   0.223E-05 -.570E-06 0.884E+00
 -----------------------------------------------------------------------------------------------
   -.759E-05 0.556E-06 0.234E-01   0.416E-14 -.674E-15 0.000E+00   0.579E-05 -.168E-05 0.384E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.027236
      1.42873      0.82488      2.34015        -0.000001     -0.000000      0.013721
      2.85746      1.64976      4.69073        -0.000001     -0.000000      0.018036
      0.00000      0.00000      7.03721         0.000001      0.000000     -0.004522
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.027672


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92959278 eV

  energy  without entropy=      -10.92783318  energy(sigma->0) =      -10.92900625
 
 d Force =-0.6519594E-05[-0.843E-05,-0.461E-05]  d Energy =-0.3297292E-05-0.322E-05
 d Force =-0.2294164E-01[-0.229E-01,-0.229E-01]  d Ewald  =-0.2294164E-01-0.250E-11


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


    POTLOK:  cpu time      1.2007: real time      1.2034


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.258E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3318
 eigenvalue spectrum of G is  0.3318


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


    WAVPRE:  cpu time      0.0036: real time      0.0653
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2024: real time      1.2052
    EDDIAG:  cpu time    135.9765: real time    136.4949
    CHARGE:  cpu time      0.1033: real time      0.1038
 writing wavefunctions
     LOOP+:  cpu time    924.6977: real time    928.4804


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


    POTLOK:  cpu time      0.4092: real time      0.4105
    SETDIJ:  cpu time      0.7934: real time      0.7949
    TRIAL :  cpu time    136.3112: real time    136.8397
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    137.6213: real time    138.2365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6754593E-03  (-0.1996195E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025199 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.36675312
  -exchange      EXHF   =        26.45228436
  -V(xc)+E(xc)   XCENC  =       -66.90595845
  PAW double counting   =     82813.13365382   -82732.37133353
  entropy T*S    EENTRO =        -0.00176142
  eigenvalues    EBANDS =       -34.52740000
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92890956 eV

  energy without entropy =      -10.92714814  energy(sigma->0) =      -10.92832242
  exchange ACFDT corr.  =        -0.00315524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7932: real time      0.7948
    TRIAL :  cpu time    136.3473: real time    136.8777
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1044: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time    137.6559: real time    138.1895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5346731E-03  ( 0.3450701E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025196 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.34057091
  -exchange      EXHF   =        26.45211028
  -V(xc)+E(xc)   XCENC  =       -66.90601770
  PAW double counting   =     82813.85152682   -82733.08921594
  entropy T*S    EENTRO =        -0.00176289
  eigenvalues    EBANDS =       -34.55387541
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92944424 eV

  energy without entropy =      -10.92768135  energy(sigma->0) =      -10.92885661
  exchange ACFDT corr.  =        -0.00315311  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7915: real time      0.7932
    TRIAL :  cpu time    136.2590: real time    136.7818
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    137.5649: real time    138.0910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4108033E-04  (-0.5575162E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025197 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.32345749
  -exchange      EXHF   =        26.45197190
  -V(xc)+E(xc)   XCENC  =       -66.90606428
  PAW double counting   =     82814.41706022   -82733.65476668
  entropy T*S    EENTRO =        -0.00176459
  eigenvalues    EBANDS =       -34.57074398
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92940316 eV

  energy without entropy =      -10.92763856  energy(sigma->0) =      -10.92881496
  exchange ACFDT corr.  =        -0.00315394  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4108
    SETDIJ:  cpu time      0.7907: real time      0.7923
    TRIAL :  cpu time    136.0880: real time    136.6265
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.3940: real time    137.9361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1687445E-03  ( 0.2095037E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025198 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.32451209
  -exchange      EXHF   =        26.45193603
  -V(xc)+E(xc)   XCENC  =       -66.90607624
  PAW double counting   =     82814.99429795   -82734.23202478
  entropy T*S    EENTRO =        -0.00176503
  eigenvalues    EBANDS =       -34.56978822
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92957190 eV

  energy without entropy =      -10.92780687  energy(sigma->0) =      -10.92898356
  exchange ACFDT corr.  =        -0.00315542  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4106
    SETDIJ:  cpu time      0.7925: real time      0.7941
    TRIAL :  cpu time    135.6611: real time    136.1851
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.9681: real time    137.4955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2558317E-04  (-0.1537462E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025197 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.33308683
  -exchange      EXHF   =        26.45195645
  -V(xc)+E(xc)   XCENC  =       -66.90606775
  PAW double counting   =     82815.92085332   -82735.15859584
  entropy T*S    EENTRO =        -0.00176469
  eigenvalues    EBANDS =       -34.56120067
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92954632 eV

  energy without entropy =      -10.92778163  energy(sigma->0) =      -10.92895809
  exchange ACFDT corr.  =        -0.00315586  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4097
    SETDIJ:  cpu time      0.7944: real time      0.7960
    TRIAL :  cpu time    135.7357: real time    136.2819
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.0444: real time    137.5939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5264653E-04  ( 0.7451593E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025195 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.33818463
  -exchange      EXHF   =        26.45197765
  -V(xc)+E(xc)   XCENC  =       -66.90605875
  PAW double counting   =     82817.06961850   -82736.30737798
  entropy T*S    EENTRO =        -0.00176494
  eigenvalues    EBANDS =       -34.55616910
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959896 eV

  energy without entropy =      -10.92783402  energy(sigma->0) =      -10.92901065
  exchange ACFDT corr.  =        -0.00315542  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7930: real time      0.7945
    TRIAL :  cpu time    136.0665: real time    136.6020
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    137.3747: real time    137.9134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1046719E-04  (-0.4240755E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025191 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.33770563
  -exchange      EXHF   =        26.45198013
  -V(xc)+E(xc)   XCENC  =       -66.90605658
  PAW double counting   =     82818.13394233   -82737.37171066
  entropy T*S    EENTRO =        -0.00176555
  eigenvalues    EBANDS =       -34.55663318
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958850 eV

  energy without entropy =      -10.92782295  energy(sigma->0) =      -10.92899998
  exchange ACFDT corr.  =        -0.00315553  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7940: real time      0.7954
    TRIAL :  cpu time    135.8824: real time    136.3991
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.1910: real time    137.7108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1620735E-04  ( 0.2193962E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025187 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.33487374
  -exchange      EXHF   =        26.45197073
  -V(xc)+E(xc)   XCENC  =       -66.90605909
  PAW double counting   =     82819.04927074   -82738.28703888
  entropy T*S    EENTRO =        -0.00176598
  eigenvalues    EBANDS =       -34.55946896
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92960470 eV

  energy without entropy =      -10.92783872  energy(sigma->0) =      -10.92901604
  exchange ACFDT corr.  =        -0.00315596  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time    135.8058: real time    136.3159
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.1136: real time    137.6271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3719812E-05  (-0.1143115E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025184 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.33319205
  -exchange      EXHF   =        26.45196276
  -V(xc)+E(xc)   XCENC  =       -66.90606106
  PAW double counting   =     82819.83585753   -82739.07362647
  entropy T*S    EENTRO =        -0.00176617
  eigenvalues    EBANDS =       -34.56113575
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92960098 eV

  energy without entropy =      -10.92783481  energy(sigma->0) =      -10.92901226
  exchange ACFDT corr.  =        -0.00315622  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4092
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time    135.9431: real time    136.4611
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.7517: real time    136.2482
    CHARGE:  cpu time      0.1027: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    272.9995: real time    274.0176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4830000E-05  ( 0.4987397E-06)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025182 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.74892689
  -Hartree energ DENC   =      -502.33343369
  -exchange      EXHF   =        26.45196131
  -V(xc)+E(xc)   XCENC  =       -66.90606093
  PAW double counting   =     82820.52333173   -82739.76110756
  entropy T*S    EENTRO =        -0.00176638
  eigenvalues    EBANDS =       -34.56088980
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92960581 eV

  energy without entropy =      -10.92783944  energy(sigma->0) =      -10.92901702
  exchange ACFDT corr.  =        -0.00315627  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0608


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3804       2 -70.4168       3 -70.4133       4 -70.3774
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7837     alpha+bet : -8.1680

 Fermi energy:         2.6683819351

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3245      1.00000
      2     -10.0207      1.00000
      3      -7.9855      1.00000
      4      -5.2339      1.00000
      5      -1.9025      1.00000
      6       2.0389      1.00004
      7       4.5117     -0.00000
      8       6.5188     -0.00000
      9       6.7043     -0.00000
     10      10.8416      0.00000
     11      10.8460      0.00000
     12      15.5884      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7722      1.00000
      3      -7.7352      1.00000
      4      -4.9788      1.00000
      5      -1.6522      1.00000
      6       2.2851      1.01039
      7       4.7229     -0.00000
      8       6.7252     -0.00000
      9       6.9052     -0.00000
     10      10.9746      0.00000
     11      11.0269      0.00000
     12      12.3593      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7722      1.00000
      3      -7.7352      1.00000
      4      -4.9788      1.00000
      5      -1.6522      1.00000
      6       2.2851      1.01039
      7       4.7229     -0.00000
      8       6.7252     -0.00000
      9       6.9052     -0.00000
     10      10.9746      0.00000
     11      11.0269      0.00000
     12      12.3593      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7722      1.00000
      3      -7.7352      1.00000
      4      -4.9788      1.00000
      5      -1.6522      1.00000
      6       2.2851      1.01039
      7       4.7229     -0.00000
      8       6.7252     -0.00000
      9       6.9052     -0.00000
     10      10.9746      0.00000
     11      11.0269      0.00000
     12      12.3593      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3318      1.00000
      2      -9.0266      1.00000
      3      -6.9841      1.00000
      4      -4.2162      1.00000
      5      -0.9058      1.00000
      6       2.9890     -0.02289
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4485     -0.00000
     10       8.6186      0.00000
     11       9.4659      0.00000
     12      11.1687      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3318      1.00000
      2      -9.0266      1.00000
      3      -6.9841      1.00000
      4      -4.2162      1.00000
      5      -0.9058      1.00000
      6       2.9890     -0.02289
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4485     -0.00000
     10       8.6186      0.00000
     11       9.4659      0.00000
     12      11.1687      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3318      1.00000
      2      -9.0266      1.00000
      3      -6.9841      1.00000
      4      -4.2162      1.00000
      5      -0.9058      1.00000
      6       2.9890     -0.02289
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4485     -0.00000
     10       8.6186      0.00000
     11       9.4659      0.00000
     12      11.1687      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0892      1.00000
      2      -7.7820      1.00000
      3      -5.7306      1.00000
      4      -2.9533      1.00000
      5       0.3142      1.00000
      6       3.8564     -0.00000
      7       4.8021     -0.00000
      8       5.8510     -0.00000
      9       6.4600     -0.00000
     10       7.6436     -0.00000
     11       8.3846      0.00000
     12       8.6529      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0892      1.00000
      2      -7.7820      1.00000
      3      -5.7306      1.00000
      4      -2.9533      1.00000
      5       0.3142      1.00000
      6       3.8564     -0.00000
      7       4.8021     -0.00000
      8       5.8510     -0.00000
      9       6.4600     -0.00000
     10       7.6436     -0.00000
     11       8.3846      0.00000
     12       8.6529      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0892      1.00000
      2      -7.7820      1.00000
      3      -5.7306      1.00000
      4      -2.9533      1.00000
      5       0.3142      1.00000
      6       3.8564     -0.00000
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      8       5.8510     -0.00000
      9       6.4600     -0.00000
     10       7.6436     -0.00000
     11       8.3846      0.00000
     12       8.6529      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3440      1.00000
      2      -6.0349      1.00000
      3      -3.9758      1.00000
      4      -1.2433      1.00000
      5       0.8119      1.00000
      6       1.9905      1.00001
      7       2.5463      0.92440
      8       4.2804     -0.00000
      9       5.7650     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4658      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3440      1.00000
      2      -6.0349      1.00000
      3      -3.9758      1.00000
      4      -1.2433      1.00000
      5       0.8119      1.00000
      6       1.9905      1.00001
      7       2.5463      0.92440
      8       4.2804     -0.00000
      9       5.7650     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4691      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3440      1.00000
      2      -6.0349      1.00000
      3      -3.9758      1.00000
      4      -1.2433      1.00000
      5       0.8119      1.00000
      6       1.9905      1.00001
      7       2.5463      0.92440
      8       4.2804     -0.00000
      9       5.7650     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.5382      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0903      1.00000
      2      -3.7899      1.00000
      3      -2.3454      1.00000
      4      -1.8291      1.00000
      5      -0.9881      1.00000
      6       0.9236      1.00000
      7       1.5156      1.00000
      8       3.8729     -0.00000
      9       4.2835     -0.00000
     10       6.7589     -0.00000
     11       7.6689     -0.00000
     12       9.8351      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0903      1.00000
      2      -3.7899      1.00000
      3      -2.3454      1.00000
      4      -1.8291      1.00000
      5      -0.9881      1.00000
      6       0.9236      1.00000
      7       1.5155      1.00000
      8       3.8729     -0.00000
      9       4.2835     -0.00000
     10       6.7589     -0.00000
     11       7.6689     -0.00000
     12       9.8351      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0903      1.00000
      2      -3.7899      1.00000
      3      -2.3454      1.00000
      4      -1.8291      1.00000
      5      -0.9881      1.00000
      6       0.9236      1.00000
      7       1.5156      1.00000
      8       3.8729     -0.00000
      9       4.2835     -0.00000
     10       6.7589     -0.00000
     11       7.6689     -0.00000
     12       9.8351      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.2752      1.00000
      3      -7.2346      1.00000
      4      -4.4701      1.00000
      5      -1.1538      1.00000
      6       2.7605      0.15184
      7       5.1382     -0.00000
      8       7.1270     -0.00000
      9       7.2889     -0.00000
     10      10.4565      0.00000
     11      10.4783      0.00000
     12      11.1817      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.2752      1.00000
      3      -7.2346      1.00000
      4      -4.4701      1.00000
      5      -1.1538      1.00000
      6       2.7605      0.15184
      7       5.1382     -0.00000
      8       7.1270     -0.00000
      9       7.2889     -0.00000
     10      10.4565      0.00000
     11      10.4783      0.00000
     12      11.2434      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.2752      1.00000
      3      -7.2346      1.00000
      4      -4.4701      1.00000
      5      -1.1538      1.00000
      6       2.7605      0.15184
      7       5.1382     -0.00000
      8       7.1270     -0.00000
      9       7.2889     -0.00000
     10      10.4565      0.00000
     11      10.4783      0.00000
     12      11.1854      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1400      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
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      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1400      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
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      5      -0.1668      1.00000
      6       3.6388     -0.00000
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      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1401      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
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      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1400      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
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      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1400      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
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      5      -0.1668      1.00000
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      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1400      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
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      7       4.1515     -0.00000
      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
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      5       1.2197      1.00000
      6       2.9013     -0.03487
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      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
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      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
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      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
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      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
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      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
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      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
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     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
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      8       3.3978     -0.00000
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     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
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      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6211      1.00000
      2      -3.5566      1.00000
      3      -2.3651      1.00000
      4      -2.2769      1.00000
      5      -0.5642      1.00000
      6       0.2745      1.00000
      7       2.4934      1.00678
      8       2.8783     -0.02959
      9       5.3704     -0.00000
     10       5.8585     -0.00000
     11       6.9975     -0.00000
     12       8.1150     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6211      1.00000
      2      -3.5566      1.00000
      3      -2.3651      1.00000
      4      -2.2769      1.00000
      5      -0.5642      1.00000
      6       0.2745      1.00000
      7       2.4934      1.00678
      8       2.8783     -0.02959
      9       5.3704     -0.00000
     10       5.8585     -0.00000
     11       6.9975     -0.00000
     12       8.1150     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6211      1.00000
      2      -3.5566      1.00000
      3      -2.3651      1.00000
      4      -2.2769      1.00000
      5      -0.5642      1.00000
      6       0.2745      1.00000
      7       2.4934      1.00678
      8       2.8783     -0.02959
      9       5.3704     -0.00000
     10       5.8585     -0.00000
     11       6.9975     -0.00000
     12       8.1150     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3431      1.00000
      2      -7.0349      1.00000
      3      -4.9797      1.00000
      4      -2.2031      1.00000
      5       1.0319      1.00000
      6       4.3940     -0.00000
      7       5.1186     -0.00000
      8       5.6502     -0.00000
      9       6.3925     -0.00000
     10       6.5639     -0.00000
     11       7.1225     -0.00000
     12       8.0123     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3431      1.00000
      2      -7.0349      1.00000
      3      -4.9797      1.00000
      4      -2.2031      1.00000
      5       1.0319      1.00000
      6       4.3940     -0.00000
      7       5.1186     -0.00000
      8       5.6502     -0.00000
      9       6.3925     -0.00000
     10       6.5639     -0.00000
     11       7.1225     -0.00000
     12       8.0123     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3431      1.00000
      2      -7.0349      1.00000
      3      -4.9797      1.00000
      4      -2.2031      1.00000
      5       1.0319      1.00000
      6       4.3940     -0.00000
      7       5.1186     -0.00000
      8       5.6502     -0.00000
      9       6.3925     -0.00000
     10       6.5639     -0.00000
     11       7.1225     -0.00000
     12       8.0123     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5958      1.00000
      2      -3.2966      1.00000
      3      -1.2750      1.00000
      4       0.6847      1.00000
      5       0.7740      1.00000
      6       1.3402      1.00000
      7       2.1575      1.00091
      8       2.5883      0.81046
      9       4.0076     -0.00000
     10       4.7283     -0.00000
     11       4.9243     -0.00000
     12       6.8455     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5958      1.00000
      2      -3.2966      1.00000
      3      -1.2750      1.00000
      4       0.6847      1.00000
      5       0.7740      1.00000
      6       1.3402      1.00000
      7       2.1575      1.00091
      8       2.5883      0.81046
      9       4.0076     -0.00000
     10       4.7283     -0.00000
     11       4.9243     -0.00000
     12       6.8456     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5958      1.00000
      2      -3.2966      1.00000
      3      -1.2750      1.00000
      4       0.6847      1.00000
      5       0.7740      1.00000
      6       1.3402      1.00000
      7       2.1575      1.00091
      8       2.5883      0.81046
      9       4.0076     -0.00000
     10       4.7283     -0.00000
     11       4.9243     -0.00000
     12       6.8459     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1390      1.00000
      2      -2.0616      1.00000
      3      -0.8840      1.00000
      4      -0.8412      1.00000
      5       0.5824      1.00000
      6       0.7586      1.00000
      7       1.6338      1.00000
      8       1.8586      1.00000
      9       3.9868     -0.00000
     10       4.3045     -0.00000
     11       4.6961     -0.00000
     12       6.7577     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1390      1.00000
      2      -2.0616      1.00000
      3      -0.8840      1.00000
      4      -0.8412      1.00000
      5       0.5824      1.00000
      6       0.7586      1.00000
      7       1.6338      1.00000
      8       1.8586      1.00000
      9       3.9868     -0.00000
     10       4.3045     -0.00000
     11       4.6961     -0.00000
     12       6.7578     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1390      1.00000
      2      -2.0616      1.00000
      3      -0.8840      1.00000
      4      -0.8412      1.00000
      5       0.5824      1.00000
      6       0.7586      1.00000
      7       1.6338      1.00000
      8       1.8586      1.00000
      9       3.9868     -0.00000
     10       4.3045     -0.00000
     11       4.6961     -0.00000
     12       6.7577     -0.00000
 Fermi energy:         2.6683819351

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3245      1.00000
      2     -10.0207      1.00000
      3      -7.9855      1.00000
      4      -5.2339      1.00000
      5      -1.9025      1.00000
      6       2.0389      1.00004
      7       4.5117     -0.00000
      8       6.5188     -0.00000
      9       6.7043     -0.00000
     10      10.8416      0.00000
     11      10.8460      0.00000
     12      15.5877      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7722      1.00000
      3      -7.7352      1.00000
      4      -4.9788      1.00000
      5      -1.6522      1.00000
      6       2.2851      1.01039
      7       4.7229     -0.00000
      8       6.7252     -0.00000
      9       6.9052     -0.00000
     10      10.9746      0.00000
     11      11.0269      0.00000
     12      12.3593      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7722      1.00000
      3      -7.7352      1.00000
      4      -4.9788      1.00000
      5      -1.6522      1.00000
      6       2.2851      1.01039
      7       4.7229     -0.00000
      8       6.7252     -0.00000
      9       6.9052     -0.00000
     10      10.9746      0.00000
     11      11.0269      0.00000
     12      12.3593      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7722      1.00000
      3      -7.7352      1.00000
      4      -4.9788      1.00000
      5      -1.6522      1.00000
      6       2.2851      1.01039
      7       4.7229     -0.00000
      8       6.7252     -0.00000
      9       6.9052     -0.00000
     10      10.9746      0.00000
     11      11.0269      0.00000
     12      12.3593      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3318      1.00000
      2      -9.0266      1.00000
      3      -6.9841      1.00000
      4      -4.2162      1.00000
      5      -0.9058      1.00000
      6       2.9890     -0.02289
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4485     -0.00000
     10       8.6186      0.00000
     11       9.4659      0.00000
     12      11.1687      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3318      1.00000
      2      -9.0266      1.00000
      3      -6.9841      1.00000
      4      -4.2162      1.00000
      5      -0.9058      1.00000
      6       2.9890     -0.02289
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4485     -0.00000
     10       8.6186      0.00000
     11       9.4659      0.00000
     12      11.1687      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3318      1.00000
      2      -9.0266      1.00000
      3      -6.9841      1.00000
      4      -4.2162      1.00000
      5      -0.9058      1.00000
      6       2.9890     -0.02289
      7       5.3378     -0.00000
      8       7.2779     -0.00000
      9       7.4485     -0.00000
     10       8.6186      0.00000
     11       9.4659      0.00000
     12      11.1687      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0892      1.00000
      2      -7.7820      1.00000
      3      -5.7306      1.00000
      4      -2.9533      1.00000
      5       0.3142      1.00000
      6       3.8564     -0.00000
      7       4.8021     -0.00000
      8       5.8510     -0.00000
      9       6.4600     -0.00000
     10       7.6436     -0.00000
     11       8.3846      0.00000
     12       8.6529      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0892      1.00000
      2      -7.7820      1.00000
      3      -5.7306      1.00000
      4      -2.9533      1.00000
      5       0.3142      1.00000
      6       3.8564     -0.00000
      7       4.8021     -0.00000
      8       5.8510     -0.00000
      9       6.4600     -0.00000
     10       7.6436     -0.00000
     11       8.3846      0.00000
     12       8.6529      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0892      1.00000
      2      -7.7820      1.00000
      3      -5.7306      1.00000
      4      -2.9533      1.00000
      5       0.3142      1.00000
      6       3.8564     -0.00000
      7       4.8021     -0.00000
      8       5.8510     -0.00000
      9       6.4600     -0.00000
     10       7.6436     -0.00000
     11       8.3846      0.00000
     12       8.6529      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3440      1.00000
      2      -6.0349      1.00000
      3      -3.9758      1.00000
      4      -1.2433      1.00000
      5       0.8119      1.00000
      6       1.9905      1.00001
      7       2.5463      0.92440
      8       4.2804     -0.00000
      9       5.7650     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4570      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3440      1.00000
      2      -6.0349      1.00000
      3      -3.9758      1.00000
      4      -1.2433      1.00000
      5       0.8119      1.00000
      6       1.9905      1.00001
      7       2.5463      0.92440
      8       4.2804     -0.00000
      9       5.7650     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4659      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3440      1.00000
      2      -6.0349      1.00000
      3      -3.9758      1.00000
      4      -1.2433      1.00000
      5       0.8119      1.00000
      6       1.9905      1.00001
      7       2.5463      0.92440
      8       4.2804     -0.00000
      9       5.7650     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4580      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0903      1.00000
      2      -3.7899      1.00000
      3      -2.3454      1.00000
      4      -1.8291      1.00000
      5      -0.9881      1.00000
      6       0.9236      1.00000
      7       1.5156      1.00000
      8       3.8729     -0.00000
      9       4.2835     -0.00000
     10       6.7589     -0.00000
     11       7.6689     -0.00000
     12       9.8351      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0903      1.00000
      2      -3.7899      1.00000
      3      -2.3454      1.00000
      4      -1.8291      1.00000
      5      -0.9881      1.00000
      6       0.9236      1.00000
      7       1.5155      1.00000
      8       3.8729     -0.00000
      9       4.2835     -0.00000
     10       6.7589     -0.00000
     11       7.6689     -0.00000
     12       9.8351      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0903      1.00000
      2      -3.7899      1.00000
      3      -2.3454      1.00000
      4      -1.8291      1.00000
      5      -0.9881      1.00000
      6       0.9236      1.00000
      7       1.5156      1.00000
      8       3.8729     -0.00000
      9       4.2835     -0.00000
     10       6.7589     -0.00000
     11       7.6689     -0.00000
     12       9.8351      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.2752      1.00000
      3      -7.2346      1.00000
      4      -4.4701      1.00000
      5      -1.1538      1.00000
      6       2.7605      0.15184
      7       5.1382     -0.00000
      8       7.1270     -0.00000
      9       7.2889     -0.00000
     10      10.4565      0.00000
     11      10.4783      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.2752      1.00000
      3      -7.2346      1.00000
      4      -4.4701      1.00000
      5      -1.1538      1.00000
      6       2.7605      0.15184
      7       5.1382     -0.00000
      8       7.1270     -0.00000
      9       7.2889     -0.00000
     10      10.4565      0.00000
     11      10.4783      0.00000
     12      11.1818      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.2752      1.00000
      3      -7.2346      1.00000
      4      -4.4701      1.00000
      5      -1.1538      1.00000
      6       2.7605      0.15184
      7       5.1382     -0.00000
      8       7.1270     -0.00000
      9       7.2889     -0.00000
     10      10.4565      0.00000
     11      10.4783      0.00000
     12      11.1849      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1400      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1404      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1402      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1400      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1399      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5867      1.00000
      2      -8.2803      1.00000
      3      -6.2325      1.00000
      4      -3.4571      1.00000
      5      -0.1668      1.00000
      6       3.6388     -0.00000
      7       5.8501     -0.00000
      8       6.7135     -0.00000
      9       7.7288     -0.00000
     10       7.9470     -0.00000
     11       8.2560      0.00000
     12       9.1401      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
      7       4.1515     -0.00000
      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
      7       4.1515     -0.00000
      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
      7       4.1515     -0.00000
      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
      7       4.1515     -0.00000
      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
      7       4.1515     -0.00000
      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0934      1.00000
      2      -6.7848      1.00000
      3      -4.7280      1.00000
      4      -1.9569      1.00000
      5       1.2197      1.00000
      6       2.9013     -0.03487
      7       4.1515     -0.00000
      8       5.1889     -0.00000
      9       6.0572     -0.00000
     10       7.2164     -0.00000
     11       7.8625     -0.00000
     12       8.4619      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0943      1.00000
      2      -4.7869      1.00000
      3      -2.7365      1.00000
      4      -0.7162      1.00000
      5      -0.0467      1.00000
      6       1.0149      1.00000
      7       2.8376     -0.00101
      8       3.3978     -0.00000
      9       5.3885     -0.00000
     10       6.6598     -0.00000
     11       7.3515     -0.00000
     12       8.2811      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6211      1.00000
      2      -3.5566      1.00000
      3      -2.3651      1.00000
      4      -2.2769      1.00000
      5      -0.5642      1.00000
      6       0.2745      1.00000
      7       2.4934      1.00678
      8       2.8783     -0.02959
      9       5.3704     -0.00000
     10       5.8585     -0.00000
     11       6.9975     -0.00000
     12       8.1150     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6211      1.00000
      2      -3.5566      1.00000
      3      -2.3651      1.00000
      4      -2.2769      1.00000
      5      -0.5642      1.00000
      6       0.2745      1.00000
      7       2.4934      1.00678
      8       2.8783     -0.02959
      9       5.3704     -0.00000
     10       5.8585     -0.00000
     11       6.9975     -0.00000
     12       8.1150     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6211      1.00000
      2      -3.5566      1.00000
      3      -2.3651      1.00000
      4      -2.2769      1.00000
      5      -0.5642      1.00000
      6       0.2745      1.00000
      7       2.4934      1.00678
      8       2.8783     -0.02959
      9       5.3704     -0.00000
     10       5.8585     -0.00000
     11       6.9975     -0.00000
     12       8.1150     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3431      1.00000
      2      -7.0349      1.00000
      3      -4.9797      1.00000
      4      -2.2031      1.00000
      5       1.0319      1.00000
      6       4.3940     -0.00000
      7       5.1186     -0.00000
      8       5.6502     -0.00000
      9       6.3925     -0.00000
     10       6.5639     -0.00000
     11       7.1225     -0.00000
     12       8.0123     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3431      1.00000
      2      -7.0349      1.00000
      3      -4.9797      1.00000
      4      -2.2031      1.00000
      5       1.0319      1.00000
      6       4.3940     -0.00000
      7       5.1186     -0.00000
      8       5.6502     -0.00000
      9       6.3925     -0.00000
     10       6.5639     -0.00000
     11       7.1225     -0.00000
     12       8.0123     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3431      1.00000
      2      -7.0349      1.00000
      3      -4.9797      1.00000
      4      -2.2031      1.00000
      5       1.0319      1.00000
      6       4.3940     -0.00000
      7       5.1186     -0.00000
      8       5.6502     -0.00000
      9       6.3925     -0.00000
     10       6.5639     -0.00000
     11       7.1225     -0.00000
     12       8.0123     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60957
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60956
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5967      1.00000
      2      -5.2883      1.00000
      3      -3.2309      1.00000
      4      -0.5193      1.00000
      5       1.5204      1.00000
      6       2.6422      0.60957
      7       3.2141     -0.00039
      8       4.2663     -0.00000
      9       4.8044     -0.00000
     10       5.5793     -0.00000
     11       6.6259     -0.00000
     12       7.3636     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3437      1.00000
      2      -3.0486      1.00000
      3      -1.6081      1.00000
      4      -1.1086      1.00000
      5      -0.2611      1.00000
      6       1.6179      1.00000
      7       2.1361      1.00055
      8       3.5695     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4910     -0.00000
     12       7.0977     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5958      1.00000
      2      -3.2966      1.00000
      3      -1.2750      1.00000
      4       0.6847      1.00000
      5       0.7740      1.00000
      6       1.3402      1.00000
      7       2.1575      1.00091
      8       2.5883      0.81047
      9       4.0076     -0.00000
     10       4.7283     -0.00000
     11       4.9243     -0.00000
     12       6.8456     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5958      1.00000
      2      -3.2966      1.00000
      3      -1.2750      1.00000
      4       0.6847      1.00000
      5       0.7740      1.00000
      6       1.3402      1.00000
      7       2.1575      1.00091
      8       2.5883      0.81046
      9       4.0076     -0.00000
     10       4.7283     -0.00000
     11       4.9243     -0.00000
     12       6.8455     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5958      1.00000
      2      -3.2966      1.00000
      3      -1.2750      1.00000
      4       0.6847      1.00000
      5       0.7740      1.00000
      6       1.3402      1.00000
      7       2.1575      1.00091
      8       2.5883      0.81046
      9       4.0076     -0.00000
     10       4.7283     -0.00000
     11       4.9243     -0.00000
     12       6.8455     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1390      1.00000
      2      -2.0616      1.00000
      3      -0.8840      1.00000
      4      -0.8412      1.00000
      5       0.5824      1.00000
      6       0.7586      1.00000
      7       1.6338      1.00000
      8       1.8586      1.00000
      9       3.9868     -0.00000
     10       4.3045     -0.00000
     11       4.6961     -0.00000
     12       6.7578     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1390      1.00000
      2      -2.0616      1.00000
      3      -0.8840      1.00000
      4      -0.8412      1.00000
      5       0.5824      1.00000
      6       0.7586      1.00000
      7       1.6338      1.00000
      8       1.8586      1.00000
      9       3.9868     -0.00000
     10       4.3045     -0.00000
     11       4.6961     -0.00000
     12       6.7578     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1390      1.00000
      2      -2.0616      1.00000
      3      -0.8840      1.00000
      4      -0.8412      1.00000
      5       0.5824      1.00000
      6       0.7586      1.00000
      7       1.6338      1.00000
      8       1.8586      1.00000
      9       3.9868     -0.00000
     10       4.3045     -0.00000
     11       4.6961     -0.00000
     12       6.7577     -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
117.890 -62.953   0.000  -0.327  -0.000  -0.000   0.015   0.000
-62.953  33.617  -0.000   0.165   0.000   0.000  -0.006  -0.000
  0.000  -0.000   2.089   0.000  -0.000  -0.324  -0.000   0.000
 -0.327   0.165   0.000   1.637  -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
  0.015  -0.006  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.1608: real time     99.5164
    FORNL :  cpu time      0.1972: real time      0.1986
    FORCOR:  cpu time      1.2030: real time      1.2059
    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
 -----------------------------------------------------------------------------------------------
   -.305E-05 0.376E-06 0.155E+03   0.458E-13 0.310E-13 -.154E+03   0.353E-05 -.468E-06 -.914E+00
   -.135E-05 -.217E-06 0.509E+02   -.129E-12 -.805E-13 -.514E+02   0.133E-05 0.251E-06 0.470E+00
   -.467E-07 0.587E-07 -.511E+02   0.128E-12 0.781E-13 0.515E+02   0.270E-07 -.187E-07 -.443E+00
   -.359E-05 -.344E-07 -.155E+03   -.406E-13 -.292E-13 0.154E+03   0.403E-05 0.144E-06 0.884E+00
 -----------------------------------------------------------------------------------------------
   -.105E-04 -.101E-05 0.200E-01   0.416E-14 -.674E-15 -.284E-13   0.891E-05 -.917E-07 -.322E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.023181
      1.42873      0.82488      2.34052        -0.000001     -0.000000      0.011840
      2.85746      1.64976      4.69148        -0.000000      0.000000      0.013368
      0.00000      0.00000      7.03773         0.000001      0.000000     -0.002027
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.016615


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92960581 eV

  energy  without entropy=      -10.92783944  energy(sigma->0) =      -10.92901702
 
 d Force = 0.1480930E-04[ 0.134E-04, 0.163E-04]  d Energy = 0.1303713E-04 0.177E-05
 d Force = 0.9946242E-01[ 0.995E-01, 0.995E-01]  d Ewald  = 0.9946242E-01-0.372E-10


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


    POTLOK:  cpu time      1.2010: real time      1.2039


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9096
 eigenvalue spectrum of G is  1.9096


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


    WAVPRE:  cpu time      0.0037: real time      0.0480
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0314: real time      0.0315
    POTLOK:  cpu time      1.2041: real time      1.2071
    EDDIAG:  cpu time    135.9787: real time    136.4967
    CHARGE:  cpu time      0.1036: real time      0.1041
 writing wavefunctions
     LOOP+:  cpu time   1748.4658: real time   1755.4444


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


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7927: real time      0.7944
    TRIAL :  cpu time    136.2776: real time    136.7991
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.5867: real time    138.1802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5269852E-03  (-0.1299895E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025339 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -502.14459590
  -exchange      EXHF   =        26.45059378
  -V(xc)+E(xc)   XCENC  =       -66.90648428
  PAW double counting   =     82810.90847496   -82730.14611324
  entropy T*S    EENTRO =        -0.00181646
  eigenvalues    EBANDS =       -34.44303513
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92907400 eV

  energy without entropy =      -10.92725753  energy(sigma->0) =      -10.92846851
  exchange ACFDT corr.  =        -0.00318144  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7926: real time      0.7943
    TRIAL :  cpu time    135.9010: real time    136.4120
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    137.2075: real time    137.7219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3753620E-03  (-0.3377249E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025335 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -502.05650727
  -exchange      EXHF   =        26.44997960
  -V(xc)+E(xc)   XCENC  =       -66.90669506
  PAW double counting   =     82809.81863904   -82729.05627654
  entropy T*S    EENTRO =        -0.00182319
  eigenvalues    EBANDS =       -34.53066875
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92944936 eV

  energy without entropy =      -10.92762618  energy(sigma->0) =      -10.92884163
  exchange ACFDT corr.  =        -0.00318440  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4099
    SETDIJ:  cpu time      0.7916: real time      0.7932
    TRIAL :  cpu time    136.3559: real time    136.8642
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.6618: real time    138.1735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1863962E-04  (-0.3709358E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025346 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -501.99542065
  -exchange      EXHF   =        26.44946762
  -V(xc)+E(xc)   XCENC  =       -66.90686914
  PAW double counting   =     82808.82334134   -82728.06095458
  entropy T*S    EENTRO =        -0.00182590
  eigenvalues    EBANDS =       -34.59110549
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92946800 eV

  energy without entropy =      -10.92764210  energy(sigma->0) =      -10.92885937
  exchange ACFDT corr.  =        -0.00318852  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7925: real time      0.7943
    TRIAL :  cpu time    136.3769: real time    136.8721
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.6849: real time    138.1836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198629E-03  (-0.7608364E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025361 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -501.99824572
  -exchange      EXHF   =        26.44933730
  -V(xc)+E(xc)   XCENC  =       -66.90691381
  PAW double counting   =     82808.61011251   -82727.84770279
  entropy T*S    EENTRO =        -0.00182593
  eigenvalues    EBANDS =       -34.58824555
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958786 eV

  energy without entropy =      -10.92776194  energy(sigma->0) =      -10.92897922
  exchange ACFDT corr.  =        -0.00319063  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7937: real time      0.7954
    TRIAL :  cpu time    136.2530: real time    136.7722
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.5616: real time    138.0843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1508803E-05  (-0.1004075E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025369 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -502.02853126
  -exchange      EXHF   =        26.44944083
  -V(xc)+E(xc)   XCENC  =       -66.90687595
  PAW double counting   =     82809.52987433   -82728.76746320
  entropy T*S    EENTRO =        -0.00182530
  eigenvalues    EBANDS =       -34.55810431
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958937 eV

  energy without entropy =      -10.92776408  energy(sigma->0) =      -10.92898094
  exchange ACFDT corr.  =        -0.00319096  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      0.7908: real time      0.7927
    TRIAL :  cpu time    136.0499: real time    136.5574
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.3542: real time    137.8653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3468352E-04  (-0.1848643E-07)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025366 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -502.04699366
  -exchange      EXHF   =        26.44955860
  -V(xc)+E(xc)   XCENC  =       -66.90683248
  PAW double counting   =     82811.39427224   -82730.63185829
  entropy T*S    EENTRO =        -0.00182560
  eigenvalues    EBANDS =       -34.53984126
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92962406 eV

  energy without entropy =      -10.92779845  energy(sigma->0) =      -10.92901552
  exchange ACFDT corr.  =        -0.00319054  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4102: real time      0.4115
    SETDIJ:  cpu time      0.7946: real time      0.7963
    TRIAL :  cpu time    136.1551: real time    136.6700
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.4655: real time    137.9839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1905828E-05  (-0.2789563E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025358 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -502.04529266
  -exchange      EXHF   =        26.44959553
  -V(xc)+E(xc)   XCENC  =       -66.90681690
  PAW double counting   =     82813.71356999   -82732.95117241
  entropy T*S    EENTRO =        -0.00182677
  eigenvalues    EBANDS =       -34.54157620
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92962215 eV

  energy without entropy =      -10.92779538  energy(sigma->0) =      -10.92901323
  exchange ACFDT corr.  =        -0.00319065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7924: real time      0.7941
    TRIAL :  cpu time    136.1183: real time    136.6134
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    137.4251: real time    137.9236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063978E-04  (-0.7064697E-07)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025349 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -502.03588307
  -exchange      EXHF   =        26.44957460
  -V(xc)+E(xc)   XCENC  =       -66.90682182
  PAW double counting   =     82815.89042850   -82735.12805817
  entropy T*S    EENTRO =        -0.00182824
  eigenvalues    EBANDS =       -34.55094215
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963279 eV

  energy without entropy =      -10.92780455  energy(sigma->0) =      -10.92902338
  exchange ACFDT corr.  =        -0.00319132  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4102
    SETDIJ:  cpu time      0.7929: real time      0.7946
    TRIAL :  cpu time    136.3593: real time    136.8726
    CORREC:  cpu time      0.0017: real time      0.0018
    EDDIAG:  cpu time    135.4023: real time    135.9006
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    273.0688: real time    274.0838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6902713E-06  (-0.7914767E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025340 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44446295
  -Hartree energ DENC   =      -502.03140184
  -exchange      EXHF   =        26.44953878
  -V(xc)+E(xc)   XCENC  =       -66.90682858
  PAW double counting   =     82817.79590267   -82737.03354493
  entropy T*S    EENTRO =        -0.00182961
  eigenvalues    EBANDS =       -34.55537684
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963210 eV

  energy without entropy =      -10.92780249  energy(sigma->0) =      -10.92902223
  exchange ACFDT corr.  =        -0.00319219  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0993


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3672       2 -70.4113       3 -70.4206       4 -70.3905
 
 
 
 E-fermi :   2.6685     XC(G=0):  -4.7842     alpha+bet : -8.1680

 Fermi energy:         2.6684921842

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3229      1.00000
      2     -10.0199      1.00000
      3      -7.9853      1.00000
      4      -5.2356      1.00000
      5      -1.9032      1.00000
      6       2.0358      1.00004
      7       4.5108     -0.00000
      8       6.5185     -0.00000
      9       6.7031     -0.00000
     10      10.8404      0.00000
     11      10.8459      0.00000
     12      15.5898      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0748      1.00000
      2      -9.7715      1.00000
      3      -7.7350      1.00000
      4      -4.9805      1.00000
      5      -1.6529      1.00000
      6       2.2820      1.00997
      7       4.7221     -0.00000
      8       6.7248     -0.00000
      9       6.9041     -0.00000
     10      10.9737      0.00000
     11      11.0268      0.00000
     12      12.3606      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0748      1.00000
      2      -9.7715      1.00000
      3      -7.7350      1.00000
      4      -4.9805      1.00000
      5      -1.6529      1.00000
      6       2.2820      1.00997
      7       4.7220     -0.00000
      8       6.7248     -0.00000
      9       6.9041     -0.00000
     10      10.9737      0.00000
     11      11.0268      0.00000
     12      12.3606      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0748      1.00000
      2      -9.7715      1.00000
      3      -7.7350      1.00000
      4      -4.9805      1.00000
      5      -1.6529      1.00000
      6       2.2820      1.00997
      7       4.7221     -0.00000
      8       6.7248     -0.00000
      9       6.9041     -0.00000
     10      10.9737      0.00000
     11      11.0268      0.00000
     12      12.3606      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3302      1.00000
      2      -9.0258      1.00000
      3      -6.9838      1.00000
      4      -4.2179      1.00000
      5      -0.9064      1.00000
      6       2.9862     -0.02348
      7       5.3370     -0.00000
      8       7.2778     -0.00000
      9       7.4477     -0.00000
     10       8.6197      0.00000
     11       9.4666      0.00000
     12      11.1686      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3302      1.00000
      2      -9.0258      1.00000
      3      -6.9838      1.00000
      4      -4.2179      1.00000
      5      -0.9064      1.00000
      6       2.9862     -0.02348
      7       5.3370     -0.00000
      8       7.2778     -0.00000
      9       7.4477     -0.00000
     10       8.6197      0.00000
     11       9.4666      0.00000
     12      11.1686      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3302      1.00000
      2      -9.0258      1.00000
      3      -6.9838      1.00000
      4      -4.2179      1.00000
      5      -0.9064      1.00000
      6       2.9862     -0.02348
      7       5.3370     -0.00000
      8       7.2778     -0.00000
      9       7.4477     -0.00000
     10       8.6197      0.00000
     11       9.4666      0.00000
     12      11.1686      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0875      1.00000
      2      -7.7812      1.00000
      3      -5.7303      1.00000
      4      -2.9549      1.00000
      5       0.3137      1.00000
      6       3.8554     -0.00000
      7       4.8024     -0.00000
      8       5.8515     -0.00000
      9       6.4593     -0.00000
     10       7.6440     -0.00000
     11       8.3842      0.00000
     12       8.6518      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0875      1.00000
      2      -7.7812      1.00000
      3      -5.7303      1.00000
      4      -2.9549      1.00000
      5       0.3137      1.00000
      6       3.8554     -0.00000
      7       4.8024     -0.00000
      8       5.8515     -0.00000
      9       6.4593     -0.00000
     10       7.6440     -0.00000
     11       8.3842      0.00000
     12       8.6518      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0875      1.00000
      2      -7.7812      1.00000
      3      -5.7303      1.00000
      4      -2.9549      1.00000
      5       0.3137      1.00000
      6       3.8554     -0.00000
      7       4.8024     -0.00000
      8       5.8515     -0.00000
      9       6.4593     -0.00000
     10       7.6440     -0.00000
     11       8.3842      0.00000
     12       8.6518      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3423      1.00000
      2      -6.0341      1.00000
      3      -3.9754      1.00000
      4      -1.2447      1.00000
      5       0.8134      1.00000
      6       1.9909      1.00001
      7       2.5465      0.92363
      8       4.2808     -0.00000
      9       5.7627     -0.00000
     10       6.8286     -0.00000
     11       7.8902     -0.00000
     12       9.4615      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3423      1.00000
      2      -6.0341      1.00000
      3      -3.9754      1.00000
      4      -1.2447      1.00000
      5       0.8134      1.00000
      6       1.9909      1.00001
      7       2.5465      0.92363
      8       4.2808     -0.00000
      9       5.7627     -0.00000
     10       6.8286     -0.00000
     11       7.8902     -0.00000
     12       9.4629      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3423      1.00000
      2      -6.0341      1.00000
      3      -3.9754      1.00000
      4      -1.2447      1.00000
      5       0.8134      1.00000
      6       1.9909      1.00001
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      8       4.2808     -0.00000
      9       5.7627     -0.00000
     10       6.8286     -0.00000
     11       7.8902     -0.00000
     12       9.4985      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0886      1.00000
      2      -3.7891      1.00000
      3      -2.3436      1.00000
      4      -1.8286      1.00000
      5      -0.9875      1.00000
      6       0.9234      1.00000
      7       1.5147      1.00000
      8       3.8714     -0.00000
      9       4.2831     -0.00000
     10       6.7583     -0.00000
     11       7.6669     -0.00000
     12       9.8368      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0886      1.00000
      2      -3.7891      1.00000
      3      -2.3436      1.00000
      4      -1.8286      1.00000
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      9       4.2831     -0.00000
     10       6.7583     -0.00000
     11       7.6669     -0.00000
     12       9.8368      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0886      1.00000
      2      -3.7891      1.00000
      3      -2.3436      1.00000
      4      -1.8286      1.00000
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      8       3.8714     -0.00000
      9       4.2831     -0.00000
     10       6.7583     -0.00000
     11       7.6669     -0.00000
     12       9.8368      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5785      1.00000
      2      -9.2745      1.00000
      3      -7.2343      1.00000
      4      -4.4718      1.00000
      5      -1.1544      1.00000
      6       2.7576      0.15959
      7       5.1374     -0.00000
      8       7.1267     -0.00000
      9       7.2878     -0.00000
     10      10.4581      0.00000
     11      10.4797      0.00000
     12      11.1817      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5785      1.00000
      2      -9.2745      1.00000
      3      -7.2343      1.00000
      4      -4.4718      1.00000
      5      -1.1544      1.00000
      6       2.7576      0.15959
      7       5.1374     -0.00000
      8       7.1267     -0.00000
      9       7.2878     -0.00000
     10      10.4581      0.00000
     11      10.4797      0.00000
     12      11.2439      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5785      1.00000
      2      -9.2745      1.00000
      3      -7.2343      1.00000
      4      -4.4718      1.00000
      5      -1.1544      1.00000
      6       2.7576      0.15959
      7       5.1374     -0.00000
      8       7.1267     -0.00000
      9       7.2878     -0.00000
     10      10.4581      0.00000
     11      10.4797      0.00000
     12      11.1844      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
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      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1409      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
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      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1409      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
      6       3.6363     -0.00000
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      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1409      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
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      6       3.6363     -0.00000
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      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1409      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
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      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1409      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
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      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1409      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
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      8       5.1868     -0.00000
      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
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      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
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      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
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     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
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      5       1.2194      1.00000
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      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
      5       1.2194      1.00000
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     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
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      5      -0.0472      1.00000
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      8       3.3974     -0.00000
      9       5.3872     -0.00000
     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
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     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
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      8       3.3974     -0.00000
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     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2806      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
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      8       3.3974     -0.00000
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     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2806      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
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      8       3.3974     -0.00000
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     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2806      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
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      5      -0.0472      1.00000
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     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2806      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6194      1.00000
      2      -3.5548      1.00000
      3      -2.3642      1.00000
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      5      -0.5637      1.00000
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      8       2.8766     -0.02907
      9       5.3703     -0.00000
     10       5.8578     -0.00000
     11       6.9988     -0.00000
     12       8.1152     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6194      1.00000
      2      -3.5548      1.00000
      3      -2.3642      1.00000
      4      -2.2760      1.00000
      5      -0.5637      1.00000
      6       0.2747      1.00000
      7       2.4920      1.00797
      8       2.8766     -0.02907
      9       5.3703     -0.00000
     10       5.8578     -0.00000
     11       6.9988     -0.00000
     12       8.1152     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6194      1.00000
      2      -3.5548      1.00000
      3      -2.3642      1.00000
      4      -2.2760      1.00000
      5      -0.5637      1.00000
      6       0.2747      1.00000
      7       2.4920      1.00797
      8       2.8766     -0.02907
      9       5.3703     -0.00000
     10       5.8578     -0.00000
     11       6.9988     -0.00000
     12       8.1152     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3414      1.00000
      2      -7.0342      1.00000
      3      -4.9794      1.00000
      4      -2.2046      1.00000
      5       1.0315      1.00000
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      8       5.6507     -0.00000
      9       6.3934     -0.00000
     10       6.5639     -0.00000
     11       7.1219     -0.00000
     12       8.0126     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3414      1.00000
      2      -7.0342      1.00000
      3      -4.9794      1.00000
      4      -2.2046      1.00000
      5       1.0315      1.00000
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      8       5.6507     -0.00000
      9       6.3934     -0.00000
     10       6.5639     -0.00000
     11       7.1219     -0.00000
     12       8.0126     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3414      1.00000
      2      -7.0342      1.00000
      3      -4.9794      1.00000
      4      -2.2046      1.00000
      5       1.0315      1.00000
      6       4.3933     -0.00000
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      8       5.6507     -0.00000
      9       6.3934     -0.00000
     10       6.5639     -0.00000
     11       7.1219     -0.00000
     12       8.0126     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
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     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5941      1.00000
      2      -3.2958      1.00000
      3      -1.2745      1.00000
      4       0.6858      1.00000
      5       0.7757      1.00000
      6       1.3404      1.00000
      7       2.1584      1.00093
      8       2.5884      0.80935
      9       4.0078     -0.00000
     10       4.7284     -0.00000
     11       4.9239     -0.00000
     12       6.8442     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5941      1.00000
      2      -3.2958      1.00000
      3      -1.2745      1.00000
      4       0.6858      1.00000
      5       0.7757      1.00000
      6       1.3404      1.00000
      7       2.1584      1.00093
      8       2.5884      0.80935
      9       4.0078     -0.00000
     10       4.7284     -0.00000
     11       4.9239     -0.00000
     12       6.8443     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5941      1.00000
      2      -3.2958      1.00000
      3      -1.2745      1.00000
      4       0.6858      1.00000
      5       0.7757      1.00000
      6       1.3404      1.00000
      7       2.1584      1.00093
      8       2.5884      0.80935
      9       4.0078     -0.00000
     10       4.7284     -0.00000
     11       4.9239     -0.00000
     12       6.8444     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1373      1.00000
      2      -2.0597      1.00000
      3      -0.8830      1.00000
      4      -0.8403      1.00000
      5       0.5842      1.00000
      6       0.7592      1.00000
      7       1.6341      1.00000
      8       1.8593      1.00000
      9       3.9865     -0.00000
     10       4.3033     -0.00000
     11       4.6948     -0.00000
     12       6.7561     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1373      1.00000
      2      -2.0597      1.00000
      3      -0.8830      1.00000
      4      -0.8403      1.00000
      5       0.5842      1.00000
      6       0.7592      1.00000
      7       1.6341      1.00000
      8       1.8593      1.00000
      9       3.9865     -0.00000
     10       4.3033     -0.00000
     11       4.6948     -0.00000
     12       6.7561     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1373      1.00000
      2      -2.0597      1.00000
      3      -0.8830      1.00000
      4      -0.8403      1.00000
      5       0.5842      1.00000
      6       0.7592      1.00000
      7       1.6341      1.00000
      8       1.8593      1.00000
      9       3.9865     -0.00000
     10       4.3033     -0.00000
     11       4.6948     -0.00000
     12       6.7561     -0.00000
 Fermi energy:         2.6684921842

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3229      1.00000
      2     -10.0199      1.00000
      3      -7.9853      1.00000
      4      -5.2356      1.00000
      5      -1.9032      1.00000
      6       2.0358      1.00004
      7       4.5108     -0.00000
      8       6.5185     -0.00000
      9       6.7031     -0.00000
     10      10.8404      0.00000
     11      10.8459      0.00000
     12      15.5902      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0748      1.00000
      2      -9.7715      1.00000
      3      -7.7350      1.00000
      4      -4.9805      1.00000
      5      -1.6529      1.00000
      6       2.2820      1.00997
      7       4.7221     -0.00000
      8       6.7248     -0.00000
      9       6.9041     -0.00000
     10      10.9737      0.00000
     11      11.0268      0.00000
     12      12.3606      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0748      1.00000
      2      -9.7715      1.00000
      3      -7.7350      1.00000
      4      -4.9805      1.00000
      5      -1.6529      1.00000
      6       2.2820      1.00997
      7       4.7220     -0.00000
      8       6.7248     -0.00000
      9       6.9041     -0.00000
     10      10.9737      0.00000
     11      11.0268      0.00000
     12      12.3606      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0748      1.00000
      2      -9.7715      1.00000
      3      -7.7350      1.00000
      4      -4.9805      1.00000
      5      -1.6529      1.00000
      6       2.2820      1.00997
      7       4.7221     -0.00000
      8       6.7248     -0.00000
      9       6.9041     -0.00000
     10      10.9737      0.00000
     11      11.0268      0.00000
     12      12.3606      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3302      1.00000
      2      -9.0258      1.00000
      3      -6.9838      1.00000
      4      -4.2179      1.00000
      5      -0.9064      1.00000
      6       2.9862     -0.02348
      7       5.3370     -0.00000
      8       7.2778     -0.00000
      9       7.4477     -0.00000
     10       8.6197      0.00000
     11       9.4666      0.00000
     12      11.1686      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3302      1.00000
      2      -9.0258      1.00000
      3      -6.9838      1.00000
      4      -4.2179      1.00000
      5      -0.9064      1.00000
      6       2.9862     -0.02348
      7       5.3370     -0.00000
      8       7.2778     -0.00000
      9       7.4477     -0.00000
     10       8.6197      0.00000
     11       9.4666      0.00000
     12      11.1686      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3302      1.00000
      2      -9.0258      1.00000
      3      -6.9838      1.00000
      4      -4.2179      1.00000
      5      -0.9064      1.00000
      6       2.9862     -0.02348
      7       5.3370     -0.00000
      8       7.2778     -0.00000
      9       7.4477     -0.00000
     10       8.6197      0.00000
     11       9.4666      0.00000
     12      11.1686      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0875      1.00000
      2      -7.7812      1.00000
      3      -5.7303      1.00000
      4      -2.9549      1.00000
      5       0.3137      1.00000
      6       3.8554     -0.00000
      7       4.8024     -0.00000
      8       5.8515     -0.00000
      9       6.4593     -0.00000
     10       7.6440     -0.00000
     11       8.3842      0.00000
     12       8.6518      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0875      1.00000
      2      -7.7812      1.00000
      3      -5.7303      1.00000
      4      -2.9549      1.00000
      5       0.3137      1.00000
      6       3.8554     -0.00000
      7       4.8024     -0.00000
      8       5.8515     -0.00000
      9       6.4593     -0.00000
     10       7.6440     -0.00000
     11       8.3842      0.00000
     12       8.6518      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0875      1.00000
      2      -7.7812      1.00000
      3      -5.7303      1.00000
      4      -2.9549      1.00000
      5       0.3137      1.00000
      6       3.8554     -0.00000
      7       4.8024     -0.00000
      8       5.8515     -0.00000
      9       6.4593     -0.00000
     10       7.6440     -0.00000
     11       8.3842      0.00000
     12       8.6518      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3423      1.00000
      2      -6.0341      1.00000
      3      -3.9754      1.00000
      4      -1.2447      1.00000
      5       0.8134      1.00000
      6       1.9909      1.00001
      7       2.5465      0.92363
      8       4.2808     -0.00000
      9       5.7627     -0.00000
     10       6.8286     -0.00000
     11       7.8902     -0.00000
     12       9.4560      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3423      1.00000
      2      -6.0341      1.00000
      3      -3.9754      1.00000
      4      -1.2447      1.00000
      5       0.8134      1.00000
      6       1.9909      1.00001
      7       2.5465      0.92363
      8       4.2808     -0.00000
      9       5.7627     -0.00000
     10       6.8286     -0.00000
     11       7.8902     -0.00000
     12       9.4616      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3423      1.00000
      2      -6.0341      1.00000
      3      -3.9754      1.00000
      4      -1.2447      1.00000
      5       0.8134      1.00000
      6       1.9909      1.00001
      7       2.5465      0.92363
      8       4.2808     -0.00000
      9       5.7627     -0.00000
     10       6.8286     -0.00000
     11       7.8902     -0.00000
     12       9.4567      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0886      1.00000
      2      -3.7891      1.00000
      3      -2.3436      1.00000
      4      -1.8286      1.00000
      5      -0.9875      1.00000
      6       0.9234      1.00000
      7       1.5147      1.00000
      8       3.8714     -0.00000
      9       4.2831     -0.00000
     10       6.7583     -0.00000
     11       7.6669     -0.00000
     12       9.8368      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0886      1.00000
      2      -3.7891      1.00000
      3      -2.3436      1.00000
      4      -1.8286      1.00000
      5      -0.9875      1.00000
      6       0.9234      1.00000
      7       1.5147      1.00000
      8       3.8714     -0.00000
      9       4.2831     -0.00000
     10       6.7583     -0.00000
     11       7.6669     -0.00000
     12       9.8368      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0886      1.00000
      2      -3.7891      1.00000
      3      -2.3436      1.00000
      4      -1.8286      1.00000
      5      -0.9875      1.00000
      6       0.9234      1.00000
      7       1.5147      1.00000
      8       3.8714     -0.00000
      9       4.2831     -0.00000
     10       6.7583     -0.00000
     11       7.6669     -0.00000
     12       9.8368      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5785      1.00000
      2      -9.2745      1.00000
      3      -7.2343      1.00000
      4      -4.4718      1.00000
      5      -1.1544      1.00000
      6       2.7576      0.15959
      7       5.1374     -0.00000
      8       7.1267     -0.00000
      9       7.2878     -0.00000
     10      10.4581      0.00000
     11      10.4797      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5785      1.00000
      2      -9.2745      1.00000
      3      -7.2343      1.00000
      4      -4.4718      1.00000
      5      -1.1544      1.00000
      6       2.7576      0.15959
      7       5.1374     -0.00000
      8       7.1267     -0.00000
      9       7.2878     -0.00000
     10      10.4581      0.00000
     11      10.4797      0.00000
     12      11.1818      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5785      1.00000
      2      -9.2745      1.00000
      3      -7.2343      1.00000
      4      -4.4718      1.00000
      5      -1.1544      1.00000
      6       2.7576      0.15959
      7       5.1374     -0.00000
      8       7.1267     -0.00000
      9       7.2878     -0.00000
     10      10.4581      0.00000
     11      10.4797      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
      6       3.6363     -0.00000
      7       5.8497     -0.00000
      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1410      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
      6       3.6363     -0.00000
      7       5.8497     -0.00000
      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1412      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
      6       3.6363     -0.00000
      7       5.8497     -0.00000
      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1413      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
      6       3.6363     -0.00000
      7       5.8497     -0.00000
      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1410      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
      6       3.6363     -0.00000
      7       5.8497     -0.00000
      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1411      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5850      1.00000
      2      -8.2795      1.00000
      3      -6.2322      1.00000
      4      -3.4587      1.00000
      5      -0.1673      1.00000
      6       3.6363     -0.00000
      7       5.8497     -0.00000
      8       6.7147     -0.00000
      9       7.7291     -0.00000
     10       7.9470     -0.00000
     11       8.2555      0.00000
     12       9.1411      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
      5       1.2194      1.00000
      6       2.9028     -0.03506
      7       4.1523     -0.00000
      8       5.1868     -0.00000
      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
      5       1.2194      1.00000
      6       2.9028     -0.03506
      7       4.1523     -0.00000
      8       5.1868     -0.00000
      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
      5       1.2194      1.00000
      6       2.9028     -0.03506
      7       4.1523     -0.00000
      8       5.1868     -0.00000
      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
      5       1.2194      1.00000
      6       2.9028     -0.03506
      7       4.1523     -0.00000
      8       5.1868     -0.00000
      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
      5       1.2194      1.00000
      6       2.9028     -0.03506
      7       4.1523     -0.00000
      8       5.1868     -0.00000
      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.7841      1.00000
      3      -4.7277      1.00000
      4      -1.9585      1.00000
      5       1.2194      1.00000
      6       2.9028     -0.03506
      7       4.1523     -0.00000
      8       5.1868     -0.00000
      9       6.0575     -0.00000
     10       7.2160     -0.00000
     11       7.8634     -0.00000
     12       8.4612      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
      4      -0.7148      1.00000
      5      -0.0472      1.00000
      6       1.0152      1.00000
      7       2.8380     -0.00151
      8       3.3974     -0.00000
      9       5.3872     -0.00000
     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
      4      -0.7148      1.00000
      5      -0.0472      1.00000
      6       1.0152      1.00000
      7       2.8380     -0.00151
      8       3.3974     -0.00000
      9       5.3872     -0.00000
     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
      4      -0.7148      1.00000
      5      -0.0472      1.00000
      6       1.0152      1.00000
      7       2.8380     -0.00151
      8       3.3974     -0.00000
      9       5.3872     -0.00000
     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
      4      -0.7148      1.00000
      5      -0.0472      1.00000
      6       1.0152      1.00000
      7       2.8380     -0.00151
      8       3.3974     -0.00000
      9       5.3872     -0.00000
     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
      4      -0.7148      1.00000
      5      -0.0472      1.00000
      6       1.0152      1.00000
      7       2.8380     -0.00151
      8       3.3974     -0.00000
      9       5.3872     -0.00000
     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0925      1.00000
      2      -4.7860      1.00000
      3      -2.7361      1.00000
      4      -0.7148      1.00000
      5      -0.0472      1.00000
      6       1.0152      1.00000
      7       2.8380     -0.00151
      8       3.3974     -0.00000
      9       5.3872     -0.00000
     10       6.6587     -0.00000
     11       7.3518     -0.00000
     12       8.2805      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6194      1.00000
      2      -3.5548      1.00000
      3      -2.3642      1.00000
      4      -2.2760      1.00000
      5      -0.5637      1.00000
      6       0.2747      1.00000
      7       2.4920      1.00797
      8       2.8766     -0.02907
      9       5.3703     -0.00000
     10       5.8578     -0.00000
     11       6.9988     -0.00000
     12       8.1152     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6194      1.00000
      2      -3.5548      1.00000
      3      -2.3642      1.00000
      4      -2.2760      1.00000
      5      -0.5637      1.00000
      6       0.2747      1.00000
      7       2.4920      1.00797
      8       2.8766     -0.02907
      9       5.3703     -0.00000
     10       5.8578     -0.00000
     11       6.9988     -0.00000
     12       8.1152     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6194      1.00000
      2      -3.5548      1.00000
      3      -2.3642      1.00000
      4      -2.2760      1.00000
      5      -0.5637      1.00000
      6       0.2747      1.00000
      7       2.4920      1.00797
      8       2.8766     -0.02907
      9       5.3703     -0.00000
     10       5.8578     -0.00000
     11       6.9988     -0.00000
     12       8.1152     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3414      1.00000
      2      -7.0342      1.00000
      3      -4.9794      1.00000
      4      -2.2046      1.00000
      5       1.0315      1.00000
      6       4.3933     -0.00000
      7       5.1202     -0.00000
      8       5.6507     -0.00000
      9       6.3934     -0.00000
     10       6.5639     -0.00000
     11       7.1219     -0.00000
     12       8.0126     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3414      1.00000
      2      -7.0342      1.00000
      3      -4.9794      1.00000
      4      -2.2046      1.00000
      5       1.0315      1.00000
      6       4.3933     -0.00000
      7       5.1202     -0.00000
      8       5.6507     -0.00000
      9       6.3934     -0.00000
     10       6.5639     -0.00000
     11       7.1219     -0.00000
     12       8.0126     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3414      1.00000
      2      -7.0342      1.00000
      3      -4.9794      1.00000
      4      -2.2046      1.00000
      5       1.0315      1.00000
      6       4.3933     -0.00000
      7       5.1202     -0.00000
      8       5.6507     -0.00000
      9       6.3934     -0.00000
     10       6.5639     -0.00000
     11       7.1219     -0.00000
     12       8.0126     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60697
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60697
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60696
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5950      1.00000
      2      -5.2875      1.00000
      3      -3.2305      1.00000
      4      -0.5207      1.00000
      5       1.5219      1.00000
      6       2.6426      0.60697
      7       3.2144     -0.00039
      8       4.2678     -0.00000
      9       4.8049     -0.00000
     10       5.5798     -0.00000
     11       6.6237     -0.00000
     12       7.3631     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3419      1.00000
      2      -3.0477      1.00000
      3      -1.6063      1.00000
      4      -1.1080      1.00000
      5      -0.2605      1.00000
      6       1.6177      1.00000
      7       2.1355      1.00054
      8       3.5707     -0.00000
      9       4.4650     -0.00000
     10       5.0820     -0.00000
     11       5.4910     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5941      1.00000
      2      -3.2958      1.00000
      3      -1.2745      1.00000
      4       0.6858      1.00000
      5       0.7757      1.00000
      6       1.3404      1.00000
      7       2.1584      1.00093
      8       2.5884      0.80935
      9       4.0078     -0.00000
     10       4.7284     -0.00000
     11       4.9239     -0.00000
     12       6.8442     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5941      1.00000
      2      -3.2958      1.00000
      3      -1.2745      1.00000
      4       0.6858      1.00000
      5       0.7757      1.00000
      6       1.3404      1.00000
      7       2.1584      1.00093
      8       2.5884      0.80935
      9       4.0078     -0.00000
     10       4.7284     -0.00000
     11       4.9239     -0.00000
     12       6.8442     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5941      1.00000
      2      -3.2958      1.00000
      3      -1.2745      1.00000
      4       0.6858      1.00000
      5       0.7757      1.00000
      6       1.3404      1.00000
      7       2.1584      1.00093
      8       2.5884      0.80935
      9       4.0078     -0.00000
     10       4.7284     -0.00000
     11       4.9239     -0.00000
     12       6.8442     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1373      1.00000
      2      -2.0597      1.00000
      3      -0.8830      1.00000
      4      -0.8403      1.00000
      5       0.5842      1.00000
      6       0.7592      1.00000
      7       1.6341      1.00000
      8       1.8593      1.00000
      9       3.9865     -0.00000
     10       4.3033     -0.00000
     11       4.6948     -0.00000
     12       6.7561     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1373      1.00000
      2      -2.0597      1.00000
      3      -0.8830      1.00000
      4      -0.8403      1.00000
      5       0.5842      1.00000
      6       0.7592      1.00000
      7       1.6341      1.00000
      8       1.8593      1.00000
      9       3.9865     -0.00000
     10       4.3033     -0.00000
     11       4.6948     -0.00000
     12       6.7561     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1373      1.00000
      2      -2.0597      1.00000
      3      -0.8830      1.00000
      4      -0.8403      1.00000
      5       0.5842      1.00000
      6       0.7592      1.00000
      7       1.6341      1.00000
      8       1.8593      1.00000
      9       3.9865     -0.00000
     10       4.3033     -0.00000
     11       4.6948     -0.00000
     12       6.7561     -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  23.550  -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  23.550  -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
117.889 -62.952  -0.000  -0.329  -0.000   0.000   0.015   0.000
-62.952  33.616   0.000   0.166   0.000  -0.000  -0.007   0.000
 -0.000   0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.329   0.166   0.000   1.635   0.000  -0.000  -0.252  -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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.5435: real time     99.9047
    FORNL :  cpu time      0.1969: real time      0.1983
    FORCOR:  cpu time      1.2008: real time      1.2047
    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
 -----------------------------------------------------------------------------------------------
   -.126E-05 0.675E-06 0.155E+03   0.491E-13 0.276E-13 -.154E+03   0.168E-05 -.787E-06 -.909E+00
   -.548E-06 -.612E-07 0.509E+02   -.135E-12 -.775E-13 -.514E+02   0.654E-06 -.203E-07 0.467E+00
   0.540E-06 0.445E-06 -.510E+02   0.131E-12 0.722E-13 0.515E+02   -.422E-06 -.566E-06 -.447E+00
   -.200E-05 0.776E-06 -.155E+03   -.412E-13 -.231E-13 0.154E+03   0.206E-05 -.829E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.554E-05 0.754E-06 0.553E-02   0.416E-14 -.674E-15 0.000E+00   0.397E-05 -.220E-05 -.845E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.018054
      1.42873      0.82488      2.34188        -0.000001     -0.000000      0.007439
      2.85746      1.64976      4.69362         0.000000      0.000000      0.008398
      0.00000      0.00000      7.03944         0.000001      0.000000      0.002217
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.004475


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92963210 eV

  energy  without entropy=      -10.92780249  energy(sigma->0) =      -10.92902223
 
 d Force = 0.3657873E-04[ 0.319E-04, 0.412E-04]  d Energy = 0.2628521E-04 0.103E-04
 d Force = 0.3044639E+00[ 0.304E+00, 0.305E+00]  d Ewald  = 0.3044639E+00-0.133E-08


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


    POTLOK:  cpu time      1.2009: real time      1.2042


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.631E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1184
 eigenvalue spectrum of G is  3.1184


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


    WAVPRE:  cpu time      0.0037: real time      0.0508
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0315: real time      0.0316
    POTLOK:  cpu time      1.2029: real time      1.2059
    EDDIAG:  cpu time    135.9723: real time    136.4787
    CHARGE:  cpu time      0.1032: real time      0.1036
 writing wavefunctions
     LOOP+:  cpu time   1612.9275: real time   1619.2470


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


    POTLOK:  cpu time      0.4304: real time      0.4317
    SETDIJ:  cpu time      0.7901: real time      0.7918
    TRIAL :  cpu time    135.8586: real time    136.3650
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    137.1859: real time    137.8161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2343757E-03  (-0.3012216E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025523 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.07510639
  -Hartree energ DENC   =      -501.82521788
  -exchange      EXHF   =        26.44791380
  -V(xc)+E(xc)   XCENC  =       -66.90731795
  PAW double counting   =     82806.74735784   -82725.98484267
  entropy T*S    EENTRO =        -0.00190876
  eigenvalues    EBANDS =       -34.38993293
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92939841 eV

  energy without entropy =      -10.92748965  energy(sigma->0) =      -10.92876216
  exchange ACFDT corr.  =        -0.00323385  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7922: real time      0.7939
    TRIAL :  cpu time    135.5609: real time    136.0688
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.8671: real time    137.3784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264000E-03  (-0.6562860E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025513 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.07510639
  -Hartree energ DENC   =      -501.70231018
  -exchange      EXHF   =        26.44707966
  -V(xc)+E(xc)   XCENC  =       -66.90760279
  PAW double counting   =     82805.84859306   -82725.08606392
  entropy T*S    EENTRO =        -0.00191853
  eigenvalues    EBANDS =       -34.51185143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92952481 eV

  energy without entropy =      -10.92760628  energy(sigma->0) =      -10.92888530
  exchange ACFDT corr.  =        -0.00324017  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7901: real time      0.7918
    TRIAL :  cpu time    135.2941: real time    135.7940
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    136.5990: real time    137.1024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4769927E-04  (-0.1008609E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025527 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.07510639
  -Hartree energ DENC   =      -501.61674804
  -exchange      EXHF   =        26.44638594
  -V(xc)+E(xc)   XCENC  =       -66.90783994
  PAW double counting   =     82804.86002501   -82724.09749234
  entropy T*S    EENTRO =        -0.00192221
  eigenvalues    EBANDS =       -34.59652416
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92957251 eV

  energy without entropy =      -10.92765030  energy(sigma->0) =      -10.92893178
  exchange ACFDT corr.  =        -0.00324633  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7940: real time      0.7961
    TRIAL :  cpu time    135.0497: real time    135.5589
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.3570: real time    136.8701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5004331E-04  (-0.2424674E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025549 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.07510639
  -Hartree energ DENC   =      -501.62057445
  -exchange      EXHF   =        26.44621773
  -V(xc)+E(xc)   XCENC  =       -66.90789748
  PAW double counting   =     82804.57801103   -82723.81546441
  entropy T*S    EENTRO =        -0.00192180
  eigenvalues    EBANDS =       -34.59253230
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92962256 eV

  energy without entropy =      -10.92770075  energy(sigma->0) =      -10.92898196
  exchange ACFDT corr.  =        -0.00324898  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4092
    SETDIJ:  cpu time      0.7932: real time      0.7948
    TRIAL :  cpu time    135.2185: real time    135.7260
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.5245: real time    137.0353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1695501E-04  (-0.2608061E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025563 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.07510639
  -Hartree energ DENC   =      -501.66288251
  -exchange      EXHF   =        26.44637266
  -V(xc)+E(xc)   XCENC  =       -66.90784431
  PAW double counting   =     82805.41381139   -82724.65127121
  entropy T*S    EENTRO =        -0.00192083
  eigenvalues    EBANDS =       -34.55044326
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963951 eV

  energy without entropy =      -10.92771868  energy(sigma->0) =      -10.92899923
  exchange ACFDT corr.  =        -0.00324903  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7945: real time      0.7960
    TRIAL :  cpu time    135.5474: real time    136.0488
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    136.8573: real time    137.3619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1237690E-04  (-0.5130265E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025561 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.07510639
  -Hartree energ DENC   =      -501.68854696
  -exchange      EXHF   =        26.44654405
  -V(xc)+E(xc)   XCENC  =       -66.90778429
  PAW double counting   =     82807.37804903   -82726.61549724
  entropy T*S    EENTRO =        -0.00192113
  eigenvalues    EBANDS =       -34.52503518
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965189 eV

  energy without entropy =      -10.92773076  energy(sigma->0) =      -10.92901151
  exchange ACFDT corr.  =        -0.00324850  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4097
    SETDIJ:  cpu time      0.7925: real time      0.7942
    TRIAL :  cpu time    136.0515: real time    136.5650
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.8608: real time    136.3583
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    273.2186: real time    274.2331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3761764E-05  (-0.7761085E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025550 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.07510639
  -Hartree energ DENC   =      -501.68577905
  -exchange      EXHF   =        26.44656738
  -V(xc)+E(xc)   XCENC  =       -66.90776252
  PAW double counting   =     82810.07011659   -82729.30755907
  entropy T*S    EENTRO =        -0.00192263
  eigenvalues    EBANDS =       -34.52788746
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965565 eV

  energy without entropy =      -10.92773302  energy(sigma->0) =      -10.92901477
  exchange ACFDT corr.  =        -0.00324861  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0447


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3879       2 -70.4166       3 -70.4081       4 -70.3722
 
 
 
 E-fermi :   2.6686     XC(G=0):  -4.7847     alpha+bet : -8.1680

 Fermi energy:         2.6686430351

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3176      1.00000
      2     -10.0177      1.00000
      3      -7.9840      1.00000
      4      -5.2367      1.00000
      5      -1.9030      1.00000
      6       2.0325      1.00003
      7       4.5085     -0.00000
      8       6.5169     -0.00000
      9       6.7010     -0.00000
     10      10.8382      0.00000
     11      10.8456      0.00000
     12      15.5952      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7692      1.00000
      3      -7.7337      1.00000
      4      -4.9816      1.00000
      5      -1.6527      1.00000
      6       2.2789      1.00946
      7       4.7198     -0.00000
      8       6.7233     -0.00000
      9       6.9020     -0.00000
     10      10.9721      0.00000
     11      11.0262      0.00000
     12      12.3653      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7692      1.00000
      3      -7.7337      1.00000
      4      -4.9816      1.00000
      5      -1.6527      1.00000
      6       2.2789      1.00946
      7       4.7198     -0.00000
      8       6.7233     -0.00000
      9       6.9020     -0.00000
     10      10.9721      0.00000
     11      11.0262      0.00000
     12      12.3653      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7692      1.00000
      3      -7.7337      1.00000
      4      -4.9816      1.00000
      5      -1.6527      1.00000
      6       2.2789      1.00946
      7       4.7198     -0.00000
      8       6.7233     -0.00000
      9       6.9020     -0.00000
     10      10.9721      0.00000
     11      11.0262      0.00000
     12      12.3653      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0235      1.00000
      3      -6.9825      1.00000
      4      -4.2189      1.00000
      5      -0.9061      1.00000
      6       2.9834     -0.02421
      7       5.3348     -0.00000
      8       7.2768     -0.00000
      9       7.4460     -0.00000
     10       8.6238      0.00000
     11       9.4688      0.00000
     12      11.1696      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0235      1.00000
      3      -6.9825      1.00000
      4      -4.2189      1.00000
      5      -0.9061      1.00000
      6       2.9834     -0.02421
      7       5.3348     -0.00000
      8       7.2768     -0.00000
      9       7.4460     -0.00000
     10       8.6238      0.00000
     11       9.4688      0.00000
     12      11.1696      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0235      1.00000
      3      -6.9825      1.00000
      4      -4.2189      1.00000
      5      -0.9061      1.00000
      6       2.9834     -0.02421
      7       5.3348     -0.00000
      8       7.2768     -0.00000
      9       7.4460     -0.00000
     10       8.6238      0.00000
     11       9.4688      0.00000
     12      11.1696      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.7789      1.00000
      3      -5.7289      1.00000
      4      -2.9559      1.00000
      5       0.3142      1.00000
      6       3.8554     -0.00000
      7       4.8048     -0.00000
      8       5.8536     -0.00000
      9       6.4576     -0.00000
     10       7.6454     -0.00000
     11       8.3828      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.7789      1.00000
      3      -5.7289      1.00000
      4      -2.9559      1.00000
      5       0.3142      1.00000
      6       3.8554     -0.00000
      7       4.8048     -0.00000
      8       5.8536     -0.00000
      9       6.4576     -0.00000
     10       7.6454     -0.00000
     11       8.3828      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.7789      1.00000
      3      -5.7289      1.00000
      4      -2.9559      1.00000
      5       0.3142      1.00000
      6       3.8554     -0.00000
      7       4.8048     -0.00000
      8       5.8536     -0.00000
      9       6.4576     -0.00000
     10       7.6454     -0.00000
     11       8.3828      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3370      1.00000
      2      -6.0317      1.00000
      3      -3.9739      1.00000
      4      -1.2454      1.00000
      5       0.8182      1.00000
      6       1.9925      1.00001
      7       2.5479      0.92243
      8       4.2824     -0.00000
      9       5.7607     -0.00000
     10       6.8278     -0.00000
     11       7.8882     -0.00000
     12       9.4596      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3370      1.00000
      2      -6.0317      1.00000
      3      -3.9739      1.00000
      4      -1.2454      1.00000
      5       0.8182      1.00000
      6       1.9925      1.00001
      7       2.5479      0.92243
      8       4.2824     -0.00000
      9       5.7607     -0.00000
     10       6.8278     -0.00000
     11       7.8882     -0.00000
     12       9.4606      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3370      1.00000
      2      -6.0317      1.00000
      3      -3.9739      1.00000
      4      -1.2454      1.00000
      5       0.8182      1.00000
      6       1.9925      1.00001
      7       2.5479      0.92243
      8       4.2824     -0.00000
      9       5.7607     -0.00000
     10       6.8278     -0.00000
     11       7.8882     -0.00000
     12       9.4827      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0832      1.00000
      2      -3.7866      1.00000
      3      -2.3382      1.00000
      4      -1.8266      1.00000
      5      -0.9853      1.00000
      6       0.9238      1.00000
      7       1.5148      1.00000
      8       3.8706     -0.00000
      9       4.2835     -0.00000
     10       6.7585     -0.00000
     11       7.6650     -0.00000
     12       9.8420      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0832      1.00000
      2      -3.7866      1.00000
      3      -2.3382      1.00000
      4      -1.8266      1.00000
      5      -0.9853      1.00000
      6       0.9238      1.00000
      7       1.5148      1.00000
      8       3.8706     -0.00000
      9       4.2835     -0.00000
     10       6.7585     -0.00000
     11       7.6650     -0.00000
     12       9.8420      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0832      1.00000
      2      -3.7866      1.00000
      3      -2.3382      1.00000
      4      -1.8266      1.00000
      5      -0.9853      1.00000
      6       0.9238      1.00000
      7       1.5148      1.00000
      8       3.8706     -0.00000
      9       4.2835     -0.00000
     10       6.7585     -0.00000
     11       7.6650     -0.00000
     12       9.8420      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.2722      1.00000
      3      -7.2330      1.00000
      4      -4.4728      1.00000
      5      -1.1542      1.00000
      6       2.7547      0.16948
      7       5.1351     -0.00000
      8       7.1253     -0.00000
      9       7.2859     -0.00000
     10      10.4622      0.00000
     11      10.4847      0.00000
     12      11.1821      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.2722      1.00000
      3      -7.2330      1.00000
      4      -4.4728      1.00000
      5      -1.1542      1.00000
      6       2.7547      0.16948
      7       5.1351     -0.00000
      8       7.1253     -0.00000
      9       7.2859     -0.00000
     10      10.4622      0.00000
     11      10.4847      0.00000
     12      11.2432      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.2722      1.00000
      3      -7.2330      1.00000
      4      -4.4728      1.00000
      5      -1.1542      1.00000
      6       2.7547      0.16948
      7       5.1351     -0.00000
      8       7.1253     -0.00000
      9       7.2859     -0.00000
     10      10.4622      0.00000
     11      10.4847      0.00000
     12      11.1851      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
      4      -3.4597      1.00000
      5      -0.1670      1.00000
      6       3.6340     -0.00000
      7       5.8485     -0.00000
      8       6.7182     -0.00000
      9       7.7308     -0.00000
     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1445      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
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     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1445      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
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     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1445      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
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     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1445      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
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     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1445      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
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     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1445      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
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     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
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     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
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     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
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     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
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     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
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     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0872      1.00000
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     10       6.6584     -0.00000
     11       7.3544     -0.00000
     12       8.2804      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
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     10       6.6584     -0.00000
     11       7.3544     -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       6.6584     -0.00000
     11       7.3544     -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       6.6584     -0.00000
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
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     10       6.6584     -0.00000
     11       7.3544     -0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
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     10       6.6584     -0.00000
     11       7.3544     -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       5.8579     -0.00000
     11       7.0031     -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       5.8579     -0.00000
     11       7.0031     -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       7.0031     -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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 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
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 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
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 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
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 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
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     11       6.6219     -0.00000
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 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
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     11       6.6219     -0.00000
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 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
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     10       5.5814     -0.00000
     11       6.6219     -0.00000
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 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
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      3      -3.2289      1.00000
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     10       5.5814     -0.00000
     11       6.6219     -0.00000
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 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
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     10       5.0822     -0.00000
     11       5.4923     -0.00000
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 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
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     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
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     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
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     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
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     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
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     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5887      1.00000
      2      -3.2933      1.00000
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      9       4.0093     -0.00000
     10       4.7288     -0.00000
     11       4.9250     -0.00000
     12       6.8432     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5887      1.00000
      2      -3.2933      1.00000
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      9       4.0093     -0.00000
     10       4.7288     -0.00000
     11       4.9250     -0.00000
     12       6.8432     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5887      1.00000
      2      -3.2933      1.00000
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      4       0.6897      1.00000
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      9       4.0093     -0.00000
     10       4.7288     -0.00000
     11       4.9250     -0.00000
     12       6.8435     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1319      1.00000
      2      -2.0543      1.00000
      3      -0.8801      1.00000
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     10       4.3023     -0.00000
     11       4.6949     -0.00000
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 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1319      1.00000
      2      -2.0543      1.00000
      3      -0.8801      1.00000
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     10       4.3023     -0.00000
     11       4.6949     -0.00000
     12       6.7553     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1319      1.00000
      2      -2.0543      1.00000
      3      -0.8801      1.00000
      4      -0.8379      1.00000
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      7       1.6355      1.00000
      8       1.8611      1.00000
      9       3.9870     -0.00000
     10       4.3023     -0.00000
     11       4.6949     -0.00000
     12       6.7553     -0.00000
 Fermi energy:         2.6686430351

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3176      1.00000
      2     -10.0177      1.00000
      3      -7.9840      1.00000
      4      -5.2367      1.00000
      5      -1.9030      1.00000
      6       2.0325      1.00003
      7       4.5085     -0.00000
      8       6.5169     -0.00000
      9       6.7010     -0.00000
     10      10.8382      0.00000
     11      10.8456      0.00000
     12      15.5946      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7692      1.00000
      3      -7.7337      1.00000
      4      -4.9816      1.00000
      5      -1.6527      1.00000
      6       2.2789      1.00946
      7       4.7198     -0.00000
      8       6.7233     -0.00000
      9       6.9020     -0.00000
     10      10.9721      0.00000
     11      11.0262      0.00000
     12      12.3653      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7692      1.00000
      3      -7.7337      1.00000
      4      -4.9816      1.00000
      5      -1.6527      1.00000
      6       2.2789      1.00946
      7       4.7198     -0.00000
      8       6.7233     -0.00000
      9       6.9020     -0.00000
     10      10.9721      0.00000
     11      11.0262      0.00000
     12      12.3653      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7692      1.00000
      3      -7.7337      1.00000
      4      -4.9816      1.00000
      5      -1.6527      1.00000
      6       2.2789      1.00946
      7       4.7198     -0.00000
      8       6.7233     -0.00000
      9       6.9020     -0.00000
     10      10.9721      0.00000
     11      11.0262      0.00000
     12      12.3653      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0235      1.00000
      3      -6.9825      1.00000
      4      -4.2189      1.00000
      5      -0.9061      1.00000
      6       2.9834     -0.02421
      7       5.3348     -0.00000
      8       7.2768     -0.00000
      9       7.4460     -0.00000
     10       8.6238      0.00000
     11       9.4688      0.00000
     12      11.1696      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0235      1.00000
      3      -6.9825      1.00000
      4      -4.2189      1.00000
      5      -0.9061      1.00000
      6       2.9834     -0.02421
      7       5.3348     -0.00000
      8       7.2768     -0.00000
      9       7.4460     -0.00000
     10       8.6238      0.00000
     11       9.4688      0.00000
     12      11.1696      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0235      1.00000
      3      -6.9825      1.00000
      4      -4.2189      1.00000
      5      -0.9061      1.00000
      6       2.9834     -0.02421
      7       5.3348     -0.00000
      8       7.2768     -0.00000
      9       7.4460     -0.00000
     10       8.6238      0.00000
     11       9.4688      0.00000
     12      11.1696      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.7789      1.00000
      3      -5.7289      1.00000
      4      -2.9559      1.00000
      5       0.3142      1.00000
      6       3.8554     -0.00000
      7       4.8048     -0.00000
      8       5.8536     -0.00000
      9       6.4576     -0.00000
     10       7.6454     -0.00000
     11       8.3828      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.7789      1.00000
      3      -5.7289      1.00000
      4      -2.9559      1.00000
      5       0.3142      1.00000
      6       3.8554     -0.00000
      7       4.8048     -0.00000
      8       5.8536     -0.00000
      9       6.4576     -0.00000
     10       7.6454     -0.00000
     11       8.3828      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.7789      1.00000
      3      -5.7289      1.00000
      4      -2.9559      1.00000
      5       0.3142      1.00000
      6       3.8554     -0.00000
      7       4.8048     -0.00000
      8       5.8536     -0.00000
      9       6.4576     -0.00000
     10       7.6454     -0.00000
     11       8.3828      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3370      1.00000
      2      -6.0317      1.00000
      3      -3.9739      1.00000
      4      -1.2454      1.00000
      5       0.8182      1.00000
      6       1.9925      1.00001
      7       2.5479      0.92243
      8       4.2824     -0.00000
      9       5.7607     -0.00000
     10       6.8278     -0.00000
     11       7.8882     -0.00000
     12       9.4556      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3370      1.00000
      2      -6.0317      1.00000
      3      -3.9739      1.00000
      4      -1.2454      1.00000
      5       0.8182      1.00000
      6       1.9925      1.00001
      7       2.5479      0.92243
      8       4.2824     -0.00000
      9       5.7607     -0.00000
     10       6.8278     -0.00000
     11       7.8882     -0.00000
     12       9.4596      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3370      1.00000
      2      -6.0317      1.00000
      3      -3.9739      1.00000
      4      -1.2454      1.00000
      5       0.8182      1.00000
      6       1.9925      1.00001
      7       2.5479      0.92243
      8       4.2824     -0.00000
      9       5.7607     -0.00000
     10       6.8278     -0.00000
     11       7.8882     -0.00000
     12       9.4561      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0832      1.00000
      2      -3.7866      1.00000
      3      -2.3382      1.00000
      4      -1.8266      1.00000
      5      -0.9853      1.00000
      6       0.9238      1.00000
      7       1.5148      1.00000
      8       3.8706     -0.00000
      9       4.2835     -0.00000
     10       6.7585     -0.00000
     11       7.6650     -0.00000
     12       9.8420      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0832      1.00000
      2      -3.7866      1.00000
      3      -2.3382      1.00000
      4      -1.8266      1.00000
      5      -0.9853      1.00000
      6       0.9238      1.00000
      7       1.5148      1.00000
      8       3.8706     -0.00000
      9       4.2835     -0.00000
     10       6.7585     -0.00000
     11       7.6650     -0.00000
     12       9.8420      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0832      1.00000
      2      -3.7866      1.00000
      3      -2.3382      1.00000
      4      -1.8266      1.00000
      5      -0.9853      1.00000
      6       0.9238      1.00000
      7       1.5148      1.00000
      8       3.8706     -0.00000
      9       4.2835     -0.00000
     10       6.7585     -0.00000
     11       7.6650     -0.00000
     12       9.8420      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.2722      1.00000
      3      -7.2330      1.00000
      4      -4.4728      1.00000
      5      -1.1542      1.00000
      6       2.7547      0.16948
      7       5.1351     -0.00000
      8       7.1253     -0.00000
      9       7.2859     -0.00000
     10      10.4622      0.00000
     11      10.4847      0.00000
     12      11.1826      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.2722      1.00000
      3      -7.2330      1.00000
      4      -4.4728      1.00000
      5      -1.1542      1.00000
      6       2.7547      0.16948
      7       5.1351     -0.00000
      8       7.1253     -0.00000
      9       7.2859     -0.00000
     10      10.4622      0.00000
     11      10.4847      0.00000
     12      11.1822      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.2722      1.00000
      3      -7.2330      1.00000
      4      -4.4728      1.00000
      5      -1.1542      1.00000
      6       2.7547      0.16948
      7       5.1351     -0.00000
      8       7.1253     -0.00000
      9       7.2859     -0.00000
     10      10.4622      0.00000
     11      10.4847      0.00000
     12      11.1847      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
      4      -3.4597      1.00000
      5      -0.1670      1.00000
      6       3.6340     -0.00000
      7       5.8485     -0.00000
      8       6.7182     -0.00000
      9       7.7308     -0.00000
     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1447      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
      4      -3.4597      1.00000
      5      -0.1670      1.00000
      6       3.6340     -0.00000
      7       5.8485     -0.00000
      8       6.7182     -0.00000
      9       7.7308     -0.00000
     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1450      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
      4      -3.4597      1.00000
      5      -0.1670      1.00000
      6       3.6340     -0.00000
      7       5.8485     -0.00000
      8       6.7182     -0.00000
      9       7.7308     -0.00000
     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1448      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
      4      -3.4597      1.00000
      5      -0.1670      1.00000
      6       3.6340     -0.00000
      7       5.8485     -0.00000
      8       6.7182     -0.00000
      9       7.7308     -0.00000
     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1447      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
      4      -3.4597      1.00000
      5      -0.1670      1.00000
      6       3.6340     -0.00000
      7       5.8485     -0.00000
      8       6.7182     -0.00000
      9       7.7308     -0.00000
     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1445      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5798      1.00000
      2      -8.2772      1.00000
      3      -6.2309      1.00000
      4      -3.4597      1.00000
      5      -0.1670      1.00000
      6       3.6340     -0.00000
      7       5.8485     -0.00000
      8       6.7182     -0.00000
      9       7.7308     -0.00000
     10       7.9465     -0.00000
     11       8.2546      0.00000
     12       9.1447      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
      2      -6.7817      1.00000
      3      -4.7262      1.00000
      4      -1.9593      1.00000
      5       1.2203      1.00000
      6       2.9074     -0.03523
      7       4.1544     -0.00000
      8       5.1850     -0.00000
      9       6.0592     -0.00000
     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
      2      -6.7817      1.00000
      3      -4.7262      1.00000
      4      -1.9593      1.00000
      5       1.2203      1.00000
      6       2.9074     -0.03523
      7       4.1544     -0.00000
      8       5.1850     -0.00000
      9       6.0592     -0.00000
     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
      2      -6.7817      1.00000
      3      -4.7262      1.00000
      4      -1.9593      1.00000
      5       1.2203      1.00000
      6       2.9074     -0.03523
      7       4.1544     -0.00000
      8       5.1850     -0.00000
      9       6.0592     -0.00000
     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
      2      -6.7817      1.00000
      3      -4.7262      1.00000
      4      -1.9593      1.00000
      5       1.2203      1.00000
      6       2.9074     -0.03523
      7       4.1544     -0.00000
      8       5.1850     -0.00000
      9       6.0592     -0.00000
     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
      2      -6.7817      1.00000
      3      -4.7262      1.00000
      4      -1.9593      1.00000
      5       1.2203      1.00000
      6       2.9074     -0.03523
      7       4.1544     -0.00000
      8       5.1850     -0.00000
      9       6.0592     -0.00000
     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0864      1.00000
      2      -6.7817      1.00000
      3      -4.7262      1.00000
      4      -1.9593      1.00000
      5       1.2203      1.00000
      6       2.9074     -0.03523
      7       4.1544     -0.00000
      8       5.1850     -0.00000
      9       6.0592     -0.00000
     10       7.2148     -0.00000
     11       7.8667     -0.00000
     12       8.4613      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0872      1.00000
      2      -4.7836      1.00000
      3      -2.7345      1.00000
      4      -0.7102      1.00000
      5      -0.0464      1.00000
      6       1.0167      1.00000
      7       2.8392     -0.00200
      8       3.3981     -0.00000
      9       5.3869     -0.00000
     10       6.6584     -0.00000
     11       7.3544     -0.00000
     12       8.2804      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0872      1.00000
      2      -4.7836      1.00000
      3      -2.7345      1.00000
      4      -0.7102      1.00000
      5      -0.0464      1.00000
      6       1.0167      1.00000
      7       2.8392     -0.00200
      8       3.3981     -0.00000
      9       5.3869     -0.00000
     10       6.6584     -0.00000
     11       7.3544     -0.00000
     12       8.2804      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0872      1.00000
      2      -4.7836      1.00000
      3      -2.7345      1.00000
      4      -0.7102      1.00000
      5      -0.0464      1.00000
      6       1.0167      1.00000
      7       2.8392     -0.00200
      8       3.3981     -0.00000
      9       5.3869     -0.00000
     10       6.6584     -0.00000
     11       7.3544     -0.00000
     12       8.2804      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0872      1.00000
      2      -4.7836      1.00000
      3      -2.7345      1.00000
      4      -0.7102      1.00000
      5      -0.0464      1.00000
      6       1.0167      1.00000
      7       2.8392     -0.00200
      8       3.3981     -0.00000
      9       5.3869     -0.00000
     10       6.6584     -0.00000
     11       7.3544     -0.00000
     12       8.2804      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0872      1.00000
      2      -4.7836      1.00000
      3      -2.7345      1.00000
      4      -0.7102      1.00000
      5      -0.0464      1.00000
      6       1.0167      1.00000
      7       2.8392     -0.00200
      8       3.3981     -0.00000
      9       5.3869     -0.00000
     10       6.6584     -0.00000
     11       7.3544     -0.00000
     12       8.2804      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0872      1.00000
      2      -4.7836      1.00000
      3      -2.7345      1.00000
      4      -0.7102      1.00000
      5      -0.0464      1.00000
      6       1.0167      1.00000
      7       2.8392     -0.00200
      8       3.3981     -0.00000
      9       5.3869     -0.00000
     10       6.6584     -0.00000
     11       7.3544     -0.00000
     12       8.2804      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6140      1.00000
      2      -3.5493      1.00000
      3      -2.3613      1.00000
      4      -2.2737      1.00000
      5      -0.5619      1.00000
      6       0.2759      1.00000
      7       2.4910      1.00937
      8       2.8760     -0.02837
      9       5.3712     -0.00000
     10       5.8579     -0.00000
     11       7.0031     -0.00000
     12       8.1163     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6140      1.00000
      2      -3.5493      1.00000
      3      -2.3613      1.00000
      4      -2.2737      1.00000
      5      -0.5619      1.00000
      6       0.2759      1.00000
      7       2.4910      1.00937
      8       2.8760     -0.02837
      9       5.3712     -0.00000
     10       5.8579     -0.00000
     11       7.0031     -0.00000
     12       8.1163     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6140      1.00000
      2      -3.5493      1.00000
      3      -2.3613      1.00000
      4      -2.2737      1.00000
      5      -0.5619      1.00000
      6       0.2759      1.00000
      7       2.4910      1.00937
      8       2.8760     -0.02837
      9       5.3712     -0.00000
     10       5.8579     -0.00000
     11       7.0031     -0.00000
     12       8.1163     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3361      1.00000
      2      -7.0318      1.00000
      3      -4.9779      1.00000
      4      -2.2055      1.00000
      5       1.0320      1.00000
      6       4.3938     -0.00000
      7       5.1249     -0.00000
      8       5.6534     -0.00000
      9       6.3954     -0.00000
     10       6.5661     -0.00000
     11       7.1203     -0.00000
     12       8.0144     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3361      1.00000
      2      -7.0318      1.00000
      3      -4.9779      1.00000
      4      -2.2055      1.00000
      5       1.0320      1.00000
      6       4.3938     -0.00000
      7       5.1249     -0.00000
      8       5.6534     -0.00000
      9       6.3954     -0.00000
     10       6.5661     -0.00000
     11       7.1203     -0.00000
     12       8.0144     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3361      1.00000
      2      -7.0318      1.00000
      3      -4.9779      1.00000
      4      -2.2055      1.00000
      5       1.0320      1.00000
      6       4.3938     -0.00000
      7       5.1249     -0.00000
      8       5.6534     -0.00000
      9       6.3954     -0.00000
     10       6.5661     -0.00000
     11       7.1203     -0.00000
     12       8.0144     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
      2      -5.2851      1.00000
      3      -3.2289      1.00000
      4      -0.5212      1.00000
      5       1.5268      1.00000
      6       2.6445      0.60369
      7       3.2160     -0.00038
      8       4.2724     -0.00000
      9       4.8069     -0.00000
     10       5.5814     -0.00000
     11       6.6219     -0.00000
     12       7.3635     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
      2      -5.2851      1.00000
      3      -3.2289      1.00000
      4      -0.5212      1.00000
      5       1.5268      1.00000
      6       2.6445      0.60369
      7       3.2160     -0.00038
      8       4.2724     -0.00000
      9       4.8069     -0.00000
     10       5.5814     -0.00000
     11       6.6219     -0.00000
     12       7.3635     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
      2      -5.2851      1.00000
      3      -3.2289      1.00000
      4      -0.5212      1.00000
      5       1.5268      1.00000
      6       2.6445      0.60369
      7       3.2160     -0.00038
      8       4.2724     -0.00000
      9       4.8069     -0.00000
     10       5.5814     -0.00000
     11       6.6219     -0.00000
     12       7.3635     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
      2      -5.2851      1.00000
      3      -3.2289      1.00000
      4      -0.5212      1.00000
      5       1.5268      1.00000
      6       2.6445      0.60369
      7       3.2160     -0.00038
      8       4.2724     -0.00000
      9       4.8069     -0.00000
     10       5.5814     -0.00000
     11       6.6219     -0.00000
     12       7.3635     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
      2      -5.2851      1.00000
      3      -3.2289      1.00000
      4      -0.5212      1.00000
      5       1.5268      1.00000
      6       2.6445      0.60369
      7       3.2160     -0.00038
      8       4.2724     -0.00000
      9       4.8069     -0.00000
     10       5.5814     -0.00000
     11       6.6219     -0.00000
     12       7.3635     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5896      1.00000
      2      -5.2851      1.00000
      3      -3.2289      1.00000
      4      -0.5212      1.00000
      5       1.5268      1.00000
      6       2.6445      0.60369
      7       3.2160     -0.00038
      8       4.2724     -0.00000
      9       4.8069     -0.00000
     10       5.5814     -0.00000
     11       6.6219     -0.00000
     12       7.3635     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
      4      -1.1060      1.00000
      5      -0.2583      1.00000
      6       1.6182      1.00000
      7       2.1361      1.00054
      8       3.5751     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
      4      -1.1060      1.00000
      5      -0.2583      1.00000
      6       1.6182      1.00000
      7       2.1361      1.00054
      8       3.5751     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
      4      -1.1060      1.00000
      5      -0.2583      1.00000
      6       1.6182      1.00000
      7       2.1361      1.00054
      8       3.5751     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
      4      -1.1060      1.00000
      5      -0.2583      1.00000
      6       1.6182      1.00000
      7       2.1361      1.00054
      8       3.5751     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
      4      -1.1060      1.00000
      5      -0.2583      1.00000
      6       1.6182      1.00000
      7       2.1361      1.00054
      8       3.5751     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3365      1.00000
      2      -3.0452      1.00000
      3      -1.6009      1.00000
      4      -1.1060      1.00000
      5      -0.2583      1.00000
      6       1.6182      1.00000
      7       2.1361      1.00054
      8       3.5751     -0.00000
      9       4.4657     -0.00000
     10       5.0822     -0.00000
     11       5.4923     -0.00000
     12       7.0992     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5887      1.00000
      2      -3.2933      1.00000
      3      -1.2728      1.00000
      4       0.6897      1.00000
      5       0.7812      1.00000
      6       1.3426      1.00000
      7       2.1604      1.00095
      8       2.5899      0.80761
      9       4.0093     -0.00000
     10       4.7288     -0.00000
     11       4.9250     -0.00000
     12       6.8433     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5887      1.00000
      2      -3.2933      1.00000
      3      -1.2728      1.00000
      4       0.6897      1.00000
      5       0.7812      1.00000
      6       1.3426      1.00000
      7       2.1604      1.00095
      8       2.5899      0.80761
      9       4.0093     -0.00000
     10       4.7288     -0.00000
     11       4.9250     -0.00000
     12       6.8431     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5887      1.00000
      2      -3.2933      1.00000
      3      -1.2728      1.00000
      4       0.6897      1.00000
      5       0.7812      1.00000
      6       1.3426      1.00000
      7       2.1604      1.00095
      8       2.5899      0.80761
      9       4.0093     -0.00000
     10       4.7288     -0.00000
     11       4.9250     -0.00000
     12       6.8432     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1319      1.00000
      2      -2.0543      1.00000
      3      -0.8801      1.00000
      4      -0.8379      1.00000
      5       0.5895      1.00000
      6       0.7615      1.00000
      7       1.6355      1.00000
      8       1.8611      1.00000
      9       3.9870     -0.00000
     10       4.3023     -0.00000
     11       4.6949     -0.00000
     12       6.7553     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1319      1.00000
      2      -2.0543      1.00000
      3      -0.8801      1.00000
      4      -0.8379      1.00000
      5       0.5895      1.00000
      6       0.7615      1.00000
      7       1.6355      1.00000
      8       1.8611      1.00000
      9       3.9870     -0.00000
     10       4.3023     -0.00000
     11       4.6949     -0.00000
     12       6.7553     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1319      1.00000
      2      -2.0543      1.00000
      3      -0.8801      1.00000
      4      -0.8379      1.00000
      5       0.5895      1.00000
      6       0.7615      1.00000
      7       1.6355      1.00000
      8       1.8611      1.00000
      9       3.9870     -0.00000
     10       4.3023     -0.00000
     11       4.6949     -0.00000
     12       6.7553     -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
117.883 -62.948  -0.000  -0.331   0.000   0.000   0.016  -0.000
-62.948  33.614   0.000   0.167  -0.000  -0.000  -0.007   0.000
 -0.000   0.000   2.088  -0.000  -0.000  -0.324   0.000   0.000
 -0.331   0.167  -0.000   1.634   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      0.0009: real time      0.0009
    FORHF :  cpu time     99.5360: real time     99.8932
    FORNL :  cpu time      0.1979: real time      0.1993
    FORCOR:  cpu time      1.1985: real time      1.2016
    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
 -----------------------------------------------------------------------------------------------
   -.537E-06 0.745E-06 0.155E+03   0.472E-13 0.269E-13 -.154E+03   0.944E-06 -.882E-06 -.902E+00
   0.541E-06 0.349E-06 0.509E+02   -.134E-12 -.820E-13 -.514E+02   -.533E-06 -.469E-06 0.460E+00
   0.789E-06 0.121E-05 -.510E+02   0.136E-12 0.829E-13 0.515E+02   -.592E-06 -.160E-05 -.452E+00
   -.239E-05 0.266E-05 -.155E+03   -.456E-13 -.284E-13 0.154E+03   0.229E-05 -.274E-05 0.891E+00
 -----------------------------------------------------------------------------------------------
   -.402E-05 0.394E-05 -.776E-02   0.416E-14 -.674E-15 -.284E-13   0.211E-05 -.568E-05 -.291E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.009981
      1.42873      0.82488      2.34344        -0.000001     -0.000000      0.001947
      2.85746      1.64976      4.69601         0.000001      0.000000      0.002033
      0.00000      0.00000      7.04157         0.000000      0.000000      0.006002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.011341


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92965565 eV

  energy  without entropy=      -10.92773302  energy(sigma->0) =      -10.92901477
 
 d Force = 0.2856023E-04[ 0.207E-04, 0.365E-04]  d Energy = 0.2355089E-04 0.501E-05
 d Force = 0.3693566E+00[ 0.369E+00, 0.369E+00]  d Ewald  = 0.3693566E+00-0.200E-08


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


    POTLOK:  cpu time      1.1986: real time      1.2015


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.212E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8558
 eigenvalue spectrum of G is  3.8558


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


    WAVPRE:  cpu time      0.0038: real time      0.0491
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0315: real time      0.0316
    POTLOK:  cpu time      1.2008: real time      1.2038
    EDDIAG:  cpu time    135.9120: real time    136.4266
    CHARGE:  cpu time      0.1024: real time      0.1028
 writing wavefunctions
     LOOP+:  cpu time   1333.4462: real time   1338.7442


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


    POTLOK:  cpu time      0.4085: real time      0.4098
    SETDIJ:  cpu time      0.7918: real time      0.7936
    TRIAL :  cpu time    135.0298: real time    135.5300
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.3381: real time    136.8933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3907137E-04  (-0.1390459E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025564 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02613715
  -Hartree energ DENC   =      -501.65705144
  -exchange      EXHF   =        26.44627098
  -V(xc)+E(xc)   XCENC  =       -66.90784563
  PAW double counting   =     82812.03118230   -82731.26862222
  entropy T*S    EENTRO =        -0.00195554
  eigenvalues    EBANDS =       -34.50716408
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92961282 eV

  energy without entropy =      -10.92765728  energy(sigma->0) =      -10.92896097
  exchange ACFDT corr.  =        -0.00326867  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4094
    SETDIJ:  cpu time      0.7908: real time      0.7926
    TRIAL :  cpu time    134.6469: real time    135.1584
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    135.9505: real time    136.4656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3766579E-04  ( 0.7886930E-07)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025551 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02613715
  -Hartree energ DENC   =      -501.62998383
  -exchange      EXHF   =        26.44609409
  -V(xc)+E(xc)   XCENC  =       -66.90790640
  PAW double counting   =     82812.94898646   -82732.18640225
  entropy T*S    EENTRO =        -0.00195777
  eigenvalues    EBANDS =       -34.53405331
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965048 eV

  energy without entropy =      -10.92769271  energy(sigma->0) =      -10.92899789
  exchange ACFDT corr.  =        -0.00327021  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7936: real time      0.7953
    TRIAL :  cpu time    135.0125: real time    135.5183
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    136.3193: real time    136.8283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8289889E-06  (-0.3865874E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025543 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02613715
  -Hartree energ DENC   =      -501.61113251
  -exchange      EXHF   =        26.44595174
  -V(xc)+E(xc)   XCENC  =       -66.90795496
  PAW double counting   =     82814.49109051   -82733.72850374
  entropy T*S    EENTRO =        -0.00195846
  eigenvalues    EBANDS =       -34.55271322
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92964965 eV

  energy without entropy =      -10.92769120  energy(sigma->0) =      -10.92899683
  exchange ACFDT corr.  =        -0.00327156  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4099
    SETDIJ:  cpu time      0.7906: real time      0.7923
    TRIAL :  cpu time    135.5452: real time    136.0747
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    136.8489: real time    137.3818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156755E-04  (-0.9509260E-07)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025540 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02613715
  -Hartree energ DENC   =      -501.61186175
  -exchange      EXHF   =        26.44592689
  -V(xc)+E(xc)   XCENC  =       -66.90796416
  PAW double counting   =     82816.14827160   -82735.38570010
  entropy T*S    EENTRO =        -0.00195815
  eigenvalues    EBANDS =       -34.55194554
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966122 eV

  energy without entropy =      -10.92770307  energy(sigma->0) =      -10.92900851
  exchange ACFDT corr.  =        -0.00327194  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7932: real time      0.7947
    TRIAL :  cpu time    135.8608: real time    136.3997
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    137.1681: real time    137.7102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2362864E-06  (-0.1086887E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025537 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02613715
  -Hartree energ DENC   =      -501.62112847
  -exchange      EXHF   =        26.44597239
  -V(xc)+E(xc)   XCENC  =       -66.90794945
  PAW double counting   =     82817.72873582   -82736.96618237
  entropy T*S    EENTRO =        -0.00195765
  eigenvalues    EBANDS =       -34.54272106
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966098 eV

  energy without entropy =      -10.92770333  energy(sigma->0) =      -10.92900843
  exchange ACFDT corr.  =        -0.00327176  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4102
    SETDIJ:  cpu time      0.7913: real time      0.7931
    TRIAL :  cpu time    135.3386: real time    135.8524
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.4960: real time    135.9979
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    272.1403: real time    273.1596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3726774E-05  (-0.2842572E-07)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025533 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02613715
  -Hartree energ DENC   =      -501.62689311
  -exchange      EXHF   =        26.44603446
  -V(xc)+E(xc)   XCENC  =       -66.90793414
  PAW double counting   =     82819.11062330   -82738.34808750
  entropy T*S    EENTRO =        -0.00195743
  eigenvalues    EBANDS =       -34.53700421
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966471 eV

  energy without entropy =      -10.92770728  energy(sigma->0) =      -10.92901224
  exchange ACFDT corr.  =        -0.00327145  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9869


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3749       2 -70.4123       3 -70.4164       4 -70.3853
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7847     alpha+bet : -8.1680

 Fermi energy:         2.6683455087

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3188      1.00000
      2     -10.0182      1.00000
      3      -7.9847      1.00000
      4      -5.2376      1.00000
      5      -1.9038      1.00000
      6       2.0315      1.00003
      7       4.5090     -0.00000
      8       6.5175     -0.00000
      9       6.7012     -0.00000
     10      10.8383      0.00000
     11      10.8460      0.00000
     12      15.5938      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0707      1.00000
      2      -9.7697      1.00000
      3      -7.7344      1.00000
      4      -4.9825      1.00000
      5      -1.6535      1.00000
      6       2.2779      1.00932
      7       4.7202     -0.00000
      8       6.7238     -0.00000
      9       6.9023     -0.00000
     10      10.9722      0.00000
     11      11.0265      0.00000
     12      12.3641      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0707      1.00000
      2      -9.7697      1.00000
      3      -7.7344      1.00000
      4      -4.9825      1.00000
      5      -1.6535      1.00000
      6       2.2779      1.00932
      7       4.7202     -0.00000
      8       6.7238     -0.00000
      9       6.9023     -0.00000
     10      10.9722      0.00000
     11      11.0265      0.00000
     12      12.3641      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0707      1.00000
      2      -9.7697      1.00000
      3      -7.7344      1.00000
      4      -4.9825      1.00000
      5      -1.6535      1.00000
      6       2.2779      1.00932
      7       4.7202     -0.00000
      8       6.7238     -0.00000
      9       6.9023     -0.00000
     10      10.9722      0.00000
     11      11.0265      0.00000
     12      12.3641      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3261      1.00000
      2      -9.0240      1.00000
      3      -6.9832      1.00000
      4      -4.2198      1.00000
      5      -0.9068      1.00000
      6       2.9825     -0.02440
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6227      0.00000
     11       9.4684      0.00000
     12      11.1689      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3261      1.00000
      2      -9.0240      1.00000
      3      -6.9832      1.00000
      4      -4.2198      1.00000
      5      -0.9068      1.00000
      6       2.9825     -0.02440
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6227      0.00000
     11       9.4684      0.00000
     12      11.1689      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3261      1.00000
      2      -9.0240      1.00000
      3      -6.9832      1.00000
      4      -4.2198      1.00000
      5      -0.9068      1.00000
      6       2.9825     -0.02440
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6227      0.00000
     11       9.4684      0.00000
     12      11.1689      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0834      1.00000
      2      -7.7793      1.00000
      3      -5.7296      1.00000
      4      -2.9568      1.00000
      5       0.3135      1.00000
      6       3.8545     -0.00000
      7       4.8040     -0.00000
      8       5.8531     -0.00000
      9       6.4580     -0.00000
     10       7.6448     -0.00000
     11       8.3833      0.00000
     12       8.6500      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0834      1.00000
      2      -7.7793      1.00000
      3      -5.7296      1.00000
      4      -2.9568      1.00000
      5       0.3135      1.00000
      6       3.8545     -0.00000
      7       4.8040     -0.00000
      8       5.8531     -0.00000
      9       6.4580     -0.00000
     10       7.6448     -0.00000
     11       8.3833      0.00000
     12       8.6500      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0834      1.00000
      2      -7.7793      1.00000
      3      -5.7296      1.00000
      4      -2.9568      1.00000
      5       0.3135      1.00000
      6       3.8545     -0.00000
      7       4.8040     -0.00000
      8       5.8531     -0.00000
      9       6.4580     -0.00000
     10       7.6448     -0.00000
     11       8.3833      0.00000
     12       8.6500      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3381      1.00000
      2      -6.0322      1.00000
      3      -3.9746      1.00000
      4      -1.2463      1.00000
      5       0.8172      1.00000
      6       1.9920      1.00001
      7       2.5474      0.92210
      8       4.2817     -0.00000
      9       5.7599     -0.00000
     10       6.8269     -0.00000
     11       7.8887     -0.00000
     12       9.4584      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3381      1.00000
      2      -6.0322      1.00000
      3      -3.9746      1.00000
      4      -1.2463      1.00000
      5       0.8172      1.00000
      6       1.9920      1.00001
      7       2.5474      0.92210
      8       4.2817     -0.00000
      9       5.7599     -0.00000
     10       6.8269     -0.00000
     11       7.8887     -0.00000
     12       9.4593      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3381      1.00000
      2      -6.0322      1.00000
      3      -3.9746      1.00000
      4      -1.2463      1.00000
      5       0.8172      1.00000
      6       1.9920      1.00001
      7       2.5474      0.92210
      8       4.2817     -0.00000
      9       5.7599     -0.00000
     10       6.8269     -0.00000
     11       7.8887     -0.00000
     12       9.4742      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0843      1.00000
      2      -3.7870      1.00000
      3      -2.3393      1.00000
      4      -1.8273      1.00000
      5      -0.9858      1.00000
      6       0.9232      1.00000
      7       1.5140      1.00000
      8       3.8697     -0.00000
      9       4.2829     -0.00000
     10       6.7578     -0.00000
     11       7.6644     -0.00000
     12       9.8408      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0843      1.00000
      2      -3.7870      1.00000
      3      -2.3393      1.00000
      4      -1.8273      1.00000
      5      -0.9858      1.00000
      6       0.9232      1.00000
      7       1.5140      1.00000
      8       3.8697     -0.00000
      9       4.2829     -0.00000
     10       6.7578     -0.00000
     11       7.6644     -0.00000
     12       9.8408      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0843      1.00000
      2      -3.7870      1.00000
      3      -2.3393      1.00000
      4      -1.8273      1.00000
      5      -0.9858      1.00000
      6       0.9232      1.00000
      7       1.5140      1.00000
      8       3.8697     -0.00000
      9       4.2829     -0.00000
     10       6.7578     -0.00000
     11       7.6644     -0.00000
     12       9.8408      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.2727      1.00000
      3      -7.2337      1.00000
      4      -4.4737      1.00000
      5      -1.1549      1.00000
      6       2.7537      0.17221
      7       5.1356     -0.00000
      8       7.1258     -0.00000
      9       7.2862     -0.00000
     10      10.4613      0.00000
     11      10.4836      0.00000
     12      11.1819      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.2727      1.00000
      3      -7.2337      1.00000
      4      -4.4737      1.00000
      5      -1.1549      1.00000
      6       2.7537      0.17221
      7       5.1356     -0.00000
      8       7.1258     -0.00000
      9       7.2862     -0.00000
     10      10.4613      0.00000
     11      10.4836      0.00000
     12      11.2435      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.2727      1.00000
      3      -7.2337      1.00000
      4      -4.4737      1.00000
      5      -1.1549      1.00000
      6       2.7537      0.17221
      7       5.1356     -0.00000
      8       7.1258     -0.00000
      9       7.2862     -0.00000
     10      10.4613      0.00000
     11      10.4836      0.00000
     12      11.1844      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
      4      -3.4606      1.00000
      5      -0.1676      1.00000
      6       3.6331     -0.00000
      7       5.8488     -0.00000
      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1435      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
      4      -3.4606      1.00000
      5      -0.1676      1.00000
      6       3.6331     -0.00000
      7       5.8488     -0.00000
      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1435      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
      4      -3.4606      1.00000
      5      -0.1676      1.00000
      6       3.6331     -0.00000
      7       5.8488     -0.00000
      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1435      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
      4      -3.4606      1.00000
      5      -0.1676      1.00000
      6       3.6331     -0.00000
      7       5.8488     -0.00000
      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1435      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
      4      -3.4606      1.00000
      5      -0.1676      1.00000
      6       3.6331     -0.00000
      7       5.8488     -0.00000
      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1435      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
      4      -3.4606      1.00000
      5      -0.1676      1.00000
      6       3.6331     -0.00000
      7       5.8488     -0.00000
      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1435      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
      5       1.2196      1.00000
      6       2.9064     -0.03524
      7       4.1541     -0.00000
      8       5.1842     -0.00000
      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
      5       1.2196      1.00000
      6       2.9064     -0.03524
      7       4.1541     -0.00000
      8       5.1842     -0.00000
      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
      5       1.2196      1.00000
      6       2.9064     -0.03524
      7       4.1541     -0.00000
      8       5.1842     -0.00000
      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
      5       1.2196      1.00000
      6       2.9064     -0.03524
      7       4.1541     -0.00000
      8       5.1842     -0.00000
      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
      5       1.2196      1.00000
      6       2.9064     -0.03524
      7       4.1541     -0.00000
      8       5.1842     -0.00000
      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
      5       1.2196      1.00000
      6       2.9064     -0.03524
      7       4.1541     -0.00000
      8       5.1842     -0.00000
      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
      4      -0.7113      1.00000
      5      -0.0471      1.00000
      6       1.0163      1.00000
      7       2.8387     -0.00205
      8       3.3973     -0.00000
      9       5.3860     -0.00000
     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
      4      -0.7113      1.00000
      5      -0.0471      1.00000
      6       1.0163      1.00000
      7       2.8387     -0.00205
      8       3.3973     -0.00000
      9       5.3860     -0.00000
     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
      4      -0.7113      1.00000
      5      -0.0471      1.00000
      6       1.0163      1.00000
      7       2.8387     -0.00205
      8       3.3973     -0.00000
      9       5.3860     -0.00000
     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
      4      -0.7113      1.00000
      5      -0.0471      1.00000
      6       1.0163      1.00000
      7       2.8387     -0.00205
      8       3.3973     -0.00000
      9       5.3860     -0.00000
     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
      4      -0.7113      1.00000
      5      -0.0471      1.00000
      6       1.0163      1.00000
      7       2.8387     -0.00205
      8       3.3973     -0.00000
      9       5.3860     -0.00000
     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
      4      -0.7113      1.00000
      5      -0.0471      1.00000
      6       1.0163      1.00000
      7       2.8387     -0.00205
      8       3.3973     -0.00000
      9       5.3860     -0.00000
     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5504      1.00000
      3      -2.3618      1.00000
      4      -2.2741      1.00000
      5      -0.5626      1.00000
      6       0.2753      1.00000
      7       2.4904      1.00954
      8       2.8749     -0.02815
      9       5.3707     -0.00000
     10       5.8572     -0.00000
     11       7.0021     -0.00000
     12       8.1160     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5504      1.00000
      3      -2.3618      1.00000
      4      -2.2741      1.00000
      5      -0.5626      1.00000
      6       0.2753      1.00000
      7       2.4904      1.00954
      8       2.8749     -0.02815
      9       5.3707     -0.00000
     10       5.8572     -0.00000
     11       7.0021     -0.00000
     12       8.1160     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5504      1.00000
      3      -2.3618      1.00000
      4      -2.2741      1.00000
      5      -0.5626      1.00000
      6       0.2753      1.00000
      7       2.4904      1.00954
      8       2.8749     -0.02815
      9       5.3707     -0.00000
     10       5.8572     -0.00000
     11       7.0021     -0.00000
     12       8.1160     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3372      1.00000
      2      -7.0322      1.00000
      3      -4.9786      1.00000
      4      -2.2064      1.00000
      5       1.0314      1.00000
      6       4.3930     -0.00000
      7       5.1239     -0.00000
      8       5.6525     -0.00000
      9       6.3951     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0136     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3372      1.00000
      2      -7.0322      1.00000
      3      -4.9786      1.00000
      4      -2.2064      1.00000
      5       1.0314      1.00000
      6       4.3930     -0.00000
      7       5.1239     -0.00000
      8       5.6525     -0.00000
      9       6.3951     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0136     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3372      1.00000
      2      -7.0322      1.00000
      3      -4.9786      1.00000
      4      -2.2064      1.00000
      5       1.0314      1.00000
      6       4.3930     -0.00000
      7       5.1239     -0.00000
      8       5.6525     -0.00000
      9       6.3951     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0136     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60281
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60281
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60281
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5898      1.00000
      2      -3.2937      1.00000
      3      -1.2735      1.00000
      4       0.6886      1.00000
      5       0.7800      1.00000
      6       1.3418      1.00000
      7       2.1601      1.00096
      8       2.5894      0.80704
      9       4.0086     -0.00000
     10       4.7285     -0.00000
     11       4.9240     -0.00000
     12       6.8426     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5898      1.00000
      2      -3.2937      1.00000
      3      -1.2735      1.00000
      4       0.6886      1.00000
      5       0.7800      1.00000
      6       1.3418      1.00000
      7       2.1601      1.00096
      8       2.5894      0.80704
      9       4.0086     -0.00000
     10       4.7285     -0.00000
     11       4.9240     -0.00000
     12       6.8427     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5898      1.00000
      2      -3.2937      1.00000
      3      -1.2735      1.00000
      4       0.6886      1.00000
      5       0.7800      1.00000
      6       1.3418      1.00000
      7       2.1601      1.00096
      8       2.5894      0.80704
      9       4.0086     -0.00000
     10       4.7285     -0.00000
     11       4.9240     -0.00000
     12       6.8428     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0554      1.00000
      3      -0.8806      1.00000
      4      -0.8383      1.00000
      5       0.5884      1.00000
      6       0.7607      1.00000
      7       1.6349      1.00000
      8       1.8606      1.00000
      9       3.9863     -0.00000
     10       4.3018     -0.00000
     11       4.6939     -0.00000
     12       6.7544     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0554      1.00000
      3      -0.8806      1.00000
      4      -0.8383      1.00000
      5       0.5884      1.00000
      6       0.7607      1.00000
      7       1.6349      1.00000
      8       1.8606      1.00000
      9       3.9863     -0.00000
     10       4.3018     -0.00000
     11       4.6939     -0.00000
     12       6.7544     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0554      1.00000
      3      -0.8806      1.00000
      4      -0.8383      1.00000
      5       0.5884      1.00000
      6       0.7607      1.00000
      7       1.6349      1.00000
      8       1.8606      1.00000
      9       3.9863     -0.00000
     10       4.3018     -0.00000
     11       4.6939     -0.00000
     12       6.7544     -0.00000
 Fermi energy:         2.6683455087

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3188      1.00000
      2     -10.0182      1.00000
      3      -7.9847      1.00000
      4      -5.2376      1.00000
      5      -1.9038      1.00000
      6       2.0315      1.00003
      7       4.5090     -0.00000
      8       6.5175     -0.00000
      9       6.7012     -0.00000
     10      10.8383      0.00000
     11      10.8460      0.00000
     12      15.5941      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0707      1.00000
      2      -9.7697      1.00000
      3      -7.7344      1.00000
      4      -4.9825      1.00000
      5      -1.6535      1.00000
      6       2.2779      1.00932
      7       4.7202     -0.00000
      8       6.7238     -0.00000
      9       6.9023     -0.00000
     10      10.9722      0.00000
     11      11.0265      0.00000
     12      12.3641      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0707      1.00000
      2      -9.7697      1.00000
      3      -7.7344      1.00000
      4      -4.9825      1.00000
      5      -1.6535      1.00000
      6       2.2779      1.00932
      7       4.7202     -0.00000
      8       6.7238     -0.00000
      9       6.9023     -0.00000
     10      10.9722      0.00000
     11      11.0265      0.00000
     12      12.3641      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0707      1.00000
      2      -9.7697      1.00000
      3      -7.7344      1.00000
      4      -4.9825      1.00000
      5      -1.6535      1.00000
      6       2.2779      1.00932
      7       4.7202     -0.00000
      8       6.7238     -0.00000
      9       6.9023     -0.00000
     10      10.9722      0.00000
     11      11.0265      0.00000
     12      12.3641      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3261      1.00000
      2      -9.0240      1.00000
      3      -6.9832      1.00000
      4      -4.2198      1.00000
      5      -0.9068      1.00000
      6       2.9825     -0.02440
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6227      0.00000
     11       9.4684      0.00000
     12      11.1689      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3261      1.00000
      2      -9.0240      1.00000
      3      -6.9832      1.00000
      4      -4.2198      1.00000
      5      -0.9068      1.00000
      6       2.9825     -0.02440
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6227      0.00000
     11       9.4684      0.00000
     12      11.1689      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3261      1.00000
      2      -9.0240      1.00000
      3      -6.9832      1.00000
      4      -4.2198      1.00000
      5      -0.9068      1.00000
      6       2.9825     -0.02440
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6227      0.00000
     11       9.4684      0.00000
     12      11.1689      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0834      1.00000
      2      -7.7793      1.00000
      3      -5.7296      1.00000
      4      -2.9568      1.00000
      5       0.3135      1.00000
      6       3.8545     -0.00000
      7       4.8040     -0.00000
      8       5.8531     -0.00000
      9       6.4580     -0.00000
     10       7.6448     -0.00000
     11       8.3833      0.00000
     12       8.6500      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0834      1.00000
      2      -7.7793      1.00000
      3      -5.7296      1.00000
      4      -2.9568      1.00000
      5       0.3135      1.00000
      6       3.8545     -0.00000
      7       4.8040     -0.00000
      8       5.8531     -0.00000
      9       6.4580     -0.00000
     10       7.6448     -0.00000
     11       8.3833      0.00000
     12       8.6500      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0834      1.00000
      2      -7.7793      1.00000
      3      -5.7296      1.00000
      4      -2.9568      1.00000
      5       0.3135      1.00000
      6       3.8545     -0.00000
      7       4.8040     -0.00000
      8       5.8531     -0.00000
      9       6.4580     -0.00000
     10       7.6448     -0.00000
     11       8.3833      0.00000
     12       8.6500      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3381      1.00000
      2      -6.0322      1.00000
      3      -3.9746      1.00000
      4      -1.2463      1.00000
      5       0.8172      1.00000
      6       1.9920      1.00001
      7       2.5474      0.92210
      8       4.2817     -0.00000
      9       5.7599     -0.00000
     10       6.8269     -0.00000
     11       7.8887     -0.00000
     12       9.4552      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3381      1.00000
      2      -6.0322      1.00000
      3      -3.9746      1.00000
      4      -1.2463      1.00000
      5       0.8172      1.00000
      6       1.9920      1.00001
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      9       5.7599     -0.00000
     10       6.8269     -0.00000
     11       7.8887     -0.00000
     12       9.4584      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3381      1.00000
      2      -6.0322      1.00000
      3      -3.9746      1.00000
      4      -1.2463      1.00000
      5       0.8172      1.00000
      6       1.9920      1.00001
      7       2.5474      0.92210
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      9       5.7599     -0.00000
     10       6.8269     -0.00000
     11       7.8887     -0.00000
     12       9.4556      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0843      1.00000
      2      -3.7870      1.00000
      3      -2.3393      1.00000
      4      -1.8273      1.00000
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      6       0.9232      1.00000
      7       1.5140      1.00000
      8       3.8697     -0.00000
      9       4.2829     -0.00000
     10       6.7578     -0.00000
     11       7.6644     -0.00000
     12       9.8408      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0843      1.00000
      2      -3.7870      1.00000
      3      -2.3393      1.00000
      4      -1.8273      1.00000
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      9       4.2829     -0.00000
     10       6.7578     -0.00000
     11       7.6644     -0.00000
     12       9.8408      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0843      1.00000
      2      -3.7870      1.00000
      3      -2.3393      1.00000
      4      -1.8273      1.00000
      5      -0.9858      1.00000
      6       0.9232      1.00000
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      8       3.8697     -0.00000
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     10       6.7578     -0.00000
     11       7.6644     -0.00000
     12       9.8408      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.2727      1.00000
      3      -7.2337      1.00000
      4      -4.4737      1.00000
      5      -1.1549      1.00000
      6       2.7537      0.17221
      7       5.1356     -0.00000
      8       7.1258     -0.00000
      9       7.2862     -0.00000
     10      10.4613      0.00000
     11      10.4836      0.00000
     12      11.1823      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.2727      1.00000
      3      -7.2337      1.00000
      4      -4.4737      1.00000
      5      -1.1549      1.00000
      6       2.7537      0.17221
      7       5.1356     -0.00000
      8       7.1258     -0.00000
      9       7.2862     -0.00000
     10      10.4613      0.00000
     11      10.4836      0.00000
     12      11.1820      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.2727      1.00000
      3      -7.2337      1.00000
      4      -4.4737      1.00000
      5      -1.1549      1.00000
      6       2.7537      0.17221
      7       5.1356     -0.00000
      8       7.1258     -0.00000
      9       7.2862     -0.00000
     10      10.4613      0.00000
     11      10.4836      0.00000
     12      11.1841      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
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      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1437      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
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      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1439      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
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      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1440      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
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      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1437      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
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      8       6.7176     -0.00000
      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1437      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5809      1.00000
      2      -8.2777      1.00000
      3      -6.2315      1.00000
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      9       7.7304     -0.00000
     10       7.9468     -0.00000
     11       8.2548      0.00000
     12       9.1438      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
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      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
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     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
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      3      -4.7269      1.00000
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     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
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     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
      5       1.2196      1.00000
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      9       6.0585     -0.00000
     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0875      1.00000
      2      -6.7821      1.00000
      3      -4.7269      1.00000
      4      -1.9602      1.00000
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     10       7.2151     -0.00000
     11       7.8659     -0.00000
     12       8.4607      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
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      8       3.3973     -0.00000
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     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
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     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
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      3      -2.7351      1.00000
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      8       3.3973     -0.00000
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     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
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     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
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      5      -0.0471      1.00000
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      8       3.3973     -0.00000
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     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0883      1.00000
      2      -4.7840      1.00000
      3      -2.7351      1.00000
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      5      -0.0471      1.00000
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      8       3.3973     -0.00000
      9       5.3860     -0.00000
     10       6.6577     -0.00000
     11       7.3536     -0.00000
     12       8.2799      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5504      1.00000
      3      -2.3618      1.00000
      4      -2.2741      1.00000
      5      -0.5626      1.00000
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      8       2.8749     -0.02815
      9       5.3707     -0.00000
     10       5.8572     -0.00000
     11       7.0021     -0.00000
     12       8.1160     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5504      1.00000
      3      -2.3618      1.00000
      4      -2.2741      1.00000
      5      -0.5626      1.00000
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      7       2.4904      1.00954
      8       2.8749     -0.02815
      9       5.3707     -0.00000
     10       5.8572     -0.00000
     11       7.0021     -0.00000
     12       8.1160     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5504      1.00000
      3      -2.3618      1.00000
      4      -2.2741      1.00000
      5      -0.5626      1.00000
      6       0.2753      1.00000
      7       2.4904      1.00954
      8       2.8749     -0.02815
      9       5.3707     -0.00000
     10       5.8572     -0.00000
     11       7.0021     -0.00000
     12       8.1160     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3372      1.00000
      2      -7.0322      1.00000
      3      -4.9786      1.00000
      4      -2.2064      1.00000
      5       1.0314      1.00000
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      8       5.6525     -0.00000
      9       6.3951     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0136     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3372      1.00000
      2      -7.0322      1.00000
      3      -4.9786      1.00000
      4      -2.2064      1.00000
      5       1.0314      1.00000
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      8       5.6525     -0.00000
      9       6.3951     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0136     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3372      1.00000
      2      -7.0322      1.00000
      3      -4.9786      1.00000
      4      -2.2064      1.00000
      5       1.0314      1.00000
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      8       5.6525     -0.00000
      9       6.3951     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0136     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
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      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
      9       4.8062     -0.00000
     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2855      1.00000
      3      -3.2296      1.00000
      4      -0.5221      1.00000
      5       1.5257      1.00000
      6       2.6439      0.60282
      7       3.2155     -0.00038
      8       4.2714     -0.00000
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     10       5.5810     -0.00000
     11       6.6212     -0.00000
     12       7.3628     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3376      1.00000
      2      -3.0456      1.00000
      3      -1.6020      1.00000
      4      -1.1067      1.00000
      5      -0.2587      1.00000
      6       1.6176      1.00000
      7       2.1353      1.00053
      8       3.5740     -0.00000
      9       4.4649     -0.00000
     10       5.0817     -0.00000
     11       5.4918     -0.00000
     12       7.0985     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5898      1.00000
      2      -3.2937      1.00000
      3      -1.2735      1.00000
      4       0.6886      1.00000
      5       0.7800      1.00000
      6       1.3418      1.00000
      7       2.1601      1.00096
      8       2.5894      0.80704
      9       4.0086     -0.00000
     10       4.7285     -0.00000
     11       4.9240     -0.00000
     12       6.8426     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5898      1.00000
      2      -3.2937      1.00000
      3      -1.2735      1.00000
      4       0.6886      1.00000
      5       0.7800      1.00000
      6       1.3418      1.00000
      7       2.1601      1.00096
      8       2.5894      0.80704
      9       4.0086     -0.00000
     10       4.7285     -0.00000
     11       4.9240     -0.00000
     12       6.8426     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5898      1.00000
      2      -3.2937      1.00000
      3      -1.2735      1.00000
      4       0.6886      1.00000
      5       0.7800      1.00000
      6       1.3418      1.00000
      7       2.1601      1.00096
      8       2.5894      0.80704
      9       4.0086     -0.00000
     10       4.7285     -0.00000
     11       4.9240     -0.00000
     12       6.8426     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0554      1.00000
      3      -0.8806      1.00000
      4      -0.8383      1.00000
      5       0.5884      1.00000
      6       0.7607      1.00000
      7       1.6349      1.00000
      8       1.8606      1.00000
      9       3.9863     -0.00000
     10       4.3018     -0.00000
     11       4.6939     -0.00000
     12       6.7544     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0554      1.00000
      3      -0.8806      1.00000
      4      -0.8383      1.00000
      5       0.5884      1.00000
      6       0.7607      1.00000
      7       1.6349      1.00000
      8       1.8606      1.00000
      9       3.9863     -0.00000
     10       4.3018     -0.00000
     11       4.6939     -0.00000
     12       6.7544     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0554      1.00000
      3      -0.8806      1.00000
      4      -0.8383      1.00000
      5       0.5884      1.00000
      6       0.7607      1.00000
      7       1.6349      1.00000
      8       1.8606      1.00000
      9       3.9863     -0.00000
     10       4.3018     -0.00000
     11       4.6939     -0.00000
     12       6.7544     -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
117.896 -62.955  -0.000  -0.330   0.000   0.000   0.015  -0.000
-62.955  33.618   0.000   0.167  -0.000  -0.000  -0.007   0.000
 -0.000   0.000   2.088  -0.000  -0.000  -0.324   0.000   0.000
 -0.330   0.167  -0.000   1.633   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.3947: real time     99.7599
    FORNL :  cpu time      0.1991: real time      0.2004
    FORCOR:  cpu time      1.2020: real time      1.2051
    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
 -----------------------------------------------------------------------------------------------
   0.547E-06 0.289E-06 0.155E+03   0.440E-13 0.255E-13 -.154E+03   -.449E-06 -.329E-06 -.902E+00
   -.271E-06 -.328E-06 0.509E+02   -.131E-12 -.795E-13 -.514E+02   0.156E-06 0.278E-06 0.459E+00
   0.684E-06 0.375E-06 -.510E+02   0.139E-12 0.807E-13 0.515E+02   -.734E-06 -.493E-06 -.452E+00
   -.497E-06 0.129E-06 -.155E+03   -.474E-13 -.275E-13 0.154E+03   0.520E-06 -.660E-07 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.102E-05 -.376E-06 -.137E-01   0.416E-14 -.674E-15 0.000E+00   -.507E-06 -.610E-06 -.667E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.006045
      1.42873      0.82488      2.34355        -0.000000     -0.000000      0.000782
      2.85746      1.64976      4.69613         0.000000      0.000000     -0.002336
      0.00000      0.00000      7.04188         0.000000      0.000000      0.007599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.020977


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92966471 eV

  energy  without entropy=      -10.92770728  energy(sigma->0) =      -10.92901224
 
 d Force = 0.2265742E-05[ 0.219E-05, 0.234E-05]  d Energy = 0.9061702E-05-0.680E-05
 d Force = 0.4896924E-01[ 0.490E-01, 0.490E-01]  d Ewald  = 0.4896924E-01-0.301E-11


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


    POTLOK:  cpu time      1.1990: real time      1.2020


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.308E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1352
 eigenvalue spectrum of G is  0.1352


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


    WAVPRE:  cpu time      0.0037: real time      0.0539
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0317: real time      0.0318
    POTLOK:  cpu time      1.1997: real time      1.2028
    EDDIAG:  cpu time    135.5627: real time    136.0742
    CHARGE:  cpu time      0.1032: real time      0.1037
 writing wavefunctions
     LOOP+:  cpu time   1194.1162: real time   1198.9088


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


    POTLOK:  cpu time      0.4098: real time      0.4111
    SETDIJ:  cpu time      0.7929: real time      0.7943
    TRIAL :  cpu time    135.9987: real time    136.5161
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    137.3073: real time    137.9156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2798040E-03  (-0.8248501E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025533 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.60504173
  -exchange      EXHF   =        26.44590406
  -V(xc)+E(xc)   XCENC  =       -66.90797330
  PAW double counting   =     82820.17060318   -82739.40807906
  entropy T*S    EENTRO =        -0.00196135
  eigenvalues    EBANDS =       -34.55903867
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92938118 eV

  energy without entropy =      -10.92741983  energy(sigma->0) =      -10.92872740
  exchange ACFDT corr.  =        -0.00327409  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7902: real time      0.7918
    TRIAL :  cpu time    135.5436: real time    136.0693
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1026: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    136.8468: real time    137.3758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2214444E-03  ( 0.1841077E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025530 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.62014580
  -exchange      EXHF   =        26.44597423
  -V(xc)+E(xc)   XCENC  =       -66.90794758
  PAW double counting   =     82820.76710398   -82740.00457855
  entropy T*S    EENTRO =        -0.00196122
  eigenvalues    EBANDS =       -34.54425392
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92960263 eV

  energy without entropy =      -10.92764141  energy(sigma->0) =      -10.92894889
  exchange ACFDT corr.  =        -0.00327377  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4104
    SETDIJ:  cpu time      0.7917: real time      0.7933
    TRIAL :  cpu time    135.7841: real time    136.3146
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    137.0894: real time    137.6233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2092493E-04  (-0.2322899E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025525 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.63064111
  -exchange      EXHF   =        26.44602519
  -V(xc)+E(xc)   XCENC  =       -66.90792866
  PAW double counting   =     82821.58307665   -82740.82055632
  entropy T*S    EENTRO =        -0.00196115
  eigenvalues    EBANDS =       -34.53380259
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958170 eV

  energy without entropy =      -10.92762055  energy(sigma->0) =      -10.92892798
  exchange ACFDT corr.  =        -0.00327374  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7941: real time      0.7956
    TRIAL :  cpu time    135.4791: real time    136.0073
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1025: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    136.7870: real time    137.3183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7137695E-04  ( 0.9634844E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025520 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.63003947
  -exchange      EXHF   =        26.44602557
  -V(xc)+E(xc)   XCENC  =       -66.90792748
  PAW double counting   =     82822.50081024   -82741.73829782
  entropy T*S    EENTRO =        -0.00196151
  eigenvalues    EBANDS =       -34.53446933
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965308 eV

  energy without entropy =      -10.92769157  energy(sigma->0) =      -10.92899924
  exchange ACFDT corr.  =        -0.00327356  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4098
    SETDIJ:  cpu time      0.7934: real time      0.7949
    TRIAL :  cpu time    135.8122: real time    136.3297
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    137.1187: real time    137.6396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1174778E-04  (-0.6414404E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025515 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.62435143
  -exchange      EXHF   =        26.44600197
  -V(xc)+E(xc)   XCENC  =       -66.90793482
  PAW double counting   =     82823.29777820   -82742.53526934
  entropy T*S    EENTRO =        -0.00196176
  eigenvalues    EBANDS =       -34.54011076
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92964133 eV

  energy without entropy =      -10.92767957  energy(sigma->0) =      -10.92898741
  exchange ACFDT corr.  =        -0.00327375  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7935: real time      0.7950
    TRIAL :  cpu time    135.5925: real time    136.0878
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    136.9002: real time    137.3987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2211810E-04  ( 0.3279505E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025512 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.62113128
  -exchange      EXHF   =        26.44598947
  -V(xc)+E(xc)   XCENC  =       -66.90793909
  PAW double counting   =     82823.97656958   -82743.21406585
  entropy T*S    EENTRO =        -0.00196185
  eigenvalues    EBANDS =       -34.54333087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966345 eV

  energy without entropy =      -10.92770160  energy(sigma->0) =      -10.92900950
  exchange ACFDT corr.  =        -0.00327392  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7931: real time      0.7949
    TRIAL :  cpu time    135.5064: real time    136.0139
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    136.8126: real time    137.3234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4581596E-05  (-0.1763377E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025510 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.62198259
  -exchange      EXHF   =        26.44599448
  -V(xc)+E(xc)   XCENC  =       -66.90793703
  PAW double counting   =     82824.55033755   -82743.78784000
  entropy T*S    EENTRO =        -0.00196181
  eigenvalues    EBANDS =       -34.54247579
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965887 eV

  energy without entropy =      -10.92769706  energy(sigma->0) =      -10.92900493
  exchange ACFDT corr.  =        -0.00327398  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4098
    SETDIJ:  cpu time      0.7904: real time      0.7921
    TRIAL :  cpu time    134.4797: real time    134.9713
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.5341: real time    136.0368
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    271.3177: real time    272.3155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6785042E-05  ( 0.9276239E-06)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025508 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.02677321
  -Hartree energ DENC   =      -501.62424475
  -exchange      EXHF   =        26.44600938
  -V(xc)+E(xc)   XCENC  =       -66.90793313
  PAW double counting   =     82825.00952300   -82744.24702831
  entropy T*S    EENTRO =        -0.00196186
  eigenvalues    EBANDS =       -34.54023158
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966565 eV

  energy without entropy =      -10.92770379  energy(sigma->0) =      -10.92901170
  exchange ACFDT corr.  =        -0.00327394  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0206


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3837       2 -70.4171       3 -70.4132       4 -70.3759
 
 
 
 E-fermi :   2.6682     XC(G=0):  -4.7846     alpha+bet : -8.1680

 Fermi energy:         2.6682228298

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3194      1.00000
      2     -10.0182      1.00000
      3      -7.9849      1.00000
      4      -5.2378      1.00000
      5      -1.9039      1.00000
      6       2.0314      1.00003
      7       4.5092     -0.00000
      8       6.5177     -0.00000
      9       6.7015     -0.00000
     10      10.8383      0.00000
     11      10.8462      0.00000
     12      15.5932      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0713      1.00000
      2      -9.7698      1.00000
      3      -7.7346      1.00000
      4      -4.9827      1.00000
      5      -1.6536      1.00000
      6       2.2777      1.00930
      7       4.7205     -0.00000
      8       6.7240     -0.00000
      9       6.9025     -0.00000
     10      10.9723      0.00000
     11      11.0267      0.00000
     12      12.3635      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0713      1.00000
      2      -9.7698      1.00000
      3      -7.7346      1.00000
      4      -4.9827      1.00000
      5      -1.6536      1.00000
      6       2.2777      1.00930
      7       4.7205     -0.00000
      8       6.7240     -0.00000
      9       6.9025     -0.00000
     10      10.9723      0.00000
     11      11.0267      0.00000
     12      12.3635      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0713      1.00000
      2      -9.7698      1.00000
      3      -7.7346      1.00000
      4      -4.9827      1.00000
      5      -1.6536      1.00000
      6       2.2777      1.00930
      7       4.7205     -0.00000
      8       6.7240     -0.00000
      9       6.9025     -0.00000
     10      10.9723      0.00000
     11      11.0267      0.00000
     12      12.3635      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3267      1.00000
      2      -9.0241      1.00000
      3      -6.9834      1.00000
      4      -4.2200      1.00000
      5      -0.9070      1.00000
      6       2.9824     -0.02442
      7       5.3355     -0.00000
      8       7.2774     -0.00000
      9       7.4466     -0.00000
     10       8.6222      0.00000
     11       9.4683      0.00000
     12      11.1687      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3267      1.00000
      2      -9.0241      1.00000
      3      -6.9834      1.00000
      4      -4.2200      1.00000
      5      -0.9070      1.00000
      6       2.9824     -0.02442
      7       5.3355     -0.00000
      8       7.2774     -0.00000
      9       7.4466     -0.00000
     10       8.6222      0.00000
     11       9.4683      0.00000
     12      11.1687      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3267      1.00000
      2      -9.0241      1.00000
      3      -6.9834      1.00000
      4      -4.2200      1.00000
      5      -0.9070      1.00000
      6       2.9824     -0.02442
      7       5.3355     -0.00000
      8       7.2774     -0.00000
      9       7.4466     -0.00000
     10       8.6222      0.00000
     11       9.4683      0.00000
     12      11.1687      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0840      1.00000
      2      -7.7794      1.00000
      3      -5.7298      1.00000
      4      -2.9569      1.00000
      5       0.3133      1.00000
      6       3.8543     -0.00000
      7       4.8036     -0.00000
      8       5.8530     -0.00000
      9       6.4582     -0.00000
     10       7.6447     -0.00000
     11       8.3835      0.00000
     12       8.6502      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0840      1.00000
      2      -7.7794      1.00000
      3      -5.7298      1.00000
      4      -2.9569      1.00000
      5       0.3133      1.00000
      6       3.8543     -0.00000
      7       4.8036     -0.00000
      8       5.8530     -0.00000
      9       6.4582     -0.00000
     10       7.6447     -0.00000
     11       8.3835      0.00000
     12       8.6502      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0840      1.00000
      2      -7.7794      1.00000
      3      -5.7298      1.00000
      4      -2.9569      1.00000
      5       0.3133      1.00000
      6       3.8543     -0.00000
      7       4.8036     -0.00000
      8       5.8530     -0.00000
      9       6.4582     -0.00000
     10       7.6447     -0.00000
     11       8.3835      0.00000
     12       8.6502      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3388      1.00000
      2      -6.0322      1.00000
      3      -3.9748      1.00000
      4      -1.2464      1.00000
      5       0.8166      1.00000
      6       1.9919      1.00001
      7       2.5473      0.92210
      8       4.2815     -0.00000
      9       5.7598     -0.00000
     10       6.8267     -0.00000
     11       7.8890     -0.00000
     12       9.4576      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3388      1.00000
      2      -6.0322      1.00000
      3      -3.9748      1.00000
      4      -1.2464      1.00000
      5       0.8166      1.00000
      6       1.9919      1.00001
      7       2.5473      0.92210
      8       4.2815     -0.00000
      9       5.7598     -0.00000
     10       6.8267     -0.00000
     11       7.8890     -0.00000
     12       9.4583      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3388      1.00000
      2      -6.0322      1.00000
      3      -3.9748      1.00000
      4      -1.2464      1.00000
      5       0.8166      1.00000
      6       1.9919      1.00001
      7       2.5473      0.92210
      8       4.2815     -0.00000
      9       5.7598     -0.00000
     10       6.8267     -0.00000
     11       7.8890     -0.00000
     12       9.4664      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0850      1.00000
      2      -3.7871      1.00000
      3      -2.3399      1.00000
      4      -1.8275      1.00000
      5      -0.9858      1.00000
      6       0.9231      1.00000
      7       1.5138      1.00000
      8       3.8696     -0.00000
      9       4.2827     -0.00000
     10       6.7577     -0.00000
     11       7.6643     -0.00000
     12       9.8402      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0850      1.00000
      2      -3.7871      1.00000
      3      -2.3399      1.00000
      4      -1.8275      1.00000
      5      -0.9858      1.00000
      6       0.9231      1.00000
      7       1.5138      1.00000
      8       3.8696     -0.00000
      9       4.2827     -0.00000
     10       6.7577     -0.00000
     11       7.6643     -0.00000
     12       9.8402      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0850      1.00000
      2      -3.7871      1.00000
      3      -2.3399      1.00000
      4      -1.8275      1.00000
      5      -0.9858      1.00000
      6       0.9231      1.00000
      7       1.5138      1.00000
      8       3.8696     -0.00000
      9       4.2827     -0.00000
     10       6.7577     -0.00000
     11       7.6643     -0.00000
     12       9.8402      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5750      1.00000
      2      -9.2727      1.00000
      3      -7.2339      1.00000
      4      -4.4739      1.00000
      5      -1.1550      1.00000
      6       2.7536      0.17259
      7       5.1359     -0.00000
      8       7.1260     -0.00000
      9       7.2864     -0.00000
     10      10.4608      0.00000
     11      10.4830      0.00000
     12      11.1817      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5750      1.00000
      2      -9.2727      1.00000
      3      -7.2339      1.00000
      4      -4.4739      1.00000
      5      -1.1550      1.00000
      6       2.7536      0.17259
      7       5.1359     -0.00000
      8       7.1260     -0.00000
      9       7.2864     -0.00000
     10      10.4608      0.00000
     11      10.4830      0.00000
     12      11.2420      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5750      1.00000
      2      -9.2727      1.00000
      3      -7.2339      1.00000
      4      -4.4739      1.00000
      5      -1.1550      1.00000
      6       2.7536      0.17259
      7       5.1359     -0.00000
      8       7.1260     -0.00000
      9       7.2864     -0.00000
     10      10.4608      0.00000
     11      10.4830      0.00000
     12      11.1844      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
      6       3.6330     -0.00000
      7       5.8489     -0.00000
      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1430      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
      6       3.6330     -0.00000
      7       5.8489     -0.00000
      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1430      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
      6       3.6330     -0.00000
      7       5.8489     -0.00000
      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1430      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
      6       3.6330     -0.00000
      7       5.8489     -0.00000
      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1430      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
      6       3.6330     -0.00000
      7       5.8489     -0.00000
      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1430      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
      6       3.6330     -0.00000
      7       5.8489     -0.00000
      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1430      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
      5       1.2194      1.00000
      6       2.9059     -0.03524
      7       4.1540     -0.00000
      8       5.1841     -0.00000
      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
      5       1.2194      1.00000
      6       2.9059     -0.03524
      7       4.1540     -0.00000
      8       5.1841     -0.00000
      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
      5       1.2194      1.00000
      6       2.9059     -0.03524
      7       4.1540     -0.00000
      8       5.1841     -0.00000
      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
      5       1.2194      1.00000
      6       2.9059     -0.03524
      7       4.1540     -0.00000
      8       5.1841     -0.00000
      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
      5       1.2194      1.00000
      6       2.9059     -0.03524
      7       4.1540     -0.00000
      8       5.1841     -0.00000
      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
      5       1.2194      1.00000
      6       2.9059     -0.03524
      7       4.1540     -0.00000
      8       5.1841     -0.00000
      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
      5      -0.0473      1.00000
      6       1.0162      1.00000
      7       2.8385     -0.00206
      8       3.3971     -0.00000
      9       5.3858     -0.00000
     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
      5      -0.0473      1.00000
      6       1.0162      1.00000
      7       2.8385     -0.00206
      8       3.3971     -0.00000
      9       5.3858     -0.00000
     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
      5      -0.0473      1.00000
      6       1.0162      1.00000
      7       2.8385     -0.00206
      8       3.3971     -0.00000
      9       5.3858     -0.00000
     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
      5      -0.0473      1.00000
      6       1.0162      1.00000
      7       2.8385     -0.00206
      8       3.3971     -0.00000
      9       5.3858     -0.00000
     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
      5      -0.0473      1.00000
      6       1.0162      1.00000
      7       2.8385     -0.00206
      8       3.3971     -0.00000
      9       5.3858     -0.00000
     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
      5      -0.0473      1.00000
      6       1.0162      1.00000
      7       2.8385     -0.00206
      8       3.3971     -0.00000
      9       5.3858     -0.00000
     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5511      1.00000
      3      -2.3620      1.00000
      4      -2.2741      1.00000
      5      -0.5628      1.00000
      6       0.2751      1.00000
      7       2.4904      1.00953
      8       2.8746     -0.02813
      9       5.3705     -0.00000
     10       5.8571     -0.00000
     11       7.0016     -0.00000
     12       8.1160     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5511      1.00000
      3      -2.3620      1.00000
      4      -2.2741      1.00000
      5      -0.5628      1.00000
      6       0.2751      1.00000
      7       2.4904      1.00953
      8       2.8746     -0.02813
      9       5.3705     -0.00000
     10       5.8571     -0.00000
     11       7.0016     -0.00000
     12       8.1160     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5511      1.00000
      3      -2.3620      1.00000
      4      -2.2741      1.00000
      5      -0.5628      1.00000
      6       0.2751      1.00000
      7       2.4904      1.00953
      8       2.8746     -0.02813
      9       5.3705     -0.00000
     10       5.8571     -0.00000
     11       7.0016     -0.00000
     12       8.1160     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3378      1.00000
      2      -7.0323      1.00000
      3      -4.9788      1.00000
      4      -2.2066      1.00000
      5       1.0312      1.00000
      6       4.3927     -0.00000
      7       5.1233     -0.00000
      8       5.6521     -0.00000
      9       6.3950     -0.00000
     10       6.5653     -0.00000
     11       7.1210     -0.00000
     12       8.0134     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3378      1.00000
      2      -7.0323      1.00000
      3      -4.9788      1.00000
      4      -2.2066      1.00000
      5       1.0312      1.00000
      6       4.3927     -0.00000
      7       5.1233     -0.00000
      8       5.6521     -0.00000
      9       6.3950     -0.00000
     10       6.5653     -0.00000
     11       7.1210     -0.00000
     12       8.0134     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3378      1.00000
      2      -7.0323      1.00000
      3      -4.9788      1.00000
      4      -2.2066      1.00000
      5       1.0312      1.00000
      6       4.3927     -0.00000
      7       5.1233     -0.00000
      8       5.6521     -0.00000
      9       6.3950     -0.00000
     10       6.5653     -0.00000
     11       7.1210     -0.00000
     12       8.0134     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
      5       1.5251      1.00000
      6       2.6438      0.60267
      7       3.2154     -0.00038
      8       4.2709     -0.00000
      9       4.8060     -0.00000
     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
      5       1.5251      1.00000
      6       2.6438      0.60267
      7       3.2154     -0.00038
      8       4.2709     -0.00000
      9       4.8060     -0.00000
     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
      5       1.5251      1.00000
      6       2.6438      0.60267
      7       3.2154     -0.00038
      8       4.2709     -0.00000
      9       4.8060     -0.00000
     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
      5       1.5251      1.00000
      6       2.6438      0.60267
      7       3.2154     -0.00038
      8       4.2709     -0.00000
      9       4.8060     -0.00000
     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
      5       1.5251      1.00000
      6       2.6438      0.60267
      7       3.2154     -0.00038
      8       4.2709     -0.00000
      9       4.8060     -0.00000
     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
      5       1.5251      1.00000
      6       2.6438      0.60267
      7       3.2154     -0.00038
      8       4.2709     -0.00000
      9       4.8060     -0.00000
     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
      6       1.6175      1.00000
      7       2.1351      1.00053
      8       3.5735     -0.00000
      9       4.4647     -0.00000
     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
      6       1.6175      1.00000
      7       2.1351      1.00053
      8       3.5735     -0.00000
      9       4.4647     -0.00000
     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
      6       1.6175      1.00000
      7       2.1351      1.00053
      8       3.5735     -0.00000
      9       4.4647     -0.00000
     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
      6       1.6175      1.00000
      7       2.1351      1.00053
      8       3.5735     -0.00000
      9       4.4647     -0.00000
     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
      6       1.6175      1.00000
      7       2.1351      1.00053
      8       3.5735     -0.00000
      9       4.4647     -0.00000
     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
      6       1.6175      1.00000
      7       2.1351      1.00053
      8       3.5735     -0.00000
      9       4.4647     -0.00000
     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5904      1.00000
      2      -3.2938      1.00000
      3      -1.2737      1.00000
      4       0.6881      1.00000
      5       0.7794      1.00000
      6       1.3415      1.00000
      7       2.1601      1.00096
      8       2.5893      0.80702
      9       4.0083     -0.00000
     10       4.7285     -0.00000
     11       4.9238     -0.00000
     12       6.8425     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5904      1.00000
      2      -3.2938      1.00000
      3      -1.2737      1.00000
      4       0.6881      1.00000
      5       0.7794      1.00000
      6       1.3415      1.00000
      7       2.1601      1.00096
      8       2.5893      0.80702
      9       4.0083     -0.00000
     10       4.7285     -0.00000
     11       4.9238     -0.00000
     12       6.8425     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5904      1.00000
      2      -3.2938      1.00000
      3      -1.2737      1.00000
      4       0.6881      1.00000
      5       0.7794      1.00000
      6       1.3415      1.00000
      7       2.1601      1.00096
      8       2.5893      0.80701
      9       4.0083     -0.00000
     10       4.7285     -0.00000
     11       4.9238     -0.00000
     12       6.8427     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1336      1.00000
      2      -2.0560      1.00000
      3      -0.8808      1.00000
      4      -0.8383      1.00000
      5       0.5878      1.00000
      6       0.7606      1.00000
      7       1.6347      1.00000
      8       1.8606      1.00000
      9       3.9862     -0.00000
     10       4.3017     -0.00000
     11       4.6936     -0.00000
     12       6.7542     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1336      1.00000
      2      -2.0560      1.00000
      3      -0.8808      1.00000
      4      -0.8383      1.00000
      5       0.5878      1.00000
      6       0.7606      1.00000
      7       1.6347      1.00000
      8       1.8606      1.00000
      9       3.9862     -0.00000
     10       4.3017     -0.00000
     11       4.6936     -0.00000
     12       6.7542     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1336      1.00000
      2      -2.0560      1.00000
      3      -0.8808      1.00000
      4      -0.8383      1.00000
      5       0.5878      1.00000
      6       0.7606      1.00000
      7       1.6347      1.00000
      8       1.8606      1.00000
      9       3.9862     -0.00000
     10       4.3017     -0.00000
     11       4.6936     -0.00000
     12       6.7542     -0.00000
 Fermi energy:         2.6682228298

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3194      1.00000
      2     -10.0182      1.00000
      3      -7.9849      1.00000
      4      -5.2378      1.00000
      5      -1.9039      1.00000
      6       2.0314      1.00003
      7       4.5092     -0.00000
      8       6.5177     -0.00000
      9       6.7015     -0.00000
     10      10.8383      0.00000
     11      10.8462      0.00000
     12      15.5929      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0713      1.00000
      2      -9.7698      1.00000
      3      -7.7346      1.00000
      4      -4.9827      1.00000
      5      -1.6536      1.00000
      6       2.2777      1.00930
      7       4.7205     -0.00000
      8       6.7240     -0.00000
      9       6.9025     -0.00000
     10      10.9723      0.00000
     11      11.0267      0.00000
     12      12.3635      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0713      1.00000
      2      -9.7698      1.00000
      3      -7.7346      1.00000
      4      -4.9827      1.00000
      5      -1.6536      1.00000
      6       2.2777      1.00930
      7       4.7205     -0.00000
      8       6.7240     -0.00000
      9       6.9025     -0.00000
     10      10.9723      0.00000
     11      11.0267      0.00000
     12      12.3635      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0713      1.00000
      2      -9.7698      1.00000
      3      -7.7346      1.00000
      4      -4.9827      1.00000
      5      -1.6536      1.00000
      6       2.2777      1.00930
      7       4.7205     -0.00000
      8       6.7240     -0.00000
      9       6.9025     -0.00000
     10      10.9723      0.00000
     11      11.0267      0.00000
     12      12.3635      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3267      1.00000
      2      -9.0241      1.00000
      3      -6.9834      1.00000
      4      -4.2200      1.00000
      5      -0.9070      1.00000
      6       2.9824     -0.02442
      7       5.3355     -0.00000
      8       7.2774     -0.00000
      9       7.4466     -0.00000
     10       8.6222      0.00000
     11       9.4683      0.00000
     12      11.1687      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3267      1.00000
      2      -9.0241      1.00000
      3      -6.9834      1.00000
      4      -4.2200      1.00000
      5      -0.9070      1.00000
      6       2.9824     -0.02442
      7       5.3355     -0.00000
      8       7.2774     -0.00000
      9       7.4466     -0.00000
     10       8.6222      0.00000
     11       9.4683      0.00000
     12      11.1687      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3267      1.00000
      2      -9.0241      1.00000
      3      -6.9834      1.00000
      4      -4.2200      1.00000
      5      -0.9070      1.00000
      6       2.9824     -0.02442
      7       5.3355     -0.00000
      8       7.2774     -0.00000
      9       7.4466     -0.00000
     10       8.6222      0.00000
     11       9.4683      0.00000
     12      11.1687      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0840      1.00000
      2      -7.7794      1.00000
      3      -5.7298      1.00000
      4      -2.9569      1.00000
      5       0.3133      1.00000
      6       3.8543     -0.00000
      7       4.8036     -0.00000
      8       5.8530     -0.00000
      9       6.4582     -0.00000
     10       7.6447     -0.00000
     11       8.3835      0.00000
     12       8.6502      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0840      1.00000
      2      -7.7794      1.00000
      3      -5.7298      1.00000
      4      -2.9569      1.00000
      5       0.3133      1.00000
      6       3.8543     -0.00000
      7       4.8036     -0.00000
      8       5.8530     -0.00000
      9       6.4582     -0.00000
     10       7.6447     -0.00000
     11       8.3835      0.00000
     12       8.6502      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0840      1.00000
      2      -7.7794      1.00000
      3      -5.7298      1.00000
      4      -2.9569      1.00000
      5       0.3133      1.00000
      6       3.8543     -0.00000
      7       4.8036     -0.00000
      8       5.8530     -0.00000
      9       6.4582     -0.00000
     10       7.6447     -0.00000
     11       8.3835      0.00000
     12       8.6502      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3388      1.00000
      2      -6.0322      1.00000
      3      -3.9748      1.00000
      4      -1.2464      1.00000
      5       0.8166      1.00000
      6       1.9919      1.00001
      7       2.5473      0.92210
      8       4.2815     -0.00000
      9       5.7598     -0.00000
     10       6.8267     -0.00000
     11       7.8890     -0.00000
     12       9.4550      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3388      1.00000
      2      -6.0322      1.00000
      3      -3.9748      1.00000
      4      -1.2464      1.00000
      5       0.8166      1.00000
      6       1.9919      1.00001
      7       2.5473      0.92210
      8       4.2815     -0.00000
      9       5.7598     -0.00000
     10       6.8267     -0.00000
     11       7.8890     -0.00000
     12       9.4576      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3388      1.00000
      2      -6.0322      1.00000
      3      -3.9748      1.00000
      4      -1.2464      1.00000
      5       0.8166      1.00000
      6       1.9919      1.00001
      7       2.5473      0.92210
      8       4.2815     -0.00000
      9       5.7598     -0.00000
     10       6.8267     -0.00000
     11       7.8890     -0.00000
     12       9.4554      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0850      1.00000
      2      -3.7871      1.00000
      3      -2.3399      1.00000
      4      -1.8275      1.00000
      5      -0.9858      1.00000
      6       0.9231      1.00000
      7       1.5138      1.00000
      8       3.8696     -0.00000
      9       4.2827     -0.00000
     10       6.7577     -0.00000
     11       7.6643     -0.00000
     12       9.8402      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0850      1.00000
      2      -3.7871      1.00000
      3      -2.3399      1.00000
      4      -1.8275      1.00000
      5      -0.9858      1.00000
      6       0.9231      1.00000
      7       1.5138      1.00000
      8       3.8696     -0.00000
      9       4.2827     -0.00000
     10       6.7577     -0.00000
     11       7.6643     -0.00000
     12       9.8402      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0850      1.00000
      2      -3.7871      1.00000
      3      -2.3399      1.00000
      4      -1.8275      1.00000
      5      -0.9858      1.00000
      6       0.9231      1.00000
      7       1.5138      1.00000
      8       3.8696     -0.00000
      9       4.2827     -0.00000
     10       6.7577     -0.00000
     11       7.6643     -0.00000
     12       9.8402      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5750      1.00000
      2      -9.2727      1.00000
      3      -7.2339      1.00000
      4      -4.4739      1.00000
      5      -1.1550      1.00000
      6       2.7536      0.17259
      7       5.1359     -0.00000
      8       7.1260     -0.00000
      9       7.2864     -0.00000
     10      10.4608      0.00000
     11      10.4830      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5750      1.00000
      2      -9.2727      1.00000
      3      -7.2339      1.00000
      4      -4.4739      1.00000
      5      -1.1550      1.00000
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      9       7.2864     -0.00000
     10      10.4608      0.00000
     11      10.4830      0.00000
     12      11.1818      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5750      1.00000
      2      -9.2727      1.00000
      3      -7.2339      1.00000
      4      -4.4739      1.00000
      5      -1.1550      1.00000
      6       2.7536      0.17259
      7       5.1359     -0.00000
      8       7.1260     -0.00000
      9       7.2864     -0.00000
     10      10.4608      0.00000
     11      10.4830      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
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      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1431      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
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      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1433      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
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      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1432      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
      5      -0.1678      1.00000
      6       3.6330     -0.00000
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      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1431      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
      4      -3.4607      1.00000
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      8       6.7172     -0.00000
      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1430      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5815      1.00000
      2      -8.2777      1.00000
      3      -6.2317      1.00000
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      9       7.7303     -0.00000
     10       7.9470     -0.00000
     11       8.2549      0.00000
     12       9.1432      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
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      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
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      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
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     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
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     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
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      5       1.2194      1.00000
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      8       5.1841     -0.00000
      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0881      1.00000
      2      -6.7822      1.00000
      3      -4.7271      1.00000
      4      -1.9604      1.00000
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      9       6.0583     -0.00000
     10       7.2153     -0.00000
     11       7.8655     -0.00000
     12       8.4606      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
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      8       3.3971     -0.00000
      9       5.3858     -0.00000
     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
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     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
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     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
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     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
      4      -0.7119      1.00000
      5      -0.0473      1.00000
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     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0889      1.00000
      2      -4.7841      1.00000
      3      -2.7353      1.00000
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     10       6.6575     -0.00000
     11       7.3532     -0.00000
     12       8.2798      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5511      1.00000
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     10       5.8571     -0.00000
     11       7.0016     -0.00000
     12       8.1160     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5511      1.00000
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     10       5.8571     -0.00000
     11       7.0016     -0.00000
     12       8.1160     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5511      1.00000
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      9       5.3705     -0.00000
     10       5.8571     -0.00000
     11       7.0016     -0.00000
     12       8.1160     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3378      1.00000
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      3      -4.9788      1.00000
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     10       6.5653     -0.00000
     11       7.1210     -0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3378      1.00000
      2      -7.0323      1.00000
      3      -4.9788      1.00000
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     10       6.5653     -0.00000
     11       7.1210     -0.00000
     12       8.0134     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3378      1.00000
      2      -7.0323      1.00000
      3      -4.9788      1.00000
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     10       6.5653     -0.00000
     11       7.1210     -0.00000
     12       8.0134     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
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      8       4.2709     -0.00000
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     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
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      8       4.2709     -0.00000
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     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
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      5       1.5251      1.00000
      6       2.6438      0.60267
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     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
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     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
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     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.2856      1.00000
      3      -3.2298      1.00000
      4      -0.5223      1.00000
      5       1.5251      1.00000
      6       2.6438      0.60267
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      8       4.2709     -0.00000
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     10       5.5810     -0.00000
     11       6.6211     -0.00000
     12       7.3626     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
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      8       3.5735     -0.00000
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     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
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      8       3.5735     -0.00000
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     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
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      8       3.5735     -0.00000
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     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
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      8       3.5735     -0.00000
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     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
      6       1.6175      1.00000
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      8       3.5735     -0.00000
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     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3383      1.00000
      2      -3.0457      1.00000
      3      -1.6026      1.00000
      4      -1.1069      1.00000
      5      -0.2588      1.00000
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      8       3.5735     -0.00000
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     10       5.0816     -0.00000
     11       5.4917     -0.00000
     12       7.0983     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5904      1.00000
      2      -3.2938      1.00000
      3      -1.2737      1.00000
      4       0.6881      1.00000
      5       0.7794      1.00000
      6       1.3415      1.00000
      7       2.1601      1.00096
      8       2.5893      0.80702
      9       4.0083     -0.00000
     10       4.7285     -0.00000
     11       4.9238     -0.00000
     12       6.8426     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5904      1.00000
      2      -3.2938      1.00000
      3      -1.2737      1.00000
      4       0.6881      1.00000
      5       0.7794      1.00000
      6       1.3415      1.00000
      7       2.1601      1.00096
      8       2.5893      0.80702
      9       4.0083     -0.00000
     10       4.7285     -0.00000
     11       4.9238     -0.00000
     12       6.8425     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5904      1.00000
      2      -3.2938      1.00000
      3      -1.2737      1.00000
      4       0.6881      1.00000
      5       0.7794      1.00000
      6       1.3415      1.00000
      7       2.1601      1.00096
      8       2.5893      0.80702
      9       4.0083     -0.00000
     10       4.7285     -0.00000
     11       4.9238     -0.00000
     12       6.8425     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1336      1.00000
      2      -2.0560      1.00000
      3      -0.8808      1.00000
      4      -0.8383      1.00000
      5       0.5878      1.00000
      6       0.7606      1.00000
      7       1.6347      1.00000
      8       1.8606      1.00000
      9       3.9862     -0.00000
     10       4.3017     -0.00000
     11       4.6936     -0.00000
     12       6.7542     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1336      1.00000
      2      -2.0560      1.00000
      3      -0.8808      1.00000
      4      -0.8383      1.00000
      5       0.5878      1.00000
      6       0.7606      1.00000
      7       1.6347      1.00000
      8       1.8606      1.00000
      9       3.9862     -0.00000
     10       4.3017     -0.00000
     11       4.6936     -0.00000
     12       6.7542     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1336      1.00000
      2      -2.0560      1.00000
      3      -0.8808      1.00000
      4      -0.8383      1.00000
      5       0.5878      1.00000
      6       0.7606      1.00000
      7       1.6347      1.00000
      8       1.8606      1.00000
      9       3.9862     -0.00000
     10       4.3017     -0.00000
     11       4.6936     -0.00000
     12       6.7542     -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
117.897 -62.956   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.956  33.618  -0.000   0.166   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.166   0.000   1.633   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.6259: real time     98.9694
    FORNL :  cpu time      0.1973: real time      0.1987
    FORCOR:  cpu time      1.2003: real time      1.2033
    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
 -----------------------------------------------------------------------------------------------
   -.149E-05 0.490E-06 0.155E+03   0.473E-13 0.247E-13 -.154E+03   0.175E-05 -.575E-06 -.903E+00
   -.350E-06 -.244E-06 0.510E+02   -.130E-12 -.746E-13 -.514E+02   0.277E-06 0.239E-06 0.459E+00
   0.857E-07 0.240E-07 -.510E+02   0.133E-12 0.749E-13 0.515E+02   -.159E-06 -.576E-07 -.450E+00
   -.169E-05 0.193E-06 -.155E+03   -.461E-13 -.256E-13 0.154E+03   0.209E-05 -.153E-06 0.889E+00
 -----------------------------------------------------------------------------------------------
   -.526E-05 -.447E-06 0.246E-01   0.416E-14 -.674E-15 0.000E+00   0.396E-05 -.547E-06 -.372E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.015601
      1.42873      0.82488      2.34354        -0.000000     -0.000000      0.008469
      2.85746      1.64976      4.69611         0.000000      0.000000      0.006917
      0.00000      0.00000      7.04188         0.000000      0.000000      0.000215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.020656


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92966565 eV

  energy  without entropy=      -10.92770379  energy(sigma->0) =      -10.92901170
 
 d Force =-0.1058040E-06[-0.285E-06, 0.731E-07]  d Energy = 0.9393400E-06-0.105E-05
 d Force =-0.6360545E-03[-0.636E-03,-0.636E-03]  d Ewald  =-0.6360545E-03 0.216E-11


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


    POTLOK:  cpu time      1.2010: real time      1.2039


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.577E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5971
 eigenvalue spectrum of G is  0.1621  7.0320


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


    WAVPRE:  cpu time      0.6611: real time      0.7921
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0319: real time      0.0320
    POTLOK:  cpu time      1.2006: real time      1.2036
    EDDIAG:  cpu time    134.5152: real time    134.9969
    CHARGE:  cpu time      0.1023: real time      0.1028
 writing wavefunctions
     LOOP+:  cpu time   1468.3809: real time   1474.2467


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


    POTLOK:  cpu time      0.4103: real time      0.4114
    SETDIJ:  cpu time      0.7913: real time      0.7930
    TRIAL :  cpu time    134.2775: real time    134.7608
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1026: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    135.5854: real time    136.1518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5406373E-03  (-0.1590066E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025517 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.59771942
  -exchange      EXHF   =        26.44574331
  -V(xc)+E(xc)   XCENC  =       -66.90801421
  PAW double counting   =     82823.83561121   -82743.07302311
  entropy T*S    EENTRO =        -0.00198836
  eigenvalues    EBANDS =       -34.53003330
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92911823 eV

  energy without entropy =      -10.92712987  energy(sigma->0) =      -10.92845544
  exchange ACFDT corr.  =        -0.00329056  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7917: real time      0.7934
    TRIAL :  cpu time    135.0728: real time    135.5718
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    136.3779: real time    136.8803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4247627E-03  ( 0.2901485E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025515 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.59211136
  -exchange      EXHF   =        26.44567169
  -V(xc)+E(xc)   XCENC  =       -66.90804086
  PAW double counting   =     82824.24518737   -82743.48261137
  entropy T*S    EENTRO =        -0.00199088
  eigenvalues    EBANDS =       -34.53595483
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92954299 eV

  energy without entropy =      -10.92755212  energy(sigma->0) =      -10.92887937
  exchange ACFDT corr.  =        -0.00329057  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4104
    SETDIJ:  cpu time      0.7930: real time      0.7946
    TRIAL :  cpu time    135.2602: real time    135.7640
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.5683: real time    137.0755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3395768E-04  (-0.4424783E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025516 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.58746971
  -exchange      EXHF   =        26.44560569
  -V(xc)+E(xc)   XCENC  =       -66.90806406
  PAW double counting   =     82824.42793030   -82743.66536079
  entropy T*S    EENTRO =        -0.00199223
  eigenvalues    EBANDS =       -34.54046433
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92950903 eV

  energy without entropy =      -10.92751680  energy(sigma->0) =      -10.92884496
  exchange ACFDT corr.  =        -0.00329219  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4097
    SETDIJ:  cpu time      0.7908: real time      0.7925
    TRIAL :  cpu time    134.7213: real time    135.2235
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    136.0251: real time    136.5309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333105E-03  ( 0.1800542E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025517 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.58595496
  -exchange      EXHF   =        26.44557911
  -V(xc)+E(xc)   XCENC  =       -66.90807327
  PAW double counting   =     82824.63198046   -82743.86942843
  entropy T*S    EENTRO =        -0.00199253
  eigenvalues    EBANDS =       -34.54205774
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92964234 eV

  energy without entropy =      -10.92764981  energy(sigma->0) =      -10.92897817
  exchange ACFDT corr.  =        -0.00329318  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7926: real time      0.7943
    TRIAL :  cpu time    134.7241: real time    135.2244
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    136.0310: real time    136.5348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2163198E-04  (-0.1224114E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025519 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.58664200
  -exchange      EXHF   =        26.44558457
  -V(xc)+E(xc)   XCENC  =       -66.90807192
  PAW double counting   =     82824.87813380   -82744.11559505
  entropy T*S    EENTRO =        -0.00199190
  eigenvalues    EBANDS =       -34.54134231
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92962071 eV

  energy without entropy =      -10.92762882  energy(sigma->0) =      -10.92895675
  exchange ACFDT corr.  =        -0.00329341  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7939: real time      0.7956
    TRIAL :  cpu time    135.7739: real time    136.2830
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    137.0826: real time    137.5949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4232979E-04  ( 0.6076113E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025519 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.58786894
  -exchange      EXHF   =        26.44560262
  -V(xc)+E(xc)   XCENC  =       -66.90806622
  PAW double counting   =     82825.19517012   -82744.43264226
  entropy T*S    EENTRO =        -0.00199131
  eigenvalues    EBANDS =       -34.54017120
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966304 eV

  energy without entropy =      -10.92767173  energy(sigma->0) =      -10.92899927
  exchange ACFDT corr.  =        -0.00329289  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4098
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    135.2226: real time    135.7265
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    136.5310: real time    137.0383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8696769E-05  (-0.3371628E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025519 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.58888966
  -exchange      EXHF   =        26.44562017
  -V(xc)+E(xc)   XCENC  =       -66.90806031
  PAW double counting   =     82825.44000965   -82744.67748790
  entropy T*S    EENTRO =        -0.00199092
  eigenvalues    EBANDS =       -34.53915971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965435 eV

  energy without entropy =      -10.92766343  energy(sigma->0) =      -10.92899071
  exchange ACFDT corr.  =        -0.00329251  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4105
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time    135.4511: real time    135.9525
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    136.7579: real time    137.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323877E-04  ( 0.1787931E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025519 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.58940119
  -exchange      EXHF   =        26.44563104
  -V(xc)+E(xc)   XCENC  =       -66.90805623
  PAW double counting   =     82825.66770191   -82744.90518461
  entropy T*S    EENTRO =        -0.00199080
  eigenvalues    EBANDS =       -34.53867233
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966758 eV

  energy without entropy =      -10.92767678  energy(sigma->0) =      -10.92900398
  exchange ACFDT corr.  =        -0.00329230  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4094
    SETDIJ:  cpu time      0.7912: real time      0.7929
    TRIAL :  cpu time    135.2486: real time    135.7616
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.8096: real time    136.3126
    CHARGE:  cpu time      0.1018: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time    272.3617: real time    273.3812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3204043E-05  (-0.9057211E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025518 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99087158
  -Hartree energ DENC   =      -501.58948049
  -exchange      EXHF   =        26.44563225
  -V(xc)+E(xc)   XCENC  =       -66.90805490
  PAW double counting   =     82825.88047917   -82745.11796233
  entropy T*S    EENTRO =        -0.00199085
  eigenvalues    EBANDS =       -34.53859401
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966438 eV

  energy without entropy =      -10.92767353  energy(sigma->0) =      -10.92900076
  exchange ACFDT corr.  =        -0.00329224  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1890


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3662       2 -70.4096       3 -70.4206       4 -70.3935
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7847     alpha+bet : -8.1680

 Fermi energy:         2.6683239477

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3192      1.00000
      2     -10.0177      1.00000
      3      -7.9851      1.00000
      4      -5.2380      1.00000
      5      -1.9040      1.00000
      6       2.0310      1.00003
      7       4.5090     -0.00000
      8       6.5176     -0.00000
      9       6.7012     -0.00000
     10      10.8382      0.00000
     11      10.8460      0.00000
     12      15.5932      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0711      1.00000
      2      -9.7693      1.00000
      3      -7.7348      1.00000
      4      -4.9829      1.00000
      5      -1.6537      1.00000
      6       2.2774      1.00924
      7       4.7202     -0.00000
      8       6.7240     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0266      0.00000
     12      12.3637      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0711      1.00000
      2      -9.7693      1.00000
      3      -7.7348      1.00000
      4      -4.9829      1.00000
      5      -1.6537      1.00000
      6       2.2774      1.00924
      7       4.7202     -0.00000
      8       6.7240     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0266      0.00000
     12      12.3637      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0711      1.00000
      2      -9.7693      1.00000
      3      -7.7348      1.00000
      4      -4.9829      1.00000
      5      -1.6537      1.00000
      6       2.2774      1.00924
      7       4.7202     -0.00000
      8       6.7240     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0266      0.00000
     12      12.3637      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3265      1.00000
      2      -9.0235      1.00000
      3      -6.9835      1.00000
      4      -4.2202      1.00000
      5      -0.9071      1.00000
      6       2.9820     -0.02451
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6223      0.00000
     11       9.4688      0.00000
     12      11.1685      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3265      1.00000
      2      -9.0235      1.00000
      3      -6.9835      1.00000
      4      -4.2202      1.00000
      5      -0.9071      1.00000
      6       2.9820     -0.02451
      7       5.3353     -0.00000
      8       7.2774     -0.00000
      9       7.4464     -0.00000
     10       8.6223      0.00000
     11       9.4688      0.00000
     12      11.1685      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3265      1.00000
      2      -9.0235      1.00000
      3      -6.9835      1.00000
      4      -4.2202      1.00000
      5      -0.9071      1.00000
      6       2.9820     -0.02451
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6223      0.00000
     11       9.4688      0.00000
     12      11.1685      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0838      1.00000
      2      -7.7788      1.00000
      3      -5.7300      1.00000
      4      -2.9571      1.00000
      5       0.3133      1.00000
      6       3.8542     -0.00000
      7       4.8037     -0.00000
      8       5.8535     -0.00000
      9       6.4580     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0838      1.00000
      2      -7.7788      1.00000
      3      -5.7300      1.00000
      4      -2.9571      1.00000
      5       0.3133      1.00000
      6       3.8542     -0.00000
      7       4.8037     -0.00000
      8       5.8535     -0.00000
      9       6.4580     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0838      1.00000
      2      -7.7788      1.00000
      3      -5.7300      1.00000
      4      -2.9571      1.00000
      5       0.3133      1.00000
      6       3.8542     -0.00000
      7       4.8037     -0.00000
      8       5.8535     -0.00000
      9       6.4580     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3386      1.00000
      2      -6.0317      1.00000
      3      -3.9749      1.00000
      4      -1.2466      1.00000
      5       0.8168      1.00000
      6       1.9921      1.00001
      7       2.5477      0.92156
      8       4.2813     -0.00000
      9       5.7596     -0.00000
     10       6.8266     -0.00000
     11       7.8888     -0.00000
     12       9.4567      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3386      1.00000
      2      -6.0317      1.00000
      3      -3.9749      1.00000
      4      -1.2466      1.00000
      5       0.8168      1.00000
      6       1.9921      1.00001
      7       2.5476      0.92157
      8       4.2813     -0.00000
      9       5.7596     -0.00000
     10       6.8266     -0.00000
     11       7.8888     -0.00000
     12       9.4572      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3386      1.00000
      2      -6.0317      1.00000
      3      -3.9749      1.00000
      4      -1.2466      1.00000
      5       0.8168      1.00000
      6       1.9921      1.00001
      7       2.5477      0.92156
      8       4.2813     -0.00000
      9       5.7596     -0.00000
     10       6.8266     -0.00000
     11       7.8888     -0.00000
     12       9.4629      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0848      1.00000
      2      -3.7865      1.00000
      3      -2.3397      1.00000
      4      -1.8276      1.00000
      5      -0.9854      1.00000
      6       0.9229      1.00000
      7       1.5137      1.00000
      8       3.8694     -0.00000
      9       4.2827     -0.00000
     10       6.7576     -0.00000
     11       7.6641     -0.00000
     12       9.8404      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0848      1.00000
      2      -3.7865      1.00000
      3      -2.3397      1.00000
      4      -1.8276      1.00000
      5      -0.9854      1.00000
      6       0.9229      1.00000
      7       1.5137      1.00000
      8       3.8694     -0.00000
      9       4.2827     -0.00000
     10       6.7576     -0.00000
     11       7.6641     -0.00000
     12       9.8404      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0848      1.00000
      2      -3.7865      1.00000
      3      -2.3397      1.00000
      4      -1.8276      1.00000
      5      -0.9854      1.00000
      6       0.9229      1.00000
      7       1.5137      1.00000
      8       3.8694     -0.00000
      9       4.2827     -0.00000
     10       6.7576     -0.00000
     11       7.6641     -0.00000
     12       9.8404      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5748      1.00000
      2      -9.2722      1.00000
      3      -7.2340      1.00000
      4      -4.4741      1.00000
      5      -1.1551      1.00000
      6       2.7533      0.17381
      7       5.1356     -0.00000
      8       7.1260     -0.00000
      9       7.2861     -0.00000
     10      10.4609      0.00000
     11      10.4832      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5748      1.00000
      2      -9.2722      1.00000
      3      -7.2340      1.00000
      4      -4.4741      1.00000
      5      -1.1551      1.00000
      6       2.7533      0.17381
      7       5.1356     -0.00000
      8       7.1260     -0.00000
      9       7.2861     -0.00000
     10      10.4609      0.00000
     11      10.4832      0.00000
     12      11.2426      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5748      1.00000
      2      -9.2722      1.00000
      3      -7.2340      1.00000
      4      -4.4741      1.00000
      5      -1.1551      1.00000
      6       2.7533      0.17381
      7       5.1356     -0.00000
      8       7.1260     -0.00000
      9       7.2861     -0.00000
     10      10.4609      0.00000
     11      10.4832      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
      6       3.6327     -0.00000
      7       5.8487     -0.00000
      8       6.7173     -0.00000
      9       7.7306     -0.00000
     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
      6       3.6327     -0.00000
      7       5.8487     -0.00000
      8       6.7173     -0.00000
      9       7.7306     -0.00000
     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
      6       3.6327     -0.00000
      7       5.8487     -0.00000
      8       6.7173     -0.00000
      9       7.7306     -0.00000
     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
      6       3.6327     -0.00000
      7       5.8487     -0.00000
      8       6.7173     -0.00000
      9       7.7306     -0.00000
     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
      6       3.6327     -0.00000
      7       5.8487     -0.00000
      8       6.7173     -0.00000
      9       7.7306     -0.00000
     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
      6       3.6327     -0.00000
      7       5.8487     -0.00000
      8       6.7173     -0.00000
      9       7.7306     -0.00000
     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
      2      -6.7816      1.00000
      3      -4.7273      1.00000
      4      -1.9606      1.00000
      5       1.2194      1.00000
      6       2.9060     -0.03524
      7       4.1546     -0.00000
      8       5.1839     -0.00000
      9       6.0581     -0.00000
     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
      2      -6.7816      1.00000
      3      -4.7273      1.00000
      4      -1.9606      1.00000
      5       1.2194      1.00000
      6       2.9060     -0.03524
      7       4.1546     -0.00000
      8       5.1839     -0.00000
      9       6.0581     -0.00000
     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
      2      -6.7816      1.00000
      3      -4.7273      1.00000
      4      -1.9606      1.00000
      5       1.2194      1.00000
      6       2.9060     -0.03524
      7       4.1546     -0.00000
      8       5.1839     -0.00000
      9       6.0581     -0.00000
     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
      2      -6.7816      1.00000
      3      -4.7273      1.00000
      4      -1.9606      1.00000
      5       1.2194      1.00000
      6       2.9060     -0.03524
      7       4.1546     -0.00000
      8       5.1839     -0.00000
      9       6.0581     -0.00000
     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
      2      -6.7816      1.00000
      3      -4.7273      1.00000
      4      -1.9606      1.00000
      5       1.2194      1.00000
      6       2.9060     -0.03524
      7       4.1546     -0.00000
      8       5.1839     -0.00000
      9       6.0581     -0.00000
     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
      2      -6.7816      1.00000
      3      -4.7273      1.00000
      4      -1.9606      1.00000
      5       1.2194      1.00000
      6       2.9060     -0.03524
      7       4.1546     -0.00000
      8       5.1839     -0.00000
      9       6.0581     -0.00000
     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
      2      -4.7835      1.00000
      3      -2.7355      1.00000
      4      -0.7118      1.00000
      5      -0.0472      1.00000
      6       1.0166      1.00000
      7       2.8384     -0.00185
      8       3.3970     -0.00000
      9       5.3857     -0.00000
     10       6.6574     -0.00000
     11       7.3533     -0.00000
     12       8.2796      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
      2      -4.7835      1.00000
      3      -2.7355      1.00000
      4      -0.7118      1.00000
      5      -0.0472      1.00000
      6       1.0166      1.00000
      7       2.8384     -0.00185
      8       3.3970     -0.00000
      9       5.3857     -0.00000
     10       6.6574     -0.00000
     11       7.3533     -0.00000
     12       8.2796      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
      2      -4.7835      1.00000
      3      -2.7355      1.00000
      4      -0.7118      1.00000
      5      -0.0472      1.00000
      6       1.0166      1.00000
      7       2.8384     -0.00185
      8       3.3970     -0.00000
      9       5.3857     -0.00000
     10       6.6574     -0.00000
     11       7.3533     -0.00000
     12       8.2796      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
      2      -4.7835      1.00000
      3      -2.7355      1.00000
      4      -0.7118      1.00000
      5      -0.0472      1.00000
      6       1.0166      1.00000
      7       2.8384     -0.00185
      8       3.3970     -0.00000
      9       5.3857     -0.00000
     10       6.6574     -0.00000
     11       7.3533     -0.00000
     12       8.2796      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
      2      -4.7835      1.00000
      3      -2.7355      1.00000
      4      -0.7118      1.00000
      5      -0.0472      1.00000
      6       1.0166      1.00000
      7       2.8384     -0.00185
      8       3.3970     -0.00000
      9       5.3857     -0.00000
     10       6.6574     -0.00000
     11       7.3533     -0.00000
     12       8.2796      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
      2      -4.7835      1.00000
      3      -2.7355      1.00000
      4      -0.7118      1.00000
      5      -0.0472      1.00000
      6       1.0166      1.00000
      7       2.8384     -0.00185
      8       3.3970     -0.00000
      9       5.3857     -0.00000
     10       6.6574     -0.00000
     11       7.3533     -0.00000
     12       8.2796      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6155      1.00000
      2      -3.5509      1.00000
      3      -2.3614      1.00000
      4      -2.2735      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4902      1.00974
      8       2.8744     -0.02801
      9       5.3705     -0.00000
     10       5.8570     -0.00000
     11       7.0018     -0.00000
     12       8.1163     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6155      1.00000
      2      -3.5509      1.00000
      3      -2.3614      1.00000
      4      -2.2735      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4902      1.00974
      8       2.8744     -0.02801
      9       5.3705     -0.00000
     10       5.8570     -0.00000
     11       7.0018     -0.00000
     12       8.1163     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6155      1.00000
      2      -3.5509      1.00000
      3      -2.3614      1.00000
      4      -2.2735      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4902      1.00974
      8       2.8744     -0.02801
      9       5.3705     -0.00000
     10       5.8570     -0.00000
     11       7.0018     -0.00000
     12       8.1163     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3377      1.00000
      2      -7.0318      1.00000
      3      -4.9789      1.00000
      4      -2.2067      1.00000
      5       1.0312      1.00000
      6       4.3926     -0.00000
      7       5.1236     -0.00000
      8       5.6523     -0.00000
      9       6.3957     -0.00000
     10       6.5656     -0.00000
     11       7.1207     -0.00000
     12       8.0132     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3377      1.00000
      2      -7.0318      1.00000
      3      -4.9789      1.00000
      4      -2.2067      1.00000
      5       1.0312      1.00000
      6       4.3926     -0.00000
      7       5.1236     -0.00000
      8       5.6523     -0.00000
      9       6.3957     -0.00000
     10       6.5656     -0.00000
     11       7.1207     -0.00000
     12       8.0132     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3377      1.00000
      2      -7.0318      1.00000
      3      -4.9789      1.00000
      4      -2.2067      1.00000
      5       1.0312      1.00000
      6       4.3926     -0.00000
      7       5.1236     -0.00000
      8       5.6523     -0.00000
      9       6.3957     -0.00000
     10       6.5656     -0.00000
     11       7.1207     -0.00000
     12       8.0132     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.2850      1.00000
      3      -3.2300      1.00000
      4      -0.5224      1.00000
      5       1.5253      1.00000
      6       2.6440      0.60238
      7       3.2158     -0.00038
      8       4.2711     -0.00000
      9       4.8059     -0.00000
     10       5.5814     -0.00000
     11       6.6209     -0.00000
     12       7.3624     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.2850      1.00000
      3      -3.2300      1.00000
      4      -0.5224      1.00000
      5       1.5253      1.00000
      6       2.6440      0.60238
      7       3.2158     -0.00038
      8       4.2711     -0.00000
      9       4.8059     -0.00000
     10       5.5814     -0.00000
     11       6.6209     -0.00000
     12       7.3624     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.2850      1.00000
      3      -3.2300      1.00000
      4      -0.5224      1.00000
      5       1.5253      1.00000
      6       2.6440      0.60238
      7       3.2158     -0.00038
      8       4.2711     -0.00000
      9       4.8059     -0.00000
     10       5.5814     -0.00000
     11       6.6209     -0.00000
     12       7.3624     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.2850      1.00000
      3      -3.2300      1.00000
      4      -0.5224      1.00000
      5       1.5253      1.00000
      6       2.6440      0.60238
      7       3.2158     -0.00038
      8       4.2711     -0.00000
      9       4.8059     -0.00000
     10       5.5814     -0.00000
     11       6.6209     -0.00000
     12       7.3624     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.2850      1.00000
      3      -3.2300      1.00000
      4      -0.5224      1.00000
      5       1.5253      1.00000
      6       2.6440      0.60238
      7       3.2158     -0.00038
      8       4.2711     -0.00000
      9       4.8059     -0.00000
     10       5.5814     -0.00000
     11       6.6209     -0.00000
     12       7.3624     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.2850      1.00000
      3      -3.2300      1.00000
      4      -0.5224      1.00000
      5       1.5253      1.00000
      6       2.6440      0.60238
      7       3.2158     -0.00038
      8       4.2711     -0.00000
      9       4.8059     -0.00000
     10       5.5814     -0.00000
     11       6.6209     -0.00000
     12       7.3624     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
      4      -1.1069      1.00000
      5      -0.2583      1.00000
      6       1.6173      1.00000
      7       2.1350      1.00053
      8       3.5736     -0.00000
      9       4.4648     -0.00000
     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
      4      -1.1069      1.00000
      5      -0.2583      1.00000
      6       1.6173      1.00000
      7       2.1350      1.00053
      8       3.5736     -0.00000
      9       4.4648     -0.00000
     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
      4      -1.1069      1.00000
      5      -0.2583      1.00000
      6       1.6173      1.00000
      7       2.1350      1.00053
      8       3.5736     -0.00000
      9       4.4648     -0.00000
     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
      4      -1.1069      1.00000
      5      -0.2583      1.00000
      6       1.6173      1.00000
      7       2.1350      1.00053
      8       3.5736     -0.00000
      9       4.4648     -0.00000
     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
      4      -1.1069      1.00000
      5      -0.2583      1.00000
      6       1.6173      1.00000
      7       2.1350      1.00053
      8       3.5736     -0.00000
      9       4.4648     -0.00000
     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
      4      -1.1069      1.00000
      5      -0.2583      1.00000
      6       1.6173      1.00000
      7       2.1350      1.00053
      8       3.5736     -0.00000
      9       4.4648     -0.00000
     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5902      1.00000
      2      -3.2932      1.00000
      3      -1.2738      1.00000
      4       0.6882      1.00000
      5       0.7796      1.00000
      6       1.3418      1.00000
      7       2.1607      1.00097
      8       2.5896      0.80631
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9236     -0.00000
     12       6.8423     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5902      1.00000
      2      -3.2932      1.00000
      3      -1.2738      1.00000
      4       0.6882      1.00000
      5       0.7796      1.00000
      6       1.3418      1.00000
      7       2.1607      1.00097
      8       2.5896      0.80631
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9236     -0.00000
     12       6.8424     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5902      1.00000
      2      -3.2932      1.00000
      3      -1.2738      1.00000
      4       0.6882      1.00000
      5       0.7796      1.00000
      6       1.3418      1.00000
      7       2.1607      1.00097
      8       2.5896      0.80631
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9236     -0.00000
     12       6.8424     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1334      1.00000
      2      -2.0559      1.00000
      3      -0.8802      1.00000
      4      -0.8377      1.00000
      5       0.5880      1.00000
      6       0.7606      1.00000
      7       1.6344      1.00000
      8       1.8612      1.00000
      9       3.9860     -0.00000
     10       4.3016     -0.00000
     11       4.6934     -0.00000
     12       6.7541     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1334      1.00000
      2      -2.0559      1.00000
      3      -0.8802      1.00000
      4      -0.8377      1.00000
      5       0.5880      1.00000
      6       0.7606      1.00000
      7       1.6344      1.00000
      8       1.8612      1.00000
      9       3.9860     -0.00000
     10       4.3016     -0.00000
     11       4.6934     -0.00000
     12       6.7541     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1334      1.00000
      2      -2.0559      1.00000
      3      -0.8802      1.00000
      4      -0.8377      1.00000
      5       0.5880      1.00000
      6       0.7606      1.00000
      7       1.6344      1.00000
      8       1.8612      1.00000
      9       3.9860     -0.00000
     10       4.3016     -0.00000
     11       4.6934     -0.00000
     12       6.7541     -0.00000
 Fermi energy:         2.6683239477

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3192      1.00000
      2     -10.0177      1.00000
      3      -7.9851      1.00000
      4      -5.2380      1.00000
      5      -1.9040      1.00000
      6       2.0310      1.00003
      7       4.5090     -0.00000
      8       6.5176     -0.00000
      9       6.7012     -0.00000
     10      10.8382      0.00000
     11      10.8460      0.00000
     12      15.5940      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0711      1.00000
      2      -9.7693      1.00000
      3      -7.7348      1.00000
      4      -4.9829      1.00000
      5      -1.6537      1.00000
      6       2.2774      1.00924
      7       4.7202     -0.00000
      8       6.7240     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0266      0.00000
     12      12.3637      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0711      1.00000
      2      -9.7693      1.00000
      3      -7.7348      1.00000
      4      -4.9829      1.00000
      5      -1.6537      1.00000
      6       2.2774      1.00924
      7       4.7202     -0.00000
      8       6.7240     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0266      0.00000
     12      12.3637      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0711      1.00000
      2      -9.7693      1.00000
      3      -7.7348      1.00000
      4      -4.9829      1.00000
      5      -1.6537      1.00000
      6       2.2774      1.00924
      7       4.7202     -0.00000
      8       6.7240     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0266      0.00000
     12      12.3637      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3265      1.00000
      2      -9.0235      1.00000
      3      -6.9835      1.00000
      4      -4.2202      1.00000
      5      -0.9071      1.00000
      6       2.9820     -0.02451
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6223      0.00000
     11       9.4688      0.00000
     12      11.1685      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3265      1.00000
      2      -9.0235      1.00000
      3      -6.9835      1.00000
      4      -4.2202      1.00000
      5      -0.9071      1.00000
      6       2.9820     -0.02451
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6223      0.00000
     11       9.4688      0.00000
     12      11.1685      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3265      1.00000
      2      -9.0235      1.00000
      3      -6.9835      1.00000
      4      -4.2202      1.00000
      5      -0.9071      1.00000
      6       2.9820     -0.02451
      7       5.3353     -0.00000
      8       7.2773     -0.00000
      9       7.4464     -0.00000
     10       8.6223      0.00000
     11       9.4688      0.00000
     12      11.1685      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0838      1.00000
      2      -7.7788      1.00000
      3      -5.7300      1.00000
      4      -2.9571      1.00000
      5       0.3133      1.00000
      6       3.8542     -0.00000
      7       4.8037     -0.00000
      8       5.8535     -0.00000
      9       6.4580     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0838      1.00000
      2      -7.7788      1.00000
      3      -5.7300      1.00000
      4      -2.9571      1.00000
      5       0.3133      1.00000
      6       3.8542     -0.00000
      7       4.8037     -0.00000
      8       5.8535     -0.00000
      9       6.4580     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0838      1.00000
      2      -7.7788      1.00000
      3      -5.7300      1.00000
      4      -2.9571      1.00000
      5       0.3133      1.00000
      6       3.8542     -0.00000
      7       4.8037     -0.00000
      8       5.8535     -0.00000
      9       6.4580     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3386      1.00000
      2      -6.0317      1.00000
      3      -3.9749      1.00000
      4      -1.2466      1.00000
      5       0.8168      1.00000
      6       1.9921      1.00001
      7       2.5477      0.92156
      8       4.2813     -0.00000
      9       5.7596     -0.00000
     10       6.8266     -0.00000
     11       7.8888     -0.00000
     12       9.4548      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3386      1.00000
      2      -6.0317      1.00000
      3      -3.9749      1.00000
      4      -1.2466      1.00000
      5       0.8168      1.00000
      6       1.9921      1.00001
      7       2.5477      0.92156
      8       4.2813     -0.00000
      9       5.7596     -0.00000
     10       6.8266     -0.00000
     11       7.8888     -0.00000
     12       9.4567      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3386      1.00000
      2      -6.0317      1.00000
      3      -3.9749      1.00000
      4      -1.2466      1.00000
      5       0.8168      1.00000
      6       1.9921      1.00001
      7       2.5477      0.92156
      8       4.2813     -0.00000
      9       5.7596     -0.00000
     10       6.8266     -0.00000
     11       7.8888     -0.00000
     12       9.4551      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0848      1.00000
      2      -3.7865      1.00000
      3      -2.3397      1.00000
      4      -1.8276      1.00000
      5      -0.9854      1.00000
      6       0.9229      1.00000
      7       1.5137      1.00000
      8       3.8694     -0.00000
      9       4.2827     -0.00000
     10       6.7576     -0.00000
     11       7.6641     -0.00000
     12       9.8404      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0848      1.00000
      2      -3.7865      1.00000
      3      -2.3397      1.00000
      4      -1.8276      1.00000
      5      -0.9854      1.00000
      6       0.9229      1.00000
      7       1.5137      1.00000
      8       3.8694     -0.00000
      9       4.2827     -0.00000
     10       6.7576     -0.00000
     11       7.6641     -0.00000
     12       9.8404      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0848      1.00000
      2      -3.7865      1.00000
      3      -2.3397      1.00000
      4      -1.8276      1.00000
      5      -0.9854      1.00000
      6       0.9229      1.00000
      7       1.5137      1.00000
      8       3.8694     -0.00000
      9       4.2827     -0.00000
     10       6.7576     -0.00000
     11       7.6641     -0.00000
     12       9.8404      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5748      1.00000
      2      -9.2722      1.00000
      3      -7.2340      1.00000
      4      -4.4741      1.00000
      5      -1.1551      1.00000
      6       2.7533      0.17381
      7       5.1356     -0.00000
      8       7.1260     -0.00000
      9       7.2861     -0.00000
     10      10.4609      0.00000
     11      10.4832      0.00000
     12      11.1825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5748      1.00000
      2      -9.2722      1.00000
      3      -7.2340      1.00000
      4      -4.4741      1.00000
      5      -1.1551      1.00000
      6       2.7533      0.17381
      7       5.1356     -0.00000
      8       7.1260     -0.00000
      9       7.2861     -0.00000
     10      10.4609      0.00000
     11      10.4832      0.00000
     12      11.1822      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5748      1.00000
      2      -9.2722      1.00000
      3      -7.2340      1.00000
      4      -4.4741      1.00000
      5      -1.1551      1.00000
      6       2.7533      0.17381
      7       5.1356     -0.00000
      8       7.1260     -0.00000
      9       7.2861     -0.00000
     10      10.4609      0.00000
     11      10.4832      0.00000
     12      11.1838      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
      6       3.6327     -0.00000
      7       5.8487     -0.00000
      8       6.7173     -0.00000
      9       7.7306     -0.00000
     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1432      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
      4      -3.4609      1.00000
      5      -0.1679      1.00000
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     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1433      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
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     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1434      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
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     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1432      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
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     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1433      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5814      1.00000
      2      -8.2772      1.00000
      3      -6.2319      1.00000
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     10       7.9470     -0.00000
     11       8.2547      0.00000
     12       9.1433      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
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      3      -4.7273      1.00000
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     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
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      3      -4.7273      1.00000
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     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
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     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
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     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
      2      -6.7816      1.00000
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     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0880      1.00000
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     10       7.2152     -0.00000
     11       7.8656     -0.00000
     12       8.4606      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
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      3      -2.7355      1.00000
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     10       6.6574     -0.00000
     11       7.3533     -0.00000
     12       8.2796      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
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     10       6.6574     -0.00000
     11       7.3533     -0.00000
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
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     10       6.6574     -0.00000
     11       7.3533     -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       6.6574     -0.00000
     11       7.3533     -0.00000
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
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     10       6.6574     -0.00000
     11       7.3533     -0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0887      1.00000
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     10       6.6574     -0.00000
     11       7.3533     -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       5.8570     -0.00000
     11       7.0018     -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       5.8570     -0.00000
     11       7.0018     -0.00000
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 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
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     10       5.8570     -0.00000
     11       7.0018     -0.00000
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 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
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     10       6.5656     -0.00000
     11       7.1207     -0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3377      1.00000
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     10       6.5656     -0.00000
     11       7.1207     -0.00000
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 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
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     10       5.5814     -0.00000
     11       6.6209     -0.00000
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 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
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 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
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 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
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     11       6.6209     -0.00000
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 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
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     10       5.5814     -0.00000
     11       6.6209     -0.00000
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 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
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     10       5.5814     -0.00000
     11       6.6209     -0.00000
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 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
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     10       5.0815     -0.00000
     11       5.4920     -0.00000
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 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
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     10       5.0815     -0.00000
     11       5.4920     -0.00000
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 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
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     10       5.0815     -0.00000
     11       5.4920     -0.00000
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 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
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     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
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     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3381      1.00000
      2      -3.0451      1.00000
      3      -1.6024      1.00000
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     10       5.0815     -0.00000
     11       5.4920     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5902      1.00000
      2      -3.2932      1.00000
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      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9236     -0.00000
     12       6.8423     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5902      1.00000
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      3      -1.2738      1.00000
      4       0.6882      1.00000
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     10       4.7284     -0.00000
     11       4.9236     -0.00000
     12       6.8423     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5902      1.00000
      2      -3.2932      1.00000
      3      -1.2738      1.00000
      4       0.6882      1.00000
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      6       1.3418      1.00000
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      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9236     -0.00000
     12       6.8423     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1334      1.00000
      2      -2.0559      1.00000
      3      -0.8802      1.00000
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     10       4.3016     -0.00000
     11       4.6934     -0.00000
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 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1334      1.00000
      2      -2.0559      1.00000
      3      -0.8802      1.00000
      4      -0.8377      1.00000
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     10       4.3016     -0.00000
     11       4.6934     -0.00000
     12       6.7541     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1334      1.00000
      2      -2.0559      1.00000
      3      -0.8802      1.00000
      4      -0.8377      1.00000
      5       0.5880      1.00000
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      7       1.6344      1.00000
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      9       3.9860     -0.00000
     10       4.3016     -0.00000
     11       4.6934     -0.00000
     12       6.7541     -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  23.550  -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  23.550   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
117.899 -62.957   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.957  33.619  -0.000   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167   0.000   1.633   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.4080: real time     98.7603
    FORNL :  cpu time      0.1983: real time      0.1996
    FORCOR:  cpu time      1.2028: real time      1.2058
    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
 -----------------------------------------------------------------------------------------------
   -.214E-05 0.431E-06 0.155E+03   0.485E-13 0.274E-13 -.154E+03   0.254E-05 -.467E-06 -.901E+00
   -.415E-06 0.309E-06 0.510E+02   -.131E-12 -.778E-13 -.514E+02   0.378E-06 -.380E-06 0.458E+00
   -.274E-06 0.104E-06 -.510E+02   0.133E-12 0.781E-13 0.515E+02   0.279E-06 -.243E-06 -.447E+00
   -.210E-05 0.199E-06 -.155E+03   -.463E-13 -.284E-13 0.154E+03   0.246E-05 -.834E-07 0.890E+00
 -----------------------------------------------------------------------------------------------
   -.789E-05 -.447E-06 0.370E-02   0.416E-14 -.674E-15 0.000E+00   0.565E-05 -.117E-05 -.114E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.012848
      1.42873      0.82488      2.34374        -0.000001     -0.000000      0.004568
      2.85746      1.64976      4.69618         0.000000      0.000000      0.005629
      0.00000      0.00000      7.04216         0.000001      0.000000      0.002651
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.002459


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92966438 eV

  energy  without entropy=      -10.92767353  energy(sigma->0) =      -10.92900076
 
 d Force = 0.2152403E-05[ 0.205E-05, 0.225E-05]  d Energy =-0.1271004E-05 0.342E-05
 d Force = 0.3590163E-01[ 0.359E-01, 0.359E-01]  d Ewald  = 0.3590163E-01-0.762E-11


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


    POTLOK:  cpu time      1.2004: real time      1.2033


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.287E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2034
 eigenvalue spectrum of G is  0.0274  6.3795


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


    WAVPRE:  cpu time      0.0038: real time      0.0667
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0320: real time      0.0321
    POTLOK:  cpu time      1.2041: real time      1.2069
    EDDIAG:  cpu time    134.2574: real time    134.7646
    CHARGE:  cpu time      0.1031: real time      0.1036
 writing wavefunctions
     LOOP+:  cpu time   1600.3863: real time   1606.6211


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


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7930: real time      0.7947
    TRIAL :  cpu time    135.4408: real time    135.9499
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.7496: real time    137.3231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1962511E-04  (-0.6106735E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025525 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.96714510
  -Hartree energ DENC   =      -501.57515965
  -exchange      EXHF   =        26.44550441
  -V(xc)+E(xc)   XCENC  =       -66.90809362
  PAW double counting   =     82825.37382987   -82744.61127821
  entropy T*S    EENTRO =        -0.00199976
  eigenvalues    EBANDS =       -34.52902992
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92964796 eV

  energy without entropy =      -10.92764820  energy(sigma->0) =      -10.92898137
  exchange ACFDT corr.  =        -0.00329754  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4105
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    135.3389: real time    135.8577
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.6491: real time    137.1714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1619138E-04  ( 0.3095553E-06)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025522 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.96714510
  -Hartree energ DENC   =      -501.56755713
  -exchange      EXHF   =        26.44544989
  -V(xc)+E(xc)   XCENC  =       -66.90811227
  PAW double counting   =     82825.57369480   -82744.81114704
  entropy T*S    EENTRO =        -0.00200048
  eigenvalues    EBANDS =       -34.53657090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966415 eV

  energy without entropy =      -10.92766367  energy(sigma->0) =      -10.92899732
  exchange ACFDT corr.  =        -0.00329788  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4105
    SETDIJ:  cpu time      0.7890: real time      0.7908
    TRIAL :  cpu time    134.2196: real time    134.7334
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    135.5231: real time    136.0406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5888577E-06  (-0.1662452E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025521 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.96714510
  -Hartree energ DENC   =      -501.56220147
  -exchange      EXHF   =        26.44540450
  -V(xc)+E(xc)   XCENC  =       -66.90812768
  PAW double counting   =     82825.88058709   -82745.11804454
  entropy T*S    EENTRO =        -0.00200077
  eigenvalues    EBANDS =       -34.54185924
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966356 eV

  energy without entropy =      -10.92766279  energy(sigma->0) =      -10.92899664
  exchange ACFDT corr.  =        -0.00329833  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7919: real time      0.7937
    TRIAL :  cpu time    135.4975: real time    136.0057
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    134.2369: real time    134.7354
    CHARGE:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time    271.0398: real time    272.0500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4604886E-05  ( 0.3162143E-06)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025521 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.96714510
  -Hartree energ DENC   =      -501.56233305
  -exchange      EXHF   =        26.44540582
  -V(xc)+E(xc)   XCENC  =       -66.90813103
  PAW double counting   =     82826.17727279   -82745.41473638
  entropy T*S    EENTRO =        -0.00200067
  eigenvalues    EBANDS =       -34.54171211
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966817 eV

  energy without entropy =      -10.92766750  energy(sigma->0) =      -10.92900128
  exchange ACFDT corr.  =        -0.00329856  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0934


 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 -70.4122       3 -70.4192       4 -70.3873
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7848     alpha+bet : -8.1680

 Fermi energy:         2.6683949322

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3195      1.00000
      2     -10.0179      1.00000
      3      -7.9853      1.00000
      4      -5.2383      1.00000
      5      -1.9043      1.00000
      6       2.0306      1.00003
      7       4.5090     -0.00000
      8       6.5178     -0.00000
      9       6.7011     -0.00000
     10      10.8381      0.00000
     11      10.8462      0.00000
     12      15.5928      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0714      1.00000
      2      -9.7695      1.00000
      3      -7.7350      1.00000
      4      -4.9833      1.00000
      5      -1.6540      1.00000
      6       2.2770      1.00920
      7       4.7203     -0.00000
      8       6.7241     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0267      0.00000
     12      12.3633      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0714      1.00000
      2      -9.7695      1.00000
      3      -7.7350      1.00000
      4      -4.9833      1.00000
      5      -1.6540      1.00000
      6       2.2770      1.00920
      7       4.7203     -0.00000
      8       6.7241     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0267      0.00000
     12      12.3633      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0714      1.00000
      2      -9.7695      1.00000
      3      -7.7350      1.00000
      4      -4.9833      1.00000
      5      -1.6540      1.00000
      6       2.2770      1.00920
      7       4.7203     -0.00000
      8       6.7241     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0267      0.00000
     12      12.3633      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3268      1.00000
      2      -9.0237      1.00000
      3      -6.9838      1.00000
      4      -4.2205      1.00000
      5      -0.9073      1.00000
      6       2.9817     -0.02456
      7       5.3354     -0.00000
      8       7.2775     -0.00000
      9       7.4464     -0.00000
     10       8.6220      0.00000
     11       9.4686      0.00000
     12      11.1683      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3268      1.00000
      2      -9.0237      1.00000
      3      -6.9838      1.00000
      4      -4.2205      1.00000
      5      -0.9073      1.00000
      6       2.9817     -0.02456
      7       5.3354     -0.00000
      8       7.2775     -0.00000
      9       7.4464     -0.00000
     10       8.6220      0.00000
     11       9.4686      0.00000
     12      11.1683      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3268      1.00000
      2      -9.0237      1.00000
      3      -6.9838      1.00000
      4      -4.2205      1.00000
      5      -0.9073      1.00000
      6       2.9817     -0.02456
      7       5.3354     -0.00000
      8       7.2775     -0.00000
      9       7.4464     -0.00000
     10       8.6220      0.00000
     11       9.4686      0.00000
     12      11.1683      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0841      1.00000
      2      -7.7790      1.00000
      3      -5.7302      1.00000
      4      -2.9575      1.00000
      5       0.3130      1.00000
      6       3.8539     -0.00000
      7       4.8034     -0.00000
      8       5.8533     -0.00000
      9       6.4581     -0.00000
     10       7.6443     -0.00000
     11       8.3836      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0841      1.00000
      2      -7.7790      1.00000
      3      -5.7302      1.00000
      4      -2.9575      1.00000
      5       0.3130      1.00000
      6       3.8539     -0.00000
      7       4.8034     -0.00000
      8       5.8533     -0.00000
      9       6.4581     -0.00000
     10       7.6443     -0.00000
     11       8.3836      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0841      1.00000
      2      -7.7790      1.00000
      3      -5.7302      1.00000
      4      -2.9575      1.00000
      5       0.3130      1.00000
      6       3.8539     -0.00000
      7       4.8034     -0.00000
      8       5.8533     -0.00000
      9       6.4581     -0.00000
     10       7.6443     -0.00000
     11       8.3836      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3389      1.00000
      2      -6.0319      1.00000
      3      -3.9752      1.00000
      4      -1.2469      1.00000
      5       0.8165      1.00000
      6       1.9919      1.00001
      7       2.5475      0.92139
      8       4.2811     -0.00000
      9       5.7593     -0.00000
     10       6.8262     -0.00000
     11       7.8889     -0.00000
     12       9.4563      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3389      1.00000
      2      -6.0319      1.00000
      3      -3.9752      1.00000
      4      -1.2469      1.00000
      5       0.8165      1.00000
      6       1.9919      1.00001
      7       2.5475      0.92139
      8       4.2811     -0.00000
      9       5.7593     -0.00000
     10       6.8262     -0.00000
     11       7.8889     -0.00000
     12       9.4568      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3389      1.00000
      2      -6.0319      1.00000
      3      -3.9752      1.00000
      4      -1.2469      1.00000
      5       0.8165      1.00000
      6       1.9919      1.00001
      7       2.5475      0.92139
      8       4.2811     -0.00000
      9       5.7593     -0.00000
     10       6.8262     -0.00000
     11       7.8889     -0.00000
     12       9.4618      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0851      1.00000
      2      -3.7867      1.00000
      3      -2.3400      1.00000
      4      -1.8278      1.00000
      5      -0.9855      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2824     -0.00000
     10       6.7574     -0.00000
     11       7.6638     -0.00000
     12       9.8401      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0851      1.00000
      2      -3.7867      1.00000
      3      -2.3400      1.00000
      4      -1.8278      1.00000
      5      -0.9855      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2824     -0.00000
     10       6.7574     -0.00000
     11       7.6638     -0.00000
     12       9.8401      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0851      1.00000
      2      -3.7867      1.00000
      3      -2.3400      1.00000
      4      -1.8278      1.00000
      5      -0.9855      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2824     -0.00000
     10       6.7574     -0.00000
     11       7.6638     -0.00000
     12       9.8401      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.2724      1.00000
      3      -7.2343      1.00000
      4      -4.4744      1.00000
      5      -1.1554      1.00000
      6       2.7530      0.17453
      7       5.1357     -0.00000
      8       7.1261     -0.00000
      9       7.2861     -0.00000
     10      10.4606      0.00000
     11      10.4829      0.00000
     12      11.1819      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.2724      1.00000
      3      -7.2343      1.00000
      4      -4.4744      1.00000
      5      -1.1554      1.00000
      6       2.7530      0.17453
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      8       7.1261     -0.00000
      9       7.2861     -0.00000
     10      10.4606      0.00000
     11      10.4829      0.00000
     12      11.2418      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.2724      1.00000
      3      -7.2343      1.00000
      4      -4.4744      1.00000
      5      -1.1554      1.00000
      6       2.7530      0.17453
      7       5.1357     -0.00000
      8       7.1261     -0.00000
      9       7.2861     -0.00000
     10      10.4606      0.00000
     11      10.4829      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
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      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1427      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
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      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1427      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
      6       3.6324     -0.00000
      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1427      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
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      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1427      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
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      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1427      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
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      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1427      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
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      7       4.1544     -0.00000
      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
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      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
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      5       1.2191      1.00000
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      8       5.1836     -0.00000
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     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
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      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
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      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
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     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
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      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
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      8       3.3968     -0.00000
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     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
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      8       3.3968     -0.00000
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     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
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      8       3.3968     -0.00000
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     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
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      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
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      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6158      1.00000
      2      -3.5512      1.00000
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      8       2.8740     -0.02795
      9       5.3703     -0.00000
     10       5.8567     -0.00000
     11       7.0015     -0.00000
     12       8.1162     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6158      1.00000
      2      -3.5512      1.00000
      3      -2.3616      1.00000
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      8       2.8740     -0.02795
      9       5.3703     -0.00000
     10       5.8567     -0.00000
     11       7.0015     -0.00000
     12       8.1162     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6158      1.00000
      2      -3.5512      1.00000
      3      -2.3616      1.00000
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      8       2.8740     -0.02795
      9       5.3703     -0.00000
     10       5.8567     -0.00000
     11       7.0015     -0.00000
     12       8.1162     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3380      1.00000
      2      -7.0319      1.00000
      3      -4.9792      1.00000
      4      -2.2071      1.00000
      5       1.0309      1.00000
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      8       5.6520     -0.00000
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     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0130     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3380      1.00000
      2      -7.0319      1.00000
      3      -4.9792      1.00000
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      5       1.0309      1.00000
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      8       5.6520     -0.00000
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     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0130     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3380      1.00000
      2      -7.0319      1.00000
      3      -4.9792      1.00000
      4      -2.2071      1.00000
      5       1.0309      1.00000
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      8       5.6520     -0.00000
      9       6.3954     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0130     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60218
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60218
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60218
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      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
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      6       2.6437      0.60218
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      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60218
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60218
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5905      1.00000
      2      -3.2934      1.00000
      3      -1.2740      1.00000
      4       0.6878      1.00000
      5       0.7793      1.00000
      6       1.3415      1.00000
      7       2.1605      1.00098
      8       2.5894      0.80608
      9       4.0080     -0.00000
     10       4.7283     -0.00000
     11       4.9232     -0.00000
     12       6.8421     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5905      1.00000
      2      -3.2934      1.00000
      3      -1.2740      1.00000
      4       0.6878      1.00000
      5       0.7793      1.00000
      6       1.3415      1.00000
      7       2.1605      1.00098
      8       2.5894      0.80608
      9       4.0080     -0.00000
     10       4.7283     -0.00000
     11       4.9232     -0.00000
     12       6.8421     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5905      1.00000
      2      -3.2934      1.00000
      3      -1.2740      1.00000
      4       0.6878      1.00000
      5       0.7793      1.00000
      6       1.3415      1.00000
      7       2.1605      1.00098
      8       2.5894      0.80608
      9       4.0080     -0.00000
     10       4.7283     -0.00000
     11       4.9232     -0.00000
     12       6.8422     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1337      1.00000
      2      -2.0562      1.00000
      3      -0.8803      1.00000
      4      -0.8379      1.00000
      5       0.5877      1.00000
      6       0.7603      1.00000
      7       1.6343      1.00000
      8       1.8609      1.00000
      9       3.9857     -0.00000
     10       4.3014     -0.00000
     11       4.6930     -0.00000
     12       6.7537     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1337      1.00000
      2      -2.0562      1.00000
      3      -0.8803      1.00000
      4      -0.8379      1.00000
      5       0.5877      1.00000
      6       0.7603      1.00000
      7       1.6343      1.00000
      8       1.8609      1.00000
      9       3.9857     -0.00000
     10       4.3014     -0.00000
     11       4.6930     -0.00000
     12       6.7537     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1337      1.00000
      2      -2.0562      1.00000
      3      -0.8803      1.00000
      4      -0.8379      1.00000
      5       0.5877      1.00000
      6       0.7603      1.00000
      7       1.6343      1.00000
      8       1.8609      1.00000
      9       3.9857     -0.00000
     10       4.3014     -0.00000
     11       4.6930     -0.00000
     12       6.7537     -0.00000
 Fermi energy:         2.6683949322

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3195      1.00000
      2     -10.0179      1.00000
      3      -7.9853      1.00000
      4      -5.2383      1.00000
      5      -1.9043      1.00000
      6       2.0306      1.00003
      7       4.5090     -0.00000
      8       6.5178     -0.00000
      9       6.7011     -0.00000
     10      10.8381      0.00000
     11      10.8462      0.00000
     12      15.5933      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0714      1.00000
      2      -9.7695      1.00000
      3      -7.7350      1.00000
      4      -4.9833      1.00000
      5      -1.6540      1.00000
      6       2.2770      1.00920
      7       4.7203     -0.00000
      8       6.7241     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0267      0.00000
     12      12.3633      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0714      1.00000
      2      -9.7695      1.00000
      3      -7.7350      1.00000
      4      -4.9833      1.00000
      5      -1.6540      1.00000
      6       2.2770      1.00920
      7       4.7203     -0.00000
      8       6.7241     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0267      0.00000
     12      12.3633      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0714      1.00000
      2      -9.7695      1.00000
      3      -7.7350      1.00000
      4      -4.9833      1.00000
      5      -1.6540      1.00000
      6       2.2770      1.00920
      7       4.7203     -0.00000
      8       6.7241     -0.00000
      9       6.9022     -0.00000
     10      10.9721      0.00000
     11      11.0267      0.00000
     12      12.3633      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3268      1.00000
      2      -9.0237      1.00000
      3      -6.9838      1.00000
      4      -4.2205      1.00000
      5      -0.9073      1.00000
      6       2.9817     -0.02456
      7       5.3354     -0.00000
      8       7.2775     -0.00000
      9       7.4464     -0.00000
     10       8.6220      0.00000
     11       9.4686      0.00000
     12      11.1683      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3268      1.00000
      2      -9.0237      1.00000
      3      -6.9838      1.00000
      4      -4.2205      1.00000
      5      -0.9073      1.00000
      6       2.9817     -0.02456
      7       5.3354     -0.00000
      8       7.2775     -0.00000
      9       7.4464     -0.00000
     10       8.6220      0.00000
     11       9.4686      0.00000
     12      11.1683      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3268      1.00000
      2      -9.0237      1.00000
      3      -6.9838      1.00000
      4      -4.2205      1.00000
      5      -0.9073      1.00000
      6       2.9817     -0.02456
      7       5.3354     -0.00000
      8       7.2775     -0.00000
      9       7.4464     -0.00000
     10       8.6220      0.00000
     11       9.4686      0.00000
     12      11.1683      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0841      1.00000
      2      -7.7790      1.00000
      3      -5.7302      1.00000
      4      -2.9575      1.00000
      5       0.3130      1.00000
      6       3.8539     -0.00000
      7       4.8034     -0.00000
      8       5.8533     -0.00000
      9       6.4581     -0.00000
     10       7.6443     -0.00000
     11       8.3836      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0841      1.00000
      2      -7.7790      1.00000
      3      -5.7302      1.00000
      4      -2.9575      1.00000
      5       0.3130      1.00000
      6       3.8539     -0.00000
      7       4.8034     -0.00000
      8       5.8533     -0.00000
      9       6.4581     -0.00000
     10       7.6443     -0.00000
     11       8.3836      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0841      1.00000
      2      -7.7790      1.00000
      3      -5.7302      1.00000
      4      -2.9575      1.00000
      5       0.3130      1.00000
      6       3.8539     -0.00000
      7       4.8034     -0.00000
      8       5.8533     -0.00000
      9       6.4581     -0.00000
     10       7.6443     -0.00000
     11       8.3836      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3389      1.00000
      2      -6.0319      1.00000
      3      -3.9752      1.00000
      4      -1.2469      1.00000
      5       0.8165      1.00000
      6       1.9919      1.00001
      7       2.5475      0.92139
      8       4.2811     -0.00000
      9       5.7593     -0.00000
     10       6.8262     -0.00000
     11       7.8889     -0.00000
     12       9.4547      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3389      1.00000
      2      -6.0319      1.00000
      3      -3.9752      1.00000
      4      -1.2469      1.00000
      5       0.8165      1.00000
      6       1.9919      1.00001
      7       2.5475      0.92139
      8       4.2811     -0.00000
      9       5.7593     -0.00000
     10       6.8262     -0.00000
     11       7.8889     -0.00000
     12       9.4563      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3389      1.00000
      2      -6.0319      1.00000
      3      -3.9752      1.00000
      4      -1.2469      1.00000
      5       0.8165      1.00000
      6       1.9919      1.00001
      7       2.5475      0.92139
      8       4.2811     -0.00000
      9       5.7593     -0.00000
     10       6.8262     -0.00000
     11       7.8889     -0.00000
     12       9.4549      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0851      1.00000
      2      -3.7867      1.00000
      3      -2.3400      1.00000
      4      -1.8278      1.00000
      5      -0.9855      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2824     -0.00000
     10       6.7574     -0.00000
     11       7.6638     -0.00000
     12       9.8401      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0851      1.00000
      2      -3.7867      1.00000
      3      -2.3400      1.00000
      4      -1.8278      1.00000
      5      -0.9855      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2824     -0.00000
     10       6.7574     -0.00000
     11       7.6638     -0.00000
     12       9.8401      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0851      1.00000
      2      -3.7867      1.00000
      3      -2.3400      1.00000
      4      -1.8278      1.00000
      5      -0.9855      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2824     -0.00000
     10       6.7574     -0.00000
     11       7.6638     -0.00000
     12       9.8401      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.2724      1.00000
      3      -7.2343      1.00000
      4      -4.4744      1.00000
      5      -1.1554      1.00000
      6       2.7530      0.17453
      7       5.1357     -0.00000
      8       7.1261     -0.00000
      9       7.2861     -0.00000
     10      10.4606      0.00000
     11      10.4829      0.00000
     12      11.1823      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.2724      1.00000
      3      -7.2343      1.00000
      4      -4.4744      1.00000
      5      -1.1554      1.00000
      6       2.7530      0.17453
      7       5.1357     -0.00000
      8       7.1261     -0.00000
      9       7.2861     -0.00000
     10      10.4606      0.00000
     11      10.4829      0.00000
     12      11.1820      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.2724      1.00000
      3      -7.2343      1.00000
      4      -4.4744      1.00000
      5      -1.1554      1.00000
      6       2.7530      0.17453
      7       5.1357     -0.00000
      8       7.1261     -0.00000
      9       7.2861     -0.00000
     10      10.4606      0.00000
     11      10.4829      0.00000
     12      11.1837      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
      6       3.6324     -0.00000
      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1429      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
      6       3.6324     -0.00000
      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
      6       3.6324     -0.00000
      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1430      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
      6       3.6324     -0.00000
      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1429      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
      6       3.6324     -0.00000
      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1429      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5817      1.00000
      2      -8.2774      1.00000
      3      -6.2321      1.00000
      4      -3.4613      1.00000
      5      -0.1681      1.00000
      6       3.6324     -0.00000
      7       5.8488     -0.00000
      8       6.7171     -0.00000
      9       7.7305     -0.00000
     10       7.9471     -0.00000
     11       8.2547      0.00000
     12       9.1429      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
      6       2.9057     -0.03525
      7       4.1544     -0.00000
      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
      6       2.9057     -0.03525
      7       4.1544     -0.00000
      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
      6       2.9057     -0.03525
      7       4.1544     -0.00000
      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
      6       2.9057     -0.03525
      7       4.1544     -0.00000
      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
      6       2.9057     -0.03525
      7       4.1544     -0.00000
      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0882      1.00000
      2      -6.7818      1.00000
      3      -4.7275      1.00000
      4      -1.9609      1.00000
      5       1.2191      1.00000
      6       2.9057     -0.03525
      7       4.1544     -0.00000
      8       5.1836     -0.00000
      9       6.0579     -0.00000
     10       7.2152     -0.00000
     11       7.8654     -0.00000
     12       8.4603      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
      5      -0.0475      1.00000
      6       1.0164      1.00000
      7       2.8382     -0.00185
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
      5      -0.0475      1.00000
      6       1.0164      1.00000
      7       2.8382     -0.00185
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
      5      -0.0475      1.00000
      6       1.0164      1.00000
      7       2.8382     -0.00185
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
      5      -0.0475      1.00000
      6       1.0164      1.00000
      7       2.8382     -0.00185
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
      5      -0.0475      1.00000
      6       1.0164      1.00000
      7       2.8382     -0.00185
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0890      1.00000
      2      -4.7837      1.00000
      3      -2.7357      1.00000
      4      -0.7121      1.00000
      5      -0.0475      1.00000
      6       1.0164      1.00000
      7       2.8382     -0.00185
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3530     -0.00000
     12       8.2794      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6158      1.00000
      2      -3.5512      1.00000
      3      -2.3616      1.00000
      4      -2.2737      1.00000
      5      -0.5631      1.00000
      6       0.2747      1.00000
      7       2.4900      1.00984
      8       2.8740     -0.02795
      9       5.3703     -0.00000
     10       5.8567     -0.00000
     11       7.0015     -0.00000
     12       8.1162     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6158      1.00000
      2      -3.5512      1.00000
      3      -2.3616      1.00000
      4      -2.2737      1.00000
      5      -0.5631      1.00000
      6       0.2747      1.00000
      7       2.4900      1.00984
      8       2.8740     -0.02795
      9       5.3703     -0.00000
     10       5.8567     -0.00000
     11       7.0015     -0.00000
     12       8.1162     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6158      1.00000
      2      -3.5512      1.00000
      3      -2.3616      1.00000
      4      -2.2737      1.00000
      5      -0.5631      1.00000
      6       0.2747      1.00000
      7       2.4900      1.00984
      8       2.8740     -0.02795
      9       5.3703     -0.00000
     10       5.8567     -0.00000
     11       7.0015     -0.00000
     12       8.1162     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3380      1.00000
      2      -7.0319      1.00000
      3      -4.9792      1.00000
      4      -2.2071      1.00000
      5       1.0309      1.00000
      6       4.3923     -0.00000
      7       5.1233     -0.00000
      8       5.6520     -0.00000
      9       6.3954     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0130     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3380      1.00000
      2      -7.0319      1.00000
      3      -4.9792      1.00000
      4      -2.2071      1.00000
      5       1.0309      1.00000
      6       4.3923     -0.00000
      7       5.1233     -0.00000
      8       5.6520     -0.00000
      9       6.3954     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0130     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3380      1.00000
      2      -7.0319      1.00000
      3      -4.9792      1.00000
      4      -2.2071      1.00000
      5       1.0309      1.00000
      6       4.3923     -0.00000
      7       5.1233     -0.00000
      8       5.6520     -0.00000
      9       6.3954     -0.00000
     10       6.5654     -0.00000
     11       7.1208     -0.00000
     12       8.0130     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60219
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60219
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60218
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60218
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60219
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.2852      1.00000
      3      -3.2302      1.00000
      4      -0.5228      1.00000
      5       1.5250      1.00000
      6       2.6437      0.60219
      7       3.2156     -0.00038
      8       4.2707     -0.00000
      9       4.8057     -0.00000
     10       5.5812     -0.00000
     11       6.6206     -0.00000
     12       7.3622     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3384      1.00000
      2      -3.0453      1.00000
      3      -1.6027      1.00000
      4      -1.1072      1.00000
      5      -0.2585      1.00000
      6       1.6171      1.00000
      7       2.1347      1.00053
      8       3.5733     -0.00000
      9       4.4645     -0.00000
     10       5.0813     -0.00000
     11       5.4918     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5905      1.00000
      2      -3.2934      1.00000
      3      -1.2740      1.00000
      4       0.6878      1.00000
      5       0.7793      1.00000
      6       1.3415      1.00000
      7       2.1605      1.00098
      8       2.5894      0.80608
      9       4.0080     -0.00000
     10       4.7283     -0.00000
     11       4.9232     -0.00000
     12       6.8421     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5905      1.00000
      2      -3.2934      1.00000
      3      -1.2740      1.00000
      4       0.6878      1.00000
      5       0.7793      1.00000
      6       1.3415      1.00000
      7       2.1605      1.00098
      8       2.5894      0.80608
      9       4.0080     -0.00000
     10       4.7283     -0.00000
     11       4.9232     -0.00000
     12       6.8421     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5905      1.00000
      2      -3.2934      1.00000
      3      -1.2740      1.00000
      4       0.6878      1.00000
      5       0.7793      1.00000
      6       1.3415      1.00000
      7       2.1605      1.00098
      8       2.5894      0.80608
      9       4.0080     -0.00000
     10       4.7283     -0.00000
     11       4.9232     -0.00000
     12       6.8421     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1337      1.00000
      2      -2.0562      1.00000
      3      -0.8803      1.00000
      4      -0.8379      1.00000
      5       0.5877      1.00000
      6       0.7603      1.00000
      7       1.6343      1.00000
      8       1.8609      1.00000
      9       3.9857     -0.00000
     10       4.3014     -0.00000
     11       4.6930     -0.00000
     12       6.7537     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1337      1.00000
      2      -2.0562      1.00000
      3      -0.8803      1.00000
      4      -0.8379      1.00000
      5       0.5877      1.00000
      6       0.7603      1.00000
      7       1.6343      1.00000
      8       1.8609      1.00000
      9       3.9857     -0.00000
     10       4.3014     -0.00000
     11       4.6930     -0.00000
     12       6.7537     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1337      1.00000
      2      -2.0562      1.00000
      3      -0.8803      1.00000
      4      -0.8379      1.00000
      5       0.5877      1.00000
      6       0.7603      1.00000
      7       1.6343      1.00000
      8       1.8609      1.00000
      9       3.9857     -0.00000
     10       4.3014     -0.00000
     11       4.6930     -0.00000
     12       6.7537     -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
117.900 -62.958   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.958  33.619  -0.000   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167   0.000   1.633   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.6427: real time     98.9976
    FORNL :  cpu time      0.1988: real time      0.2002
    FORCOR:  cpu time      1.1992: real time      1.2020
    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
 -----------------------------------------------------------------------------------------------
   -.872E-06 0.517E-06 0.155E+03   0.492E-13 0.272E-13 -.154E+03   0.113E-05 -.560E-06 -.901E+00
   -.442E-06 0.243E-06 0.509E+02   -.133E-12 -.793E-13 -.514E+02   0.372E-06 -.271E-06 0.457E+00
   -.274E-06 0.226E-06 -.510E+02   0.130E-12 0.758E-13 0.515E+02   0.286E-06 -.321E-06 -.447E+00
   -.163E-05 -.518E-07 -.155E+03   -.425E-13 -.243E-13 0.154E+03   0.184E-05 0.164E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.560E-05 -.288E-06 -.159E-01   0.416E-14 -.674E-15 0.284E-13   0.363E-05 -.988E-06 -.309E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.005626
      1.42873      0.82488      2.34379        -0.000001     -0.000000     -0.002118
      2.85746      1.64976      4.69626         0.000000      0.000000     -0.002034
      0.00000      0.00000      7.04230         0.000001      0.000001      0.009778
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.019172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92966817 eV

  energy  without entropy=      -10.92766750  energy(sigma->0) =      -10.92900128
 
 d Force = 0.1117447E-05[ 0.114E-05, 0.110E-05]  d Energy = 0.3786344E-05-0.267E-05
 d Force = 0.2372647E-01[ 0.237E-01, 0.237E-01]  d Ewald  = 0.2372647E-01-0.239E-11


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


    POTLOK:  cpu time      1.2005: real time      1.2033


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.503E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7139
 eigenvalue spectrum of G is  0.0359  7.3918


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


    WAVPRE:  cpu time      0.0036: real time      0.0508
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0320: real time      0.0321
    POTLOK:  cpu time      1.2013: real time      1.2041
    EDDIAG:  cpu time    134.8061: real time    135.3149
    CHARGE:  cpu time      0.1024: real time      0.1029
 writing wavefunctions
     LOOP+:  cpu time    917.8029: real time    921.5222


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


    POTLOK:  cpu time      0.4101: real time      0.4113
    SETDIJ:  cpu time      0.7899: real time      0.7916
    TRIAL :  cpu time    134.8987: real time    135.4037
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    136.2046: real time    136.8063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3934211E-03  (-0.1159765E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025529 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.55352604
  -exchange      EXHF   =        26.44532393
  -V(xc)+E(xc)   XCENC  =       -66.90814937
  PAW double counting   =     82825.91090497   -82745.14833375
  entropy T*S    EENTRO =        -0.00200679
  eigenvalues    EBANDS =       -34.52773671
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92927014 eV

  energy without entropy =      -10.92726335  energy(sigma->0) =      -10.92860121
  exchange ACFDT corr.  =        -0.00330195  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      0.7941: real time      0.7959
    TRIAL :  cpu time    135.2051: real time    135.7106
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    136.5118: real time    137.0208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3099177E-03  ( 0.2389318E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025528 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.54658552
  -exchange      EXHF   =        26.44527478
  -V(xc)+E(xc)   XCENC  =       -66.90816802
  PAW double counting   =     82825.98769363   -82745.22512782
  entropy T*S    EENTRO =        -0.00200806
  eigenvalues    EBANDS =       -34.53491339
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958006 eV

  energy without entropy =      -10.92757200  energy(sigma->0) =      -10.92891071
  exchange ACFDT corr.  =        -0.00330233  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4093
    SETDIJ:  cpu time      0.7924: real time      0.7939
    TRIAL :  cpu time    135.2109: real time    135.7174
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1026: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    136.5163: real time    137.0260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2706629E-04  (-0.3245351E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025529 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.54147849
  -exchange      EXHF   =        26.44523017
  -V(xc)+E(xc)   XCENC  =       -66.90818355
  PAW double counting   =     82826.09791561   -82745.33535394
  entropy T*S    EENTRO =        -0.00200851
  eigenvalues    EBANDS =       -34.53992781
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92955299 eV

  energy without entropy =      -10.92754448  energy(sigma->0) =      -10.92888349
  exchange ACFDT corr.  =        -0.00330318  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7942: real time      0.7959
    TRIAL :  cpu time    133.9265: real time    134.4142
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    135.2343: real time    135.7253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9916243E-04  ( 0.1346296E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025530 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.54094137
  -exchange      EXHF   =        26.44521325
  -V(xc)+E(xc)   XCENC  =       -66.90818893
  PAW double counting   =     82826.32786069   -82745.56531102
  entropy T*S    EENTRO =        -0.00200889
  eigenvalues    EBANDS =       -34.54052934
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965215 eV

  energy without entropy =      -10.92764327  energy(sigma->0) =      -10.92898252
  exchange ACFDT corr.  =        -0.00330337  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7927: real time      0.7942
    TRIAL :  cpu time    135.1636: real time    135.6643
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    136.4698: real time    136.9738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1636523E-04  (-0.8969380E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025531 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.54295382
  -exchange      EXHF   =        26.44521747
  -V(xc)+E(xc)   XCENC  =       -66.90818738
  PAW double counting   =     82826.50832255   -82745.74578179
  entropy T*S    EENTRO =        -0.00200906
  eigenvalues    EBANDS =       -34.53849700
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963579 eV

  energy without entropy =      -10.92762673  energy(sigma->0) =      -10.92896610
  exchange ACFDT corr.  =        -0.00330365  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4096
    SETDIJ:  cpu time      0.7930: real time      0.7946
    TRIAL :  cpu time    135.2258: real time    135.7289
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time    136.5312: real time    137.0375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3124518E-04  ( 0.4701935E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025531 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.54453270
  -exchange      EXHF   =        26.44522578
  -V(xc)+E(xc)   XCENC  =       -66.90818492
  PAW double counting   =     82826.64503484   -82745.88249830
  entropy T*S    EENTRO =        -0.00200921
  eigenvalues    EBANDS =       -34.53695574
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966703 eV

  energy without entropy =      -10.92765783  energy(sigma->0) =      -10.92899730
  exchange ACFDT corr.  =        -0.00330381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4093
    SETDIJ:  cpu time      0.7911: real time      0.7925
    TRIAL :  cpu time    134.5469: real time    135.0318
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    135.8510: real time    136.3389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6685838E-05  (-0.2468495E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025532 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.54468278
  -exchange      EXHF   =        26.44522884
  -V(xc)+E(xc)   XCENC  =       -66.90818371
  PAW double counting   =     82826.74242814   -82745.97989369
  entropy T*S    EENTRO =        -0.00200927
  eigenvalues    EBANDS =       -34.53680101
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966035 eV

  energy without entropy =      -10.92765107  energy(sigma->0) =      -10.92899059
  exchange ACFDT corr.  =        -0.00330392  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4078: real time      0.4091
    SETDIJ:  cpu time      0.7919: real time      0.7934
    TRIAL :  cpu time    135.2869: real time    135.7786
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    134.8373: real time    135.3410
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    271.4288: real time    272.4274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9733713E-05  ( 0.1324736E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025532 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.94481992
  -Hartree energ DENC   =      -501.54403055
  -exchange      EXHF   =        26.44522571
  -V(xc)+E(xc)   XCENC  =       -66.90818368
  PAW double counting   =     82826.83920793   -82746.07667521
  entropy T*S    EENTRO =        -0.00200942
  eigenvalues    EBANDS =       -34.53745978
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967008 eV

  energy without entropy =      -10.92766066  energy(sigma->0) =      -10.92900028
  exchange ACFDT corr.  =        -0.00330393  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0829


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3843       2 -70.4173       3 -70.4130       4 -70.3757
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7848     alpha+bet : -8.1680

 Fermi energy:         2.6683412813

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3189      1.00000
      2     -10.0175      1.00000
      3      -7.9851      1.00000
      4      -5.2383      1.00000
      5      -1.9042      1.00000
      6       2.0305      1.00003
      7       4.5088     -0.00000
      8       6.5176     -0.00000
      9       6.7010     -0.00000
     10      10.8379      0.00000
     11      10.8461      0.00000
     12      15.5935      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7690      1.00000
      3      -7.7348      1.00000
      4      -4.9832      1.00000
      5      -1.6539      1.00000
      6       2.2769      1.00917
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9020     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7690      1.00000
      3      -7.7348      1.00000
      4      -4.9832      1.00000
      5      -1.6539      1.00000
      6       2.2769      1.00917
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9020     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7690      1.00000
      3      -7.7348      1.00000
      4      -4.9832      1.00000
      5      -1.6539      1.00000
      6       2.2769      1.00917
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9020     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0233      1.00000
      3      -6.9836      1.00000
      4      -4.2205      1.00000
      5      -0.9072      1.00000
      6       2.9816     -0.02461
      7       5.3352     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4691      0.00000
     12      11.1685      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0233      1.00000
      3      -6.9836      1.00000
      4      -4.2205      1.00000
      5      -0.9072      1.00000
      6       2.9816     -0.02461
      7       5.3352     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4691      0.00000
     12      11.1685      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0233      1.00000
      3      -6.9836      1.00000
      4      -4.2205      1.00000
      5      -0.9072      1.00000
      6       2.9816     -0.02461
      7       5.3352     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4691      0.00000
     12      11.1685      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7786      1.00000
      3      -5.7300      1.00000
      4      -2.9574      1.00000
      5       0.3132      1.00000
      6       3.8540     -0.00000
      7       4.8038     -0.00000
      8       5.8537     -0.00000
      9       6.4579     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7786      1.00000
      3      -5.7300      1.00000
      4      -2.9574      1.00000
      5       0.3132      1.00000
      6       3.8540     -0.00000
      7       4.8038     -0.00000
      8       5.8537     -0.00000
      9       6.4579     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7786      1.00000
      3      -5.7300      1.00000
      4      -2.9574      1.00000
      5       0.3132      1.00000
      6       3.8540     -0.00000
      7       4.8038     -0.00000
      8       5.8537     -0.00000
      9       6.4579     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3383      1.00000
      2      -6.0314      1.00000
      3      -3.9749      1.00000
      4      -1.2468      1.00000
      5       0.8170      1.00000
      6       1.9921      1.00001
      7       2.5478      0.92126
      8       4.2813     -0.00000
      9       5.7593     -0.00000
     10       6.8263     -0.00000
     11       7.8886     -0.00000
     12       9.4559      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3383      1.00000
      2      -6.0314      1.00000
      3      -3.9749      1.00000
      4      -1.2468      1.00000
      5       0.8170      1.00000
      6       1.9921      1.00001
      7       2.5478      0.92126
      8       4.2813     -0.00000
      9       5.7593     -0.00000
     10       6.8263     -0.00000
     11       7.8886     -0.00000
     12       9.4563      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3383      1.00000
      2      -6.0314      1.00000
      3      -3.9749      1.00000
      4      -1.2468      1.00000
      5       0.8170      1.00000
      6       1.9921      1.00001
      7       2.5478      0.92126
      8       4.2813     -0.00000
      9       5.7593     -0.00000
     10       6.8263     -0.00000
     11       7.8886     -0.00000
     12       9.4602      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0845      1.00000
      2      -3.7862      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9851      1.00000
      6       0.9228      1.00000
      7       1.5135      1.00000
      8       3.8691     -0.00000
      9       4.2826     -0.00000
     10       6.7575     -0.00000
     11       7.6638     -0.00000
     12       9.8406      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0845      1.00000
      2      -3.7862      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9851      1.00000
      6       0.9228      1.00000
      7       1.5135      1.00000
      8       3.8691     -0.00000
      9       4.2826     -0.00000
     10       6.7575     -0.00000
     11       7.6638     -0.00000
     12       9.8406      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0845      1.00000
      2      -3.7862      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9851      1.00000
      6       0.9228      1.00000
      7       1.5135      1.00000
      8       3.8691     -0.00000
      9       4.2826     -0.00000
     10       6.7575     -0.00000
     11       7.6638     -0.00000
     12       9.8406      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5745      1.00000
      2      -9.2719      1.00000
      3      -7.2341      1.00000
      4      -4.4744      1.00000
      5      -1.1553      1.00000
      6       2.7529      0.17522
      7       5.1355     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4610      0.00000
     11      10.4835      0.00000
     12      11.1820      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5745      1.00000
      2      -9.2719      1.00000
      3      -7.2341      1.00000
      4      -4.4744      1.00000
      5      -1.1553      1.00000
      6       2.7529      0.17522
      7       5.1355     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4610      0.00000
     11      10.4835      0.00000
     12      11.2404      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5745      1.00000
      2      -9.2719      1.00000
      3      -7.2341      1.00000
      4      -4.4744      1.00000
      5      -1.1553      1.00000
      6       2.7529      0.17522
      7       5.1355     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4610      0.00000
     11      10.4835      0.00000
     12      11.1843      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6152      1.00000
      2      -3.5507      1.00000
      3      -2.3610      1.00000
      4      -2.2733      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4900      1.00991
      8       2.8742     -0.02789
      9       5.3705     -0.00000
     10       5.8568     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6152      1.00000
      2      -3.5507      1.00000
      3      -2.3610      1.00000
      4      -2.2733      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4900      1.00991
      8       2.8742     -0.02789
      9       5.3705     -0.00000
     10       5.8568     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6152      1.00000
      2      -3.5507      1.00000
      3      -2.3610      1.00000
      4      -2.2733      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4900      1.00991
      8       2.8742     -0.02789
      9       5.3705     -0.00000
     10       5.8568     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3374      1.00000
      2      -7.0315      1.00000
      3      -4.9790      1.00000
      4      -2.2070      1.00000
      5       1.0311      1.00000
      6       4.3925     -0.00000
      7       5.1238     -0.00000
      8       5.6523     -0.00000
      9       6.3958     -0.00000
     10       6.5659     -0.00000
     11       7.1206     -0.00000
     12       8.0133     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3374      1.00000
      2      -7.0315      1.00000
      3      -4.9790      1.00000
      4      -2.2070      1.00000
      5       1.0311      1.00000
      6       4.3925     -0.00000
      7       5.1238     -0.00000
      8       5.6523     -0.00000
      9       6.3958     -0.00000
     10       6.5659     -0.00000
     11       7.1206     -0.00000
     12       8.0133     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3374      1.00000
      2      -7.0315      1.00000
      3      -4.9790      1.00000
      4      -2.2070      1.00000
      5       1.0311      1.00000
      6       4.3925     -0.00000
      7       5.1238     -0.00000
      8       5.6523     -0.00000
      9       6.3958     -0.00000
     10       6.5659     -0.00000
     11       7.1206     -0.00000
     12       8.0133     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2929      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7799      1.00000
      6       1.3419      1.00000
      7       2.1609      1.00098
      8       2.5897      0.80592
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9235     -0.00000
     12       6.8421     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2929      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7799      1.00000
      6       1.3419      1.00000
      7       2.1609      1.00098
      8       2.5897      0.80592
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9235     -0.00000
     12       6.8421     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2929      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7799      1.00000
      6       1.3419      1.00000
      7       2.1609      1.00098
      8       2.5897      0.80592
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9235     -0.00000
     12       6.8422     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8798      1.00000
      4      -0.8374      1.00000
      5       0.5883      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8612      1.00000
      9       3.9859     -0.00000
     10       4.3014     -0.00000
     11       4.6932     -0.00000
     12       6.7538     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8798      1.00000
      4      -0.8374      1.00000
      5       0.5883      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8612      1.00000
      9       3.9859     -0.00000
     10       4.3014     -0.00000
     11       4.6932     -0.00000
     12       6.7538     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8798      1.00000
      4      -0.8374      1.00000
      5       0.5883      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8612      1.00000
      9       3.9859     -0.00000
     10       4.3014     -0.00000
     11       4.6932     -0.00000
     12       6.7538     -0.00000
 Fermi energy:         2.6683412813

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3189      1.00000
      2     -10.0175      1.00000
      3      -7.9851      1.00000
      4      -5.2383      1.00000
      5      -1.9042      1.00000
      6       2.0305      1.00003
      7       4.5088     -0.00000
      8       6.5176     -0.00000
      9       6.7010     -0.00000
     10      10.8379      0.00000
     11      10.8461      0.00000
     12      15.5932      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7690      1.00000
      3      -7.7348      1.00000
      4      -4.9832      1.00000
      5      -1.6539      1.00000
      6       2.2769      1.00917
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9020     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7690      1.00000
      3      -7.7348      1.00000
      4      -4.9832      1.00000
      5      -1.6539      1.00000
      6       2.2769      1.00917
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9020     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7690      1.00000
      3      -7.7348      1.00000
      4      -4.9832      1.00000
      5      -1.6539      1.00000
      6       2.2769      1.00917
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9020     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0233      1.00000
      3      -6.9836      1.00000
      4      -4.2205      1.00000
      5      -0.9072      1.00000
      6       2.9816     -0.02461
      7       5.3352     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4691      0.00000
     12      11.1685      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0233      1.00000
      3      -6.9836      1.00000
      4      -4.2205      1.00000
      5      -0.9072      1.00000
      6       2.9816     -0.02461
      7       5.3352     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4691      0.00000
     12      11.1685      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0233      1.00000
      3      -6.9836      1.00000
      4      -4.2205      1.00000
      5      -0.9072      1.00000
      6       2.9816     -0.02461
      7       5.3352     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4691      0.00000
     12      11.1685      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7786      1.00000
      3      -5.7300      1.00000
      4      -2.9574      1.00000
      5       0.3132      1.00000
      6       3.8540     -0.00000
      7       4.8038     -0.00000
      8       5.8537     -0.00000
      9       6.4579     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7786      1.00000
      3      -5.7300      1.00000
      4      -2.9574      1.00000
      5       0.3132      1.00000
      6       3.8540     -0.00000
      7       4.8038     -0.00000
      8       5.8537     -0.00000
      9       6.4579     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7786      1.00000
      3      -5.7300      1.00000
      4      -2.9574      1.00000
      5       0.3132      1.00000
      6       3.8540     -0.00000
      7       4.8038     -0.00000
      8       5.8537     -0.00000
      9       6.4579     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3383      1.00000
      2      -6.0314      1.00000
      3      -3.9749      1.00000
      4      -1.2468      1.00000
      5       0.8170      1.00000
      6       1.9921      1.00001
      7       2.5478      0.92126
      8       4.2813     -0.00000
      9       5.7593     -0.00000
     10       6.8263     -0.00000
     11       7.8886     -0.00000
     12       9.4547      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3383      1.00000
      2      -6.0314      1.00000
      3      -3.9749      1.00000
      4      -1.2468      1.00000
      5       0.8170      1.00000
      6       1.9921      1.00001
      7       2.5478      0.92126
      8       4.2813     -0.00000
      9       5.7593     -0.00000
     10       6.8263     -0.00000
     11       7.8886     -0.00000
     12       9.4559      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3383      1.00000
      2      -6.0314      1.00000
      3      -3.9749      1.00000
      4      -1.2468      1.00000
      5       0.8170      1.00000
      6       1.9921      1.00001
      7       2.5478      0.92126
      8       4.2813     -0.00000
      9       5.7593     -0.00000
     10       6.8263     -0.00000
     11       7.8886     -0.00000
     12       9.4548      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0845      1.00000
      2      -3.7862      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9851      1.00000
      6       0.9228      1.00000
      7       1.5135      1.00000
      8       3.8691     -0.00000
      9       4.2826     -0.00000
     10       6.7575     -0.00000
     11       7.6638     -0.00000
     12       9.8406      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0845      1.00000
      2      -3.7862      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9851      1.00000
      6       0.9228      1.00000
      7       1.5135      1.00000
      8       3.8691     -0.00000
      9       4.2826     -0.00000
     10       6.7575     -0.00000
     11       7.6638     -0.00000
     12       9.8406      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0845      1.00000
      2      -3.7862      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9851      1.00000
      6       0.9228      1.00000
      7       1.5135      1.00000
      8       3.8691     -0.00000
      9       4.2826     -0.00000
     10       6.7575     -0.00000
     11       7.6638     -0.00000
     12       9.8406      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5745      1.00000
      2      -9.2719      1.00000
      3      -7.2341      1.00000
      4      -4.4744      1.00000
      5      -1.1553      1.00000
      6       2.7529      0.17522
      7       5.1355     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4610      0.00000
     11      10.4835      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5745      1.00000
      2      -9.2719      1.00000
      3      -7.2341      1.00000
      4      -4.4744      1.00000
      5      -1.1553      1.00000
      6       2.7529      0.17522
      7       5.1355     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4610      0.00000
     11      10.4835      0.00000
     12      11.1821      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5745      1.00000
      2      -9.2719      1.00000
      3      -7.2341      1.00000
      4      -4.4744      1.00000
      5      -1.1553      1.00000
      6       2.7529      0.17522
      7       5.1355     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4610      0.00000
     11      10.4835      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1432      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1434      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1433      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1432      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1432      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5811      1.00000
      2      -8.2769      1.00000
      3      -6.2319      1.00000
      4      -3.4612      1.00000
      5      -0.1680      1.00000
      6       3.6324     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7308     -0.00000
     10       7.9470     -0.00000
     11       8.2546      0.00000
     12       9.1433      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.7814      1.00000
      3      -4.7273      1.00000
      4      -1.9608      1.00000
      5       1.2193      1.00000
      6       2.9063     -0.03526
      7       4.1548     -0.00000
      8       5.1836     -0.00000
      9       6.0581     -0.00000
     10       7.2151     -0.00000
     11       7.8657     -0.00000
     12       8.4605      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7832      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0167      1.00000
      7       2.8384     -0.00185
      8       3.3969     -0.00000
      9       5.3855     -0.00000
     10       6.6572     -0.00000
     11       7.3534     -0.00000
     12       8.2795      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6152      1.00000
      2      -3.5507      1.00000
      3      -2.3610      1.00000
      4      -2.2733      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4900      1.00991
      8       2.8742     -0.02789
      9       5.3705     -0.00000
     10       5.8568     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6152      1.00000
      2      -3.5507      1.00000
      3      -2.3610      1.00000
      4      -2.2733      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4900      1.00991
      8       2.8742     -0.02789
      9       5.3705     -0.00000
     10       5.8568     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6152      1.00000
      2      -3.5507      1.00000
      3      -2.3610      1.00000
      4      -2.2733      1.00000
      5      -0.5629      1.00000
      6       0.2749      1.00000
      7       2.4900      1.00991
      8       2.8742     -0.02789
      9       5.3705     -0.00000
     10       5.8568     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3374      1.00000
      2      -7.0315      1.00000
      3      -4.9790      1.00000
      4      -2.2070      1.00000
      5       1.0311      1.00000
      6       4.3925     -0.00000
      7       5.1238     -0.00000
      8       5.6523     -0.00000
      9       6.3958     -0.00000
     10       6.5659     -0.00000
     11       7.1206     -0.00000
     12       8.0133     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3374      1.00000
      2      -7.0315      1.00000
      3      -4.9790      1.00000
      4      -2.2070      1.00000
      5       1.0311      1.00000
      6       4.3925     -0.00000
      7       5.1238     -0.00000
      8       5.6523     -0.00000
      9       6.3958     -0.00000
     10       6.5659     -0.00000
     11       7.1206     -0.00000
     12       8.0133     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3374      1.00000
      2      -7.0315      1.00000
      3      -4.9790      1.00000
      4      -2.2070      1.00000
      5       1.0311      1.00000
      6       4.3925     -0.00000
      7       5.1238     -0.00000
      8       5.6523     -0.00000
      9       6.3958     -0.00000
     10       6.5659     -0.00000
     11       7.1206     -0.00000
     12       8.0133     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5909      1.00000
      2      -5.2847      1.00000
      3      -3.2300      1.00000
      4      -0.5227      1.00000
      5       1.5256      1.00000
      6       2.6440      0.60197
      7       3.2160     -0.00037
      8       4.2712     -0.00000
      9       4.8060     -0.00000
     10       5.5815     -0.00000
     11       6.6206     -0.00000
     12       7.3623     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3378      1.00000
      2      -3.0448      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2581      1.00000
      6       1.6172      1.00000
      7       2.1349      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4921     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2929      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7799      1.00000
      6       1.3419      1.00000
      7       2.1609      1.00098
      8       2.5897      0.80592
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9235     -0.00000
     12       6.8422     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2929      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7799      1.00000
      6       1.3419      1.00000
      7       2.1609      1.00098
      8       2.5897      0.80592
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9235     -0.00000
     12       6.8421     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2929      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7799      1.00000
      6       1.3419      1.00000
      7       2.1609      1.00098
      8       2.5897      0.80592
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9235     -0.00000
     12       6.8421     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8798      1.00000
      4      -0.8374      1.00000
      5       0.5883      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8612      1.00000
      9       3.9859     -0.00000
     10       4.3014     -0.00000
     11       4.6932     -0.00000
     12       6.7538     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8798      1.00000
      4      -0.8374      1.00000
      5       0.5883      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8612      1.00000
      9       3.9859     -0.00000
     10       4.3014     -0.00000
     11       4.6932     -0.00000
     12       6.7538     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8798      1.00000
      4      -0.8374      1.00000
      5       0.5883      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8612      1.00000
      9       3.9859     -0.00000
     10       4.3014     -0.00000
     11       4.6932     -0.00000
     12       6.7538     -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
117.898 -62.956   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.956  33.619  -0.000   0.166   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.166   0.000   1.633   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.5442: real time     98.8975
    FORNL :  cpu time      0.1976: real time      0.1992
    FORCOR:  cpu time      1.2037: real time      1.2063
    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
 -----------------------------------------------------------------------------------------------
   -.280E-05 0.463E-06 0.155E+03   0.501E-13 0.261E-13 -.154E+03   0.323E-05 -.583E-06 -.902E+00
   -.345E-06 -.260E-06 0.510E+02   -.138E-12 -.716E-13 -.514E+02   0.659E-06 0.309E-06 0.457E+00
   -.400E-06 -.329E-06 -.510E+02   0.136E-12 0.708E-13 0.515E+02   0.498E-06 0.206E-06 -.447E+00
   -.369E-05 0.203E-06 -.155E+03   -.433E-13 -.260E-13 0.154E+03   0.429E-05 -.212E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.873E-05 -.526E-06 0.296E-01   0.416E-14 -.674E-15 0.568E-13   0.868E-05 -.279E-06 -.378E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.016206
      1.42873      0.82488      2.34386        -0.000001     -0.000000      0.007941
      2.85746      1.64976      4.69634         0.000000      0.000000      0.009156
      0.00000      0.00000      7.04244         0.000001      0.000001     -0.000891
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.025678


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92967008 eV

  energy  without entropy=      -10.92766066  energy(sigma->0) =      -10.92900028
 
 d Force = 0.1085364E-05[ 0.110E-05, 0.107E-05]  d Energy = 0.1915708E-05-0.830E-06
 d Force = 0.2232518E-01[ 0.223E-01, 0.223E-01]  d Ewald  = 0.2232518E-01 0.313E-11


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


    POTLOK:  cpu time      1.2023: real time      1.2050


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.712E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0019
 eigenvalue spectrum of G is  0.0019


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


    WAVPRE:  cpu time      0.0037: real time      0.0439
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0313: real time      0.0314
    POTLOK:  cpu time      1.2014: real time      1.2041
    EDDIAG:  cpu time    134.4012: real time    134.8978
    CHARGE:  cpu time      0.1030: real time      0.1035
 writing wavefunctions
     LOOP+:  cpu time   1462.0911: real time   1467.7933


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


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7934: real time      0.7948
    TRIAL :  cpu time    134.9775: real time    135.4752
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.2878: real time    136.8582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7670642E-03  (-0.2255137E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025541 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.53102531
  -exchange      EXHF   =        26.44509996
  -V(xc)+E(xc)   XCENC  =       -66.90822007
  PAW double counting   =     82825.93210143   -82745.16950717
  entropy T*S    EENTRO =        -0.00201966
  eigenvalues    EBANDS =       -34.52271564
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92889328 eV

  energy without entropy =      -10.92687362  energy(sigma->0) =      -10.92822006
  exchange ACFDT corr.  =        -0.00331172  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4106
    SETDIJ:  cpu time      0.7921: real time      0.7935
    TRIAL :  cpu time    135.3795: real time    135.8837
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.6865: real time    137.1938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6045115E-03  ( 0.4800183E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025539 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.52038161
  -exchange      EXHF   =        26.44503011
  -V(xc)+E(xc)   XCENC  =       -66.90824400
  PAW double counting   =     82826.30164244   -82745.53906459
  entropy T*S    EENTRO =        -0.00202089
  eigenvalues    EBANDS =       -34.53385447
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92949780 eV

  energy without entropy =      -10.92747690  energy(sigma->0) =      -10.92882417
  exchange ACFDT corr.  =        -0.00331043  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4111
    SETDIJ:  cpu time      0.7924: real time      0.7939
    TRIAL :  cpu time    134.3017: real time    134.8021
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    135.6090: real time    136.1126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5469960E-04  (-0.6314188E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025539 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51324012
  -exchange      EXHF   =        26.44497498
  -V(xc)+E(xc)   XCENC  =       -66.90826301
  PAW double counting   =     82826.38048671   -82745.61790799
  entropy T*S    EENTRO =        -0.00202137
  eigenvalues    EBANDS =       -34.54086677
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92944310 eV

  energy without entropy =      -10.92742173  energy(sigma->0) =      -10.92876931
  exchange ACFDT corr.  =        -0.00331123  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7926: real time      0.7941
    TRIAL :  cpu time    134.1679: real time    134.6717
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    135.4743: real time    135.9813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940018E-03  ( 0.2703978E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025540 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51307105
  -exchange      EXHF   =        26.44496127
  -V(xc)+E(xc)   XCENC  =       -66.90826936
  PAW double counting   =     82826.57480178   -82745.81224243
  entropy T*S    EENTRO =        -0.00202153
  eigenvalues    EBANDS =       -34.54118992
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963710 eV

  energy without entropy =      -10.92761557  energy(sigma->0) =      -10.92896325
  exchange ACFDT corr.  =        -0.00331170  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4099
    SETDIJ:  cpu time      0.7915: real time      0.7930
    TRIAL :  cpu time    135.1997: real time    135.6959
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1021: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time    136.5042: real time    137.0036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3295493E-04  (-0.1745456E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025541 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51616769
  -exchange      EXHF   =        26.44497163
  -V(xc)+E(xc)   XCENC  =       -66.90826571
  PAW double counting   =     82826.72259698   -82745.96004573
  entropy T*S    EENTRO =        -0.00202113
  eigenvalues    EBANDS =       -34.53806608
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92960414 eV

  energy without entropy =      -10.92758301  energy(sigma->0) =      -10.92893043
  exchange ACFDT corr.  =        -0.00331188  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4098
    SETDIJ:  cpu time      0.7939: real time      0.7954
    TRIAL :  cpu time    135.4767: real time    136.0029
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    136.7839: real time    137.3132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6105965E-04  ( 0.9247342E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025542 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51831256
  -exchange      EXHF   =        26.44498354
  -V(xc)+E(xc)   XCENC  =       -66.90826173
  PAW double counting   =     82826.85736619   -82746.09481405
  entropy T*S    EENTRO =        -0.00202103
  eigenvalues    EBANDS =       -34.53599945
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966520 eV

  energy without entropy =      -10.92764417  energy(sigma->0) =      -10.92899152
  exchange ACFDT corr.  =        -0.00331148  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7916: real time      0.7931
    TRIAL :  cpu time    134.5457: real time    135.0730
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    135.8511: real time    136.3816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1321211E-04  (-0.4795587E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025542 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51855038
  -exchange      EXHF   =        26.44498857
  -V(xc)+E(xc)   XCENC  =       -66.90825961
  PAW double counting   =     82826.94453942   -82746.18199226
  entropy T*S    EENTRO =        -0.00202104
  eigenvalues    EBANDS =       -34.53575068
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965199 eV

  energy without entropy =      -10.92763096  energy(sigma->0) =      -10.92897831
  exchange ACFDT corr.  =        -0.00331141  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7927: real time      0.7942
    TRIAL :  cpu time    135.0990: real time    135.6337
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time    136.4049: real time    136.9428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889297E-04  ( 0.2597685E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025542 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51771724
  -exchange      EXHF   =        26.44498794
  -V(xc)+E(xc)   XCENC  =       -66.90825995
  PAW double counting   =     82827.02060741   -82746.25806031
  entropy T*S    EENTRO =        -0.00202112
  eigenvalues    EBANDS =       -34.53660168
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967088 eV

  energy without entropy =      -10.92764977  energy(sigma->0) =      -10.92899718
  exchange ACFDT corr.  =        -0.00331144  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4113
    SETDIJ:  cpu time      0.7909: real time      0.7924
    TRIAL :  cpu time    134.0337: real time    134.5270
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    135.3393: real time    135.8358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4654909E-05  (-0.1282358E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025542 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51703779
  -exchange      EXHF   =        26.44498616
  -V(xc)+E(xc)   XCENC  =       -66.90826037
  PAW double counting   =     82827.08944417   -82746.32689672
  entropy T*S    EENTRO =        -0.00202117
  eigenvalues    EBANDS =       -34.53727456
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966623 eV

  energy without entropy =      -10.92764506  energy(sigma->0) =      -10.92899251
  exchange ACFDT corr.  =        -0.00331149  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4096
    SETDIJ:  cpu time      0.7927: real time      0.7944
    TRIAL :  cpu time    134.9269: real time    135.4270
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    133.7645: real time    134.2656
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    269.9971: real time    271.0017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5581627E-05  ( 0.5524919E-06)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025542 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.91796083
  -Hartree energ DENC   =      -501.51699223
  -exchange      EXHF   =        26.44498621
  -V(xc)+E(xc)   XCENC  =       -66.90826046
  PAW double counting   =     82827.17178242   -82746.40923904
  entropy T*S    EENTRO =        -0.00202127
  eigenvalues    EBANDS =       -34.53732103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967181 eV

  energy without entropy =      -10.92765054  energy(sigma->0) =      -10.92899805
  exchange ACFDT corr.  =        -0.00331149  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0938


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3817       2 -70.4167       3 -70.4139       4 -70.3784
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7848     alpha+bet : -8.1680

 Fermi energy:         2.6683441498

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3189      1.00000
      2     -10.0173      1.00000
      3      -7.9852      1.00000
      4      -5.2384      1.00000
      5      -1.9043      1.00000
      6       2.0302      1.00003
      7       4.5087     -0.00000
      8       6.5176     -0.00000
      9       6.7009     -0.00000
     10      10.8378      0.00000
     11      10.8462      0.00000
     12      15.5935      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7689      1.00000
      3      -7.7349      1.00000
      4      -4.9834      1.00000
      5      -1.6540      1.00000
      6       2.2766      1.00912
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9019     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7689      1.00000
      3      -7.7349      1.00000
      4      -4.9834      1.00000
      5      -1.6540      1.00000
      6       2.2766      1.00912
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9019     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7689      1.00000
      3      -7.7349      1.00000
      4      -4.9834      1.00000
      5      -1.6540      1.00000
      6       2.2766      1.00912
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9019     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0231      1.00000
      3      -6.9836      1.00000
      4      -4.2206      1.00000
      5      -0.9073      1.00000
      6       2.9814     -0.02467
      7       5.3351     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4692      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0231      1.00000
      3      -6.9836      1.00000
      4      -4.2206      1.00000
      5      -0.9073      1.00000
      6       2.9814     -0.02467
      7       5.3351     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4692      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0231      1.00000
      3      -6.9836      1.00000
      4      -4.2206      1.00000
      5      -0.9073      1.00000
      6       2.9814     -0.02467
      7       5.3351     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4692      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7784      1.00000
      3      -5.7300      1.00000
      4      -2.9575      1.00000
      5       0.3131      1.00000
      6       3.8539     -0.00000
      7       4.8037     -0.00000
      8       5.8538     -0.00000
      9       6.4578     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7784      1.00000
      3      -5.7300      1.00000
      4      -2.9575      1.00000
      5       0.3131      1.00000
      6       3.8539     -0.00000
      7       4.8037     -0.00000
      8       5.8538     -0.00000
      9       6.4578     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7784      1.00000
      3      -5.7300      1.00000
      4      -2.9575      1.00000
      5       0.3131      1.00000
      6       3.8539     -0.00000
      7       4.8037     -0.00000
      8       5.8538     -0.00000
      9       6.4578     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3382      1.00000
      2      -6.0313      1.00000
      3      -3.9750      1.00000
      4      -1.2470      1.00000
      5       0.8171      1.00000
      6       1.9922      1.00001
      7       2.5478      0.92107
      8       4.2812     -0.00000
      9       5.7591     -0.00000
     10       6.8261     -0.00000
     11       7.8886     -0.00000
     12       9.4555      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3382      1.00000
      2      -6.0313      1.00000
      3      -3.9750      1.00000
      4      -1.2470      1.00000
      5       0.8171      1.00000
      6       1.9922      1.00001
      7       2.5478      0.92108
      8       4.2812     -0.00000
      9       5.7591     -0.00000
     10       6.8261     -0.00000
     11       7.8886     -0.00000
     12       9.4557      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3382      1.00000
      2      -6.0313      1.00000
      3      -3.9750      1.00000
      4      -1.2470      1.00000
      5       0.8171      1.00000
      6       1.9922      1.00001
      7       2.5478      0.92108
      8       4.2812     -0.00000
      9       5.7591     -0.00000
     10       6.8261     -0.00000
     11       7.8886     -0.00000
     12       9.4585      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0844      1.00000
      2      -3.7861      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9850      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2825     -0.00000
     10       6.7574     -0.00000
     11       7.6636     -0.00000
     12       9.8407      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0844      1.00000
      2      -3.7861      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9850      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2825     -0.00000
     10       6.7574     -0.00000
     11       7.6636     -0.00000
     12       9.8407      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0844      1.00000
      2      -3.7861      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9850      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2825     -0.00000
     10       6.7574     -0.00000
     11       7.6636     -0.00000
     12       9.8407      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5744      1.00000
      2      -9.2718      1.00000
      3      -7.2341      1.00000
      4      -4.4745      1.00000
      5      -1.1554      1.00000
      6       2.7526      0.17608
      7       5.1354     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4611      0.00000
     11      10.4835      0.00000
     12      11.1820      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5744      1.00000
      2      -9.2718      1.00000
      3      -7.2341      1.00000
      4      -4.4745      1.00000
      5      -1.1554      1.00000
      6       2.7526      0.17609
      7       5.1354     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4611      0.00000
     11      10.4836      0.00000
     12      11.2398      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5744      1.00000
      2      -9.2718      1.00000
      3      -7.2341      1.00000
      4      -4.4745      1.00000
      5      -1.1554      1.00000
      6       2.7526      0.17608
      7       5.1354     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4611      0.00000
     11      10.4835      0.00000
     12      11.1841      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1431      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5506      1.00000
      3      -2.3609      1.00000
      4      -2.2731      1.00000
      5      -0.5629      1.00000
      6       0.2748      1.00000
      7       2.4899      1.01002
      8       2.8740     -0.02782
      9       5.3705     -0.00000
     10       5.8567     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5506      1.00000
      3      -2.3609      1.00000
      4      -2.2731      1.00000
      5      -0.5629      1.00000
      6       0.2748      1.00000
      7       2.4899      1.01002
      8       2.8740     -0.02782
      9       5.3705     -0.00000
     10       5.8567     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5506      1.00000
      3      -2.3609      1.00000
      4      -2.2731      1.00000
      5      -0.5629      1.00000
      6       0.2748      1.00000
      7       2.4899      1.01002
      8       2.8740     -0.02782
      9       5.3705     -0.00000
     10       5.8567     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3373      1.00000
      2      -7.0314      1.00000
      3      -4.9790      1.00000
      4      -2.2072      1.00000
      5       1.0310      1.00000
      6       4.3924     -0.00000
      7       5.1239     -0.00000
      8       5.6523     -0.00000
      9       6.3959     -0.00000
     10       6.5660     -0.00000
     11       7.1206     -0.00000
     12       8.0132     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3373      1.00000
      2      -7.0314      1.00000
      3      -4.9790      1.00000
      4      -2.2072      1.00000
      5       1.0310      1.00000
      6       4.3924     -0.00000
      7       5.1239     -0.00000
      8       5.6523     -0.00000
      9       6.3959     -0.00000
     10       6.5660     -0.00000
     11       7.1206     -0.00000
     12       8.0132     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3373      1.00000
      2      -7.0314      1.00000
      3      -4.9790      1.00000
      4      -2.2072      1.00000
      5       1.0310      1.00000
      6       4.3924     -0.00000
      7       5.1239     -0.00000
      8       5.6523     -0.00000
      9       6.3959     -0.00000
     10       6.5660     -0.00000
     11       7.1206     -0.00000
     12       8.0132     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2927      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7800      1.00000
      6       1.3419      1.00000
      7       2.1611      1.00098
      8       2.5898      0.80566
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9233     -0.00000
     12       6.8420     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2927      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7800      1.00000
      6       1.3419      1.00000
      7       2.1611      1.00098
      8       2.5898      0.80566
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9233     -0.00000
     12       6.8420     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2927      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7800      1.00000
      6       1.3419      1.00000
      7       2.1611      1.00098
      8       2.5898      0.80566
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9233     -0.00000
     12       6.8421     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8796      1.00000
      4      -0.8373      1.00000
      5       0.5884      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8613      1.00000
      9       3.9858     -0.00000
     10       4.3013     -0.00000
     11       4.6931     -0.00000
     12       6.7537     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8796      1.00000
      4      -0.8373      1.00000
      5       0.5884      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8613      1.00000
      9       3.9858     -0.00000
     10       4.3013     -0.00000
     11       4.6931     -0.00000
     12       6.7537     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8796      1.00000
      4      -0.8373      1.00000
      5       0.5884      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8613      1.00000
      9       3.9858     -0.00000
     10       4.3013     -0.00000
     11       4.6931     -0.00000
     12       6.7537     -0.00000
 Fermi energy:         2.6683441498

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3189      1.00000
      2     -10.0173      1.00000
      3      -7.9852      1.00000
      4      -5.2384      1.00000
      5      -1.9043      1.00000
      6       2.0302      1.00003
      7       4.5087     -0.00000
      8       6.5176     -0.00000
      9       6.7009     -0.00000
     10      10.8378      0.00000
     11      10.8462      0.00000
     12      15.5933      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7689      1.00000
      3      -7.7349      1.00000
      4      -4.9834      1.00000
      5      -1.6540      1.00000
      6       2.2766      1.00912
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9019     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7689      1.00000
      3      -7.7349      1.00000
      4      -4.9834      1.00000
      5      -1.6540      1.00000
      6       2.2766      1.00912
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9019     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0708      1.00000
      2      -9.7689      1.00000
      3      -7.7349      1.00000
      4      -4.9834      1.00000
      5      -1.6540      1.00000
      6       2.2766      1.00912
      7       4.7200     -0.00000
      8       6.7239     -0.00000
      9       6.9019     -0.00000
     10      10.9719      0.00000
     11      11.0266      0.00000
     12      12.3639      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0231      1.00000
      3      -6.9836      1.00000
      4      -4.2206      1.00000
      5      -0.9073      1.00000
      6       2.9814     -0.02467
      7       5.3351     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4692      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0231      1.00000
      3      -6.9836      1.00000
      4      -4.2206      1.00000
      5      -0.9073      1.00000
      6       2.9814     -0.02467
      7       5.3351     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4692      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3262      1.00000
      2      -9.0231      1.00000
      3      -6.9836      1.00000
      4      -4.2206      1.00000
      5      -0.9073      1.00000
      6       2.9814     -0.02467
      7       5.3351     -0.00000
      8       7.2773     -0.00000
      9       7.4462     -0.00000
     10       8.6225      0.00000
     11       9.4692      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7784      1.00000
      3      -5.7300      1.00000
      4      -2.9575      1.00000
      5       0.3131      1.00000
      6       3.8539     -0.00000
      7       4.8037     -0.00000
      8       5.8538     -0.00000
      9       6.4578     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7784      1.00000
      3      -5.7300      1.00000
      4      -2.9575      1.00000
      5       0.3131      1.00000
      6       3.8539     -0.00000
      7       4.8037     -0.00000
      8       5.8538     -0.00000
      9       6.4578     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0835      1.00000
      2      -7.7784      1.00000
      3      -5.7300      1.00000
      4      -2.9575      1.00000
      5       0.3131      1.00000
      6       3.8539     -0.00000
      7       4.8037     -0.00000
      8       5.8538     -0.00000
      9       6.4578     -0.00000
     10       7.6445     -0.00000
     11       8.3834      0.00000
     12       8.6497      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3382      1.00000
      2      -6.0313      1.00000
      3      -3.9750      1.00000
      4      -1.2470      1.00000
      5       0.8171      1.00000
      6       1.9922      1.00001
      7       2.5478      0.92107
      8       4.2812     -0.00000
      9       5.7591     -0.00000
     10       6.8261     -0.00000
     11       7.8886     -0.00000
     12       9.4546      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3382      1.00000
      2      -6.0313      1.00000
      3      -3.9750      1.00000
      4      -1.2470      1.00000
      5       0.8171      1.00000
      6       1.9922      1.00001
      7       2.5478      0.92107
      8       4.2812     -0.00000
      9       5.7591     -0.00000
     10       6.8261     -0.00000
     11       7.8886     -0.00000
     12       9.4555      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3382      1.00000
      2      -6.0313      1.00000
      3      -3.9750      1.00000
      4      -1.2470      1.00000
      5       0.8171      1.00000
      6       1.9922      1.00001
      7       2.5478      0.92107
      8       4.2812     -0.00000
      9       5.7591     -0.00000
     10       6.8261     -0.00000
     11       7.8886     -0.00000
     12       9.4547      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0844      1.00000
      2      -3.7861      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9850      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2825     -0.00000
     10       6.7574     -0.00000
     11       7.6636     -0.00000
     12       9.8407      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0844      1.00000
      2      -3.7861      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9850      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2825     -0.00000
     10       6.7574     -0.00000
     11       7.6636     -0.00000
     12       9.8407      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0844      1.00000
      2      -3.7861      1.00000
      3      -2.3394      1.00000
      4      -1.8275      1.00000
      5      -0.9850      1.00000
      6       0.9227      1.00000
      7       1.5134      1.00000
      8       3.8690     -0.00000
      9       4.2825     -0.00000
     10       6.7574     -0.00000
     11       7.6636     -0.00000
     12       9.8407      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5744      1.00000
      2      -9.2718      1.00000
      3      -7.2341      1.00000
      4      -4.4745      1.00000
      5      -1.1554      1.00000
      6       2.7526      0.17608
      7       5.1354     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4611      0.00000
     11      10.4835      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5744      1.00000
      2      -9.2718      1.00000
      3      -7.2341      1.00000
      4      -4.4745      1.00000
      5      -1.1554      1.00000
      6       2.7526      0.17608
      7       5.1354     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4611      0.00000
     11      10.4835      0.00000
     12      11.1821      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5744      1.00000
      2      -9.2718      1.00000
      3      -7.2341      1.00000
      4      -4.4745      1.00000
      5      -1.1554      1.00000
      6       2.7526      0.17608
      7       5.1354     -0.00000
      8       7.1259     -0.00000
      9       7.2859     -0.00000
     10      10.4611      0.00000
     11      10.4835      0.00000
     12      11.1838      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1432      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1433      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1433      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1432      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1432      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5810      1.00000
      2      -8.2768      1.00000
      3      -6.2320      1.00000
      4      -3.4614      1.00000
      5      -0.1680      1.00000
      6       3.6321     -0.00000
      7       5.8486     -0.00000
      8       6.7175     -0.00000
      9       7.7309     -0.00000
     10       7.9471     -0.00000
     11       8.2546      0.00000
     12       9.1432      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0876      1.00000
      2      -6.7813      1.00000
      3      -4.7273      1.00000
      4      -1.9610      1.00000
      5       1.2192      1.00000
      6       2.9063     -0.03527
      7       4.1550     -0.00000
      8       5.1834     -0.00000
      9       6.0581     -0.00000
     10       7.2150     -0.00000
     11       7.8658     -0.00000
     12       8.4604      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0884      1.00000
      2      -4.7831      1.00000
      3      -2.7355      1.00000
      4      -0.7115      1.00000
      5      -0.0473      1.00000
      6       1.0168      1.00000
      7       2.8384     -0.00184
      8       3.3968     -0.00000
      9       5.3853     -0.00000
     10       6.6571     -0.00000
     11       7.3533     -0.00000
     12       8.2794      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5506      1.00000
      3      -2.3609      1.00000
      4      -2.2731      1.00000
      5      -0.5629      1.00000
      6       0.2748      1.00000
      7       2.4899      1.01002
      8       2.8740     -0.02782
      9       5.3705     -0.00000
     10       5.8567     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5506      1.00000
      3      -2.3609      1.00000
      4      -2.2731      1.00000
      5      -0.5629      1.00000
      6       0.2748      1.00000
      7       2.4899      1.01002
      8       2.8740     -0.02782
      9       5.3705     -0.00000
     10       5.8567     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5506      1.00000
      3      -2.3609      1.00000
      4      -2.2731      1.00000
      5      -0.5629      1.00000
      6       0.2748      1.00000
      7       2.4899      1.01002
      8       2.8740     -0.02782
      9       5.3705     -0.00000
     10       5.8567     -0.00000
     11       7.0020     -0.00000
     12       8.1165     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3373      1.00000
      2      -7.0314      1.00000
      3      -4.9790      1.00000
      4      -2.2072      1.00000
      5       1.0310      1.00000
      6       4.3924     -0.00000
      7       5.1239     -0.00000
      8       5.6523     -0.00000
      9       6.3959     -0.00000
     10       6.5660     -0.00000
     11       7.1206     -0.00000
     12       8.0132     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3373      1.00000
      2      -7.0314      1.00000
      3      -4.9790      1.00000
      4      -2.2072      1.00000
      5       1.0310      1.00000
      6       4.3924     -0.00000
      7       5.1239     -0.00000
      8       5.6523     -0.00000
      9       6.3959     -0.00000
     10       6.5660     -0.00000
     11       7.1206     -0.00000
     12       8.0132     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3373      1.00000
      2      -7.0314      1.00000
      3      -4.9790      1.00000
      4      -2.2072      1.00000
      5       1.0310      1.00000
      6       4.3924     -0.00000
      7       5.1239     -0.00000
      8       5.6523     -0.00000
      9       6.3959     -0.00000
     10       6.5660     -0.00000
     11       7.1206     -0.00000
     12       8.0132     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5908      1.00000
      2      -5.2846      1.00000
      3      -3.2300      1.00000
      4      -0.5228      1.00000
      5       1.5256      1.00000
      6       2.6441      0.60172
      7       3.2160     -0.00037
      8       4.2713     -0.00000
      9       4.8060     -0.00000
     10       5.5816     -0.00000
     11       6.6204     -0.00000
     12       7.3622     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3377      1.00000
      2      -3.0447      1.00000
      3      -1.6021      1.00000
      4      -1.1069      1.00000
      5      -0.2580      1.00000
      6       1.6171      1.00000
      7       2.1348      1.00053
      8       3.5738     -0.00000
      9       4.4647     -0.00000
     10       5.0814     -0.00000
     11       5.4922     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2927      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7800      1.00000
      6       1.3419      1.00000
      7       2.1611      1.00098
      8       2.5898      0.80566
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9233     -0.00000
     12       6.8420     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2927      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7800      1.00000
      6       1.3419      1.00000
      7       2.1611      1.00098
      8       2.5898      0.80566
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9233     -0.00000
     12       6.8420     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5899      1.00000
      2      -3.2927      1.00000
      3      -1.2738      1.00000
      4       0.6883      1.00000
      5       0.7800      1.00000
      6       1.3419      1.00000
      7       2.1611      1.00098
      8       2.5898      0.80566
      9       4.0082     -0.00000
     10       4.7284     -0.00000
     11       4.9233     -0.00000
     12       6.8420     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8796      1.00000
      4      -0.8373      1.00000
      5       0.5884      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8613      1.00000
      9       3.9858     -0.00000
     10       4.3013     -0.00000
     11       4.6931     -0.00000
     12       6.7537     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8796      1.00000
      4      -0.8373      1.00000
      5       0.5884      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8613      1.00000
      9       3.9858     -0.00000
     10       4.3013     -0.00000
     11       4.6931     -0.00000
     12       6.7537     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1330      1.00000
      2      -2.0556      1.00000
      3      -0.8796      1.00000
      4      -0.8373      1.00000
      5       0.5884      1.00000
      6       0.7606      1.00000
      7       1.6345      1.00000
      8       1.8613      1.00000
      9       3.9858     -0.00000
     10       4.3013     -0.00000
     11       4.6931     -0.00000
     12       6.7537     -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
117.897 -62.956   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.956  33.619  -0.000   0.166   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.166   0.000   1.633  -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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.3517: real time     98.7049
    FORNL :  cpu time      0.1983: real time      0.1997
    FORCOR:  cpu time      1.2008: real time      1.2040
    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
 -----------------------------------------------------------------------------------------------
   -.568E-05 0.541E-06 0.155E+03   0.457E-13 0.263E-13 -.154E+03   0.658E-05 -.570E-06 -.901E+00
   -.141E-05 0.922E-07 0.510E+02   -.133E-12 -.809E-13 -.514E+02   0.189E-05 -.153E-06 0.456E+00
   -.706E-06 -.102E-08 -.510E+02   0.135E-12 0.792E-13 0.515E+02   0.103E-05 -.221E-06 -.447E+00
   -.569E-05 -.162E-08 -.155E+03   -.434E-13 -.251E-13 0.154E+03   0.651E-05 0.943E-07 0.889E+00
 -----------------------------------------------------------------------------------------------
   -.162E-04 -.409E-06 0.206E-01   0.416E-14 -.674E-15 -.284E-13   0.160E-04 -.849E-06 -.237E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.015264
      1.42873      0.82488      2.34393        -0.000001     -0.000001      0.007036
      2.85746      1.64976      4.69643         0.000001      0.000000      0.008426
      0.00000      0.00000      7.04261         0.000001      0.000001     -0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.018098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92967181 eV

  energy  without entropy=      -10.92765054  energy(sigma->0) =      -10.92899805
 
 d Force = 0.1276482E-05[ 0.127E-05, 0.129E-05]  d Energy = 0.1728081E-05-0.452E-06
 d Force = 0.2685909E-01[ 0.269E-01, 0.269E-01]  d Ewald  = 0.2685909E-01-0.381E-11


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


    POTLOK:  cpu time      1.2012: real time      1.2045


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.582E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2013
 eigenvalue spectrum of G is  0.2013


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


    WAVPRE:  cpu time      0.0036: real time      0.0600
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2017: real time      1.2047
    EDDIAG:  cpu time    135.1345: real time    135.6325
    CHARGE:  cpu time      0.1029: real time      0.1034
 writing wavefunctions
     LOOP+:  cpu time   1732.8190: real time   1739.6040


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


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7921: real time      0.7937
    TRIAL :  cpu time    134.8768: real time    135.3813
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.1836: real time    136.7788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4926053E-03  (-0.1356244E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025631 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.38328987
  -exchange      EXHF   =        26.44389816
  -V(xc)+E(xc)   XCENC  =       -66.90859385
  PAW double counting   =     82820.38440669   -82739.62168514
  entropy T*S    EENTRO =        -0.00209062
  eigenvalues    EBANDS =       -34.44317178
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92917362 eV

  energy without entropy =      -10.92708301  energy(sigma->0) =      -10.92847675
  exchange ACFDT corr.  =        -0.00335089  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7935: real time      0.7952
    TRIAL :  cpu time    134.6626: real time    135.1599
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1026: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    135.9702: real time    136.4708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3716056E-03  (-0.6725615E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025623 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.31421907
  -exchange      EXHF   =        26.44338716
  -V(xc)+E(xc)   XCENC  =       -66.90876833
  PAW double counting   =     82820.03435908   -82739.27162875
  entropy T*S    EENTRO =        -0.00209856
  eigenvalues    EBANDS =       -34.51193021
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92954523 eV

  energy without entropy =      -10.92744667  energy(sigma->0) =      -10.92884571
  exchange ACFDT corr.  =        -0.00335509  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time    133.8693: real time    134.3628
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1019: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time    135.1755: real time    135.6724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4516618E-05  (-0.3697993E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025632 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.26502689
  -exchange      EXHF   =        26.44295395
  -V(xc)+E(xc)   XCENC  =       -66.90891570
  PAW double counting   =     82819.63676490   -82738.87401711
  entropy T*S    EENTRO =        -0.00210188
  eigenvalues    EBANDS =       -34.56054681
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92954071 eV

  energy without entropy =      -10.92743883  energy(sigma->0) =      -10.92884008
  exchange ACFDT corr.  =        -0.00336029  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4103
    SETDIJ:  cpu time      0.7909: real time      0.7926
    TRIAL :  cpu time    134.3055: real time    134.8120
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1028: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time    135.6106: real time    136.1205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063985E-03  ( 0.4079309E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025650 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.26525216
  -exchange      EXHF   =        26.44284060
  -V(xc)+E(xc)   XCENC  =       -66.90895501
  PAW double counting   =     82819.49563570   -82738.73290515
  entropy T*S    EENTRO =        -0.00210169
  eigenvalues    EBANDS =       -34.56025472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92964711 eV

  energy without entropy =      -10.92754542  energy(sigma->0) =      -10.92894655
  exchange ACFDT corr.  =        -0.00336270  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time    133.7444: real time    134.2421
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1022: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    135.0506: real time    135.5520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7089709E-05  (-0.1023478E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025663 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.28783970
  -exchange      EXHF   =        26.44293228
  -V(xc)+E(xc)   XCENC  =       -66.90892465
  PAW double counting   =     82819.61974719   -82738.85701843
  entropy T*S    EENTRO =        -0.00210036
  eigenvalues    EBANDS =       -34.53778054
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92964002 eV

  energy without entropy =      -10.92753966  energy(sigma->0) =      -10.92893990
  exchange ACFDT corr.  =        -0.00336274  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4096
    SETDIJ:  cpu time      0.7935: real time      0.7953
    TRIAL :  cpu time    135.4576: real time    135.9673
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    136.7638: real time    137.2773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3344574E-04  ( 0.2125579E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025669 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.30269424
  -exchange      EXHF   =        26.44304373
  -V(xc)+E(xc)   XCENC  =       -66.90888621
  PAW double counting   =     82820.23154815   -82739.46885421
  entropy T*S    EENTRO =        -0.00209982
  eigenvalues    EBANDS =       -34.52307584
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967347 eV

  energy without entropy =      -10.92757365  energy(sigma->0) =      -10.92897353
  exchange ACFDT corr.  =        -0.00336185  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4100
    SETDIJ:  cpu time      0.7925: real time      0.7942
    TRIAL :  cpu time    134.4108: real time    134.9203
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1026: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    135.7169: real time    136.2298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3747502E-05  (-0.2819674E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025668 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.30264007
  -exchange      EXHF   =        26.44309028
  -V(xc)+E(xc)   XCENC  =       -66.90886931
  PAW double counting   =     82820.99503620   -82740.23236572
  entropy T*S    EENTRO =        -0.00210022
  eigenvalues    EBANDS =       -34.52316680
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966972 eV

  energy without entropy =      -10.92756950  energy(sigma->0) =      -10.92896964
  exchange ACFDT corr.  =        -0.00336150  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time    134.7085: real time    135.2044
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.0163: real time    136.5156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003236E-04  ( 0.8280470E-06)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025663 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.29627958
  -exchange      EXHF   =        26.44308394
  -V(xc)+E(xc)   XCENC  =       -66.90887014
  PAW double counting   =     82821.90525027   -82741.14258813
  entropy T*S    EENTRO =        -0.00210116
  eigenvalues    EBANDS =       -34.52952141
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967975 eV

  energy without entropy =      -10.92757859  energy(sigma->0) =      -10.92897936
  exchange ACFDT corr.  =        -0.00336177  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4102: real time      0.4113
    SETDIJ:  cpu time      0.7948: real time      0.7965
    TRIAL :  cpu time    135.7172: real time    136.2075
    CORREC:  cpu time      0.0018: real time      0.0019
    EDDIAG:  cpu time    134.2156: real time    134.7211
    CHARGE:  cpu time      0.1020: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time    271.2420: real time    272.2413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1481541E-05  (-0.7824004E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025658 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69191236
  -Hartree energ DENC   =      -501.29294273
  -exchange      EXHF   =        26.44305301
  -V(xc)+E(xc)   XCENC  =       -66.90887492
  PAW double counting   =     82822.89059013   -82742.12793734
  entropy T*S    EENTRO =        -0.00210222
  eigenvalues    EBANDS =       -34.53282308
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967827 eV

  energy without entropy =      -10.92757605  energy(sigma->0) =      -10.92897753
  exchange ACFDT corr.  =        -0.00336238  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0980


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3682       2 -70.4112       3 -70.4207       4 -70.3919
 
 
 
 E-fermi :   2.6685     XC(G=0):  -4.7851     alpha+bet : -8.1680

 Fermi energy:         2.6685237302

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3179      1.00000
      2     -10.0162      1.00000
      3      -7.9854      1.00000
      4      -5.2398      1.00000
      5      -1.9049      1.00000
      6       2.0279      1.00003
      7       4.5079     -0.00000
      8       6.5173     -0.00000
      9       6.6999     -0.00000
     10      10.8368      0.00000
     11      10.8462      0.00000
     12      15.5942      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0698      1.00000
      2      -9.7677      1.00000
      3      -7.7350      1.00000
      4      -4.9847      1.00000
      5      -1.6546      1.00000
      6       2.2743      1.00883
      7       4.7192     -0.00000
      8       6.7237     -0.00000
      9       6.9010     -0.00000
     10      10.9711      0.00000
     11      11.0266      0.00000
     12      12.3646      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0698      1.00000
      2      -9.7677      1.00000
      3      -7.7350      1.00000
      4      -4.9847      1.00000
      5      -1.6546      1.00000
      6       2.2743      1.00883
      7       4.7192     -0.00000
      8       6.7237     -0.00000
      9       6.9010     -0.00000
     10      10.9711      0.00000
     11      11.0266      0.00000
     12      12.3646      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0698      1.00000
      2      -9.7677      1.00000
      3      -7.7350      1.00000
      4      -4.9847      1.00000
      5      -1.6546      1.00000
      6       2.2743      1.00883
      7       4.7192     -0.00000
      8       6.7237     -0.00000
      9       6.9010     -0.00000
     10      10.9711      0.00000
     11      11.0266      0.00000
     12      12.3646      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3252      1.00000
      2      -9.0219      1.00000
      3      -6.9838      1.00000
      4      -4.2219      1.00000
      5      -0.9078      1.00000
      6       2.9793     -0.02513
      7       5.3344     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6230      0.00000
     11       9.4704      0.00000
     12      11.1681      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3252      1.00000
      2      -9.0219      1.00000
      3      -6.9838      1.00000
      4      -4.2219      1.00000
      5      -0.9078      1.00000
      6       2.9793     -0.02513
      7       5.3344     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6230      0.00000
     11       9.4704      0.00000
     12      11.1681      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3252      1.00000
      2      -9.0219      1.00000
      3      -6.9838      1.00000
      4      -4.2219      1.00000
      5      -0.9078      1.00000
      6       2.9793     -0.02513
      7       5.3344     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6230      0.00000
     11       9.4704      0.00000
     12      11.1681      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0825      1.00000
      2      -7.7772      1.00000
      3      -5.7301      1.00000
      4      -2.9588      1.00000
      5       0.3127      1.00000
      6       3.8530     -0.00000
      7       4.8040     -0.00000
      8       5.8549     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6487      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0825      1.00000
      2      -7.7772      1.00000
      3      -5.7301      1.00000
      4      -2.9588      1.00000
      5       0.3127      1.00000
      6       3.8530     -0.00000
      7       4.8040     -0.00000
      8       5.8549     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6487      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0825      1.00000
      2      -7.7772      1.00000
      3      -5.7301      1.00000
      4      -2.9588      1.00000
      5       0.3127      1.00000
      6       3.8530     -0.00000
      7       4.8040     -0.00000
      8       5.8549     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6487      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3372      1.00000
      2      -6.0300      1.00000
      3      -3.9751      1.00000
      4      -1.2481      1.00000
      5       0.8180      1.00000
      6       1.9926      1.00001
      7       2.5484      0.91974
      8       4.2811     -0.00000
      9       5.7574     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4547      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3372      1.00000
      2      -6.0300      1.00000
      3      -3.9751      1.00000
      4      -1.2481      1.00000
      5       0.8180      1.00000
      6       1.9926      1.00001
      7       2.5484      0.91974
      8       4.2811     -0.00000
      9       5.7574     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4549      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3372      1.00000
      2      -6.0300      1.00000
      3      -3.9751      1.00000
      4      -1.2481      1.00000
      5       0.8180      1.00000
      6       1.9926      1.00001
      7       2.5484      0.91974
      8       4.2811     -0.00000
      9       5.7574     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4569      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -3.7847      1.00000
      3      -2.3383      1.00000
      4      -1.8273      1.00000
      5      -0.9839      1.00000
      6       0.9223      1.00000
      7       1.5126      1.00000
      8       3.8678     -0.00000
      9       4.2821     -0.00000
     10       6.7569     -0.00000
     11       7.6621     -0.00000
     12       9.8417      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -3.7847      1.00000
      3      -2.3383      1.00000
      4      -1.8273      1.00000
      5      -0.9839      1.00000
      6       0.9223      1.00000
      7       1.5126      1.00000
      8       3.8678     -0.00000
      9       4.2821     -0.00000
     10       6.7569     -0.00000
     11       7.6621     -0.00000
     12       9.8417      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -3.7847      1.00000
      3      -2.3383      1.00000
      4      -1.8273      1.00000
      5      -0.9839      1.00000
      6       0.9223      1.00000
      7       1.5126      1.00000
      8       3.8678     -0.00000
      9       4.2821     -0.00000
     10       6.7569     -0.00000
     11       7.6621     -0.00000
     12       9.8417      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5735      1.00000
      2      -9.2706      1.00000
      3      -7.2343      1.00000
      4      -4.4758      1.00000
      5      -1.1559      1.00000
      6       2.7504      0.18243
      7       5.1347     -0.00000
      8       7.1257     -0.00000
      9       7.2850     -0.00000
     10      10.4619      0.00000
     11      10.4845      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5735      1.00000
      2      -9.2706      1.00000
      3      -7.2343      1.00000
      4      -4.4758      1.00000
      5      -1.1559      1.00000
      6       2.7504      0.18243
      7       5.1347     -0.00000
      8       7.1257     -0.00000
      9       7.2850     -0.00000
     10      10.4619      0.00000
     11      10.4845      0.00000
     12      11.2404      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5735      1.00000
      2      -9.2706      1.00000
      3      -7.2343      1.00000
      4      -4.4758      1.00000
      5      -1.1559      1.00000
      6       2.7504      0.18243
      7       5.1347     -0.00000
      8       7.1257     -0.00000
      9       7.2850     -0.00000
     10      10.4619      0.00000
     11      10.4845      0.00000
     12      11.1839      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
      3      -6.2321      1.00000
      4      -3.4626      1.00000
      5      -0.1685      1.00000
      6       3.6303     -0.00000
      7       5.8482     -0.00000
      8       6.7183     -0.00000
      9       7.7317     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1437      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
      3      -6.2321      1.00000
      4      -3.4626      1.00000
      5      -0.1685      1.00000
      6       3.6303     -0.00000
      7       5.8482     -0.00000
      8       6.7183     -0.00000
      9       7.7317     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1437      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
      3      -6.2321      1.00000
      4      -3.4626      1.00000
      5      -0.1685      1.00000
      6       3.6303     -0.00000
      7       5.8482     -0.00000
      8       6.7183     -0.00000
      9       7.7317     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1437      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
      3      -6.2321      1.00000
      4      -3.4626      1.00000
      5      -0.1685      1.00000
      6       3.6303     -0.00000
      7       5.8482     -0.00000
      8       6.7183     -0.00000
      9       7.7317     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1437      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
      3      -6.2321      1.00000
      4      -3.4626      1.00000
      5      -0.1685      1.00000
      6       3.6303     -0.00000
      7       5.8482     -0.00000
      8       6.7183     -0.00000
      9       7.7317     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1437      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
      3      -6.2321      1.00000
      4      -3.4626      1.00000
      5      -0.1685      1.00000
      6       3.6303     -0.00000
      7       5.8482     -0.00000
      8       6.7183     -0.00000
      9       7.7317     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1437      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
      4      -1.9622      1.00000
      5       1.2190      1.00000
      6       2.9072     -0.03533
      7       4.1562     -0.00000
      8       5.1819     -0.00000
      9       6.0580     -0.00000
     10       7.2147     -0.00000
     11       7.8663     -0.00000
     12       8.4600      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
      4      -1.9622      1.00000
      5       1.2190      1.00000
      6       2.9072     -0.03533
      7       4.1562     -0.00000
      8       5.1819     -0.00000
      9       6.0580     -0.00000
     10       7.2146     -0.00000
     11       7.8663     -0.00000
     12       8.4600      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
      4      -1.9622      1.00000
      5       1.2190      1.00000
      6       2.9072     -0.03533
      7       4.1562     -0.00000
      8       5.1819     -0.00000
      9       6.0580     -0.00000
     10       7.2146     -0.00000
     11       7.8663     -0.00000
     12       8.4600      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
      4      -1.9622      1.00000
      5       1.2190      1.00000
      6       2.9072     -0.03533
      7       4.1562     -0.00000
      8       5.1819     -0.00000
      9       6.0580     -0.00000
     10       7.2146     -0.00000
     11       7.8663     -0.00000
     12       8.4600      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
      4      -1.9622      1.00000
      5       1.2190      1.00000
      6       2.9072     -0.03533
      7       4.1562     -0.00000
      8       5.1819     -0.00000
      9       6.0580     -0.00000
     10       7.2146     -0.00000
     11       7.8663     -0.00000
     12       8.4600      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
      4      -1.9622      1.00000
      5       1.2190      1.00000
      6       2.9072     -0.03533
      7       4.1562     -0.00000
      8       5.1819     -0.00000
      9       6.0580     -0.00000
     10       7.2146     -0.00000
     11       7.8663     -0.00000
     12       8.4600      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
      6       1.0175      1.00000
      7       2.8384     -0.00182
      8       3.3964     -0.00000
      9       5.3843     -0.00000
     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
      6       1.0175      1.00000
      7       2.8384     -0.00182
      8       3.3964     -0.00000
      9       5.3843     -0.00000
     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
      6       1.0175      1.00000
      7       2.8384     -0.00182
      8       3.3964     -0.00000
      9       5.3843     -0.00000
     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
      6       1.0175      1.00000
      7       2.8384     -0.00182
      8       3.3964     -0.00000
      9       5.3843     -0.00000
     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
      6       1.0175      1.00000
      7       2.8384     -0.00182
      8       3.3964     -0.00000
      9       5.3843     -0.00000
     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
      6       1.0175      1.00000
      7       2.8384     -0.00182
      8       3.3964     -0.00000
      9       5.3843     -0.00000
     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6139      1.00000
      2      -3.5496      1.00000
      3      -2.3595      1.00000
      4      -2.2718      1.00000
      5      -0.5628      1.00000
      6       0.2746      1.00000
      7       2.4889      1.01093
      8       2.8726     -0.02731
      9       5.3703     -0.00000
     10       5.8561     -0.00000
     11       7.0028     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6139      1.00000
      2      -3.5496      1.00000
      3      -2.3595      1.00000
      4      -2.2718      1.00000
      5      -0.5628      1.00000
      6       0.2746      1.00000
      7       2.4889      1.01093
      8       2.8726     -0.02731
      9       5.3703     -0.00000
     10       5.8561     -0.00000
     11       7.0028     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6139      1.00000
      2      -3.5496      1.00000
      3      -2.3595      1.00000
      4      -2.2718      1.00000
      5      -0.5628      1.00000
      6       0.2746      1.00000
      7       2.4889      1.01093
      8       2.8726     -0.02731
      9       5.3703     -0.00000
     10       5.8561     -0.00000
     11       7.0028     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3363      1.00000
      2      -7.0301      1.00000
      3      -4.9791      1.00000
      4      -2.2084      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1249     -0.00000
      8       5.6526     -0.00000
      9       6.3972     -0.00000
     10       6.5667     -0.00000
     11       7.1200     -0.00000
     12       8.0131     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3363      1.00000
      2      -7.0301      1.00000
      3      -4.9791      1.00000
      4      -2.2084      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1249     -0.00000
      8       5.6526     -0.00000
      9       6.3972     -0.00000
     10       6.5667     -0.00000
     11       7.1200     -0.00000
     12       8.0131     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3363      1.00000
      2      -7.0301      1.00000
      3      -4.9791      1.00000
      4      -2.2084      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1249     -0.00000
      8       5.6526     -0.00000
      9       6.3972     -0.00000
     10       6.5667     -0.00000
     11       7.1200     -0.00000
     12       8.0131     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59978
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59978
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59978
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5888      1.00000
      2      -3.2914      1.00000
      3      -1.2738      1.00000
      4       0.6888      1.00000
      5       0.7811      1.00000
      6       1.3423      1.00000
      7       2.1624      1.00101
      8       2.5903      0.80389
      9       4.0081     -0.00000
     10       4.7283     -0.00000
     11       4.9227     -0.00000
     12       6.8410     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5888      1.00000
      2      -3.2914      1.00000
      3      -1.2738      1.00000
      4       0.6888      1.00000
      5       0.7811      1.00000
      6       1.3423      1.00000
      7       2.1624      1.00101
      8       2.5903      0.80389
      9       4.0081     -0.00000
     10       4.7283     -0.00000
     11       4.9227     -0.00000
     12       6.8410     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5888      1.00000
      2      -3.2914      1.00000
      3      -1.2738      1.00000
      4       0.6888      1.00000
      5       0.7811      1.00000
      6       1.3423      1.00000
      7       2.1624      1.00101
      8       2.5903      0.80389
      9       4.0081     -0.00000
     10       4.7283     -0.00000
     11       4.9227     -0.00000
     12       6.8410     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1318      1.00000
      2      -2.0545      1.00000
      3      -0.8782      1.00000
      4      -0.8359      1.00000
      5       0.5894      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8624      1.00000
      9       3.9853     -0.00000
     10       4.3004     -0.00000
     11       4.6920     -0.00000
     12       6.7524     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1318      1.00000
      2      -2.0545      1.00000
      3      -0.8782      1.00000
      4      -0.8359      1.00000
      5       0.5894      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8624      1.00000
      9       3.9853     -0.00000
     10       4.3004     -0.00000
     11       4.6920     -0.00000
     12       6.7524     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1318      1.00000
      2      -2.0545      1.00000
      3      -0.8782      1.00000
      4      -0.8359      1.00000
      5       0.5894      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8624      1.00000
      9       3.9853     -0.00000
     10       4.3004     -0.00000
     11       4.6920     -0.00000
     12       6.7524     -0.00000
 Fermi energy:         2.6685237302

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3179      1.00000
      2     -10.0162      1.00000
      3      -7.9854      1.00000
      4      -5.2398      1.00000
      5      -1.9049      1.00000
      6       2.0279      1.00003
      7       4.5079     -0.00000
      8       6.5173     -0.00000
      9       6.6999     -0.00000
     10      10.8368      0.00000
     11      10.8462      0.00000
     12      15.5948      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0698      1.00000
      2      -9.7677      1.00000
      3      -7.7350      1.00000
      4      -4.9847      1.00000
      5      -1.6546      1.00000
      6       2.2743      1.00883
      7       4.7192     -0.00000
      8       6.7237     -0.00000
      9       6.9010     -0.00000
     10      10.9711      0.00000
     11      11.0266      0.00000
     12      12.3646      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0698      1.00000
      2      -9.7677      1.00000
      3      -7.7350      1.00000
      4      -4.9847      1.00000
      5      -1.6546      1.00000
      6       2.2743      1.00883
      7       4.7192     -0.00000
      8       6.7237     -0.00000
      9       6.9010     -0.00000
     10      10.9711      0.00000
     11      11.0266      0.00000
     12      12.3646      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0698      1.00000
      2      -9.7677      1.00000
      3      -7.7350      1.00000
      4      -4.9847      1.00000
      5      -1.6546      1.00000
      6       2.2743      1.00883
      7       4.7192     -0.00000
      8       6.7237     -0.00000
      9       6.9010     -0.00000
     10      10.9711      0.00000
     11      11.0266      0.00000
     12      12.3646      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3252      1.00000
      2      -9.0219      1.00000
      3      -6.9838      1.00000
      4      -4.2219      1.00000
      5      -0.9078      1.00000
      6       2.9793     -0.02513
      7       5.3344     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6230      0.00000
     11       9.4704      0.00000
     12      11.1681      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3252      1.00000
      2      -9.0219      1.00000
      3      -6.9838      1.00000
      4      -4.2219      1.00000
      5      -0.9078      1.00000
      6       2.9793     -0.02513
      7       5.3344     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6230      0.00000
     11       9.4704      0.00000
     12      11.1681      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3252      1.00000
      2      -9.0219      1.00000
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      9       7.4456     -0.00000
     10       8.6230      0.00000
     11       9.4704      0.00000
     12      11.1681      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0825      1.00000
      2      -7.7772      1.00000
      3      -5.7301      1.00000
      4      -2.9588      1.00000
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     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6487      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0825      1.00000
      2      -7.7772      1.00000
      3      -5.7301      1.00000
      4      -2.9588      1.00000
      5       0.3127      1.00000
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      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6487      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0825      1.00000
      2      -7.7772      1.00000
      3      -5.7301      1.00000
      4      -2.9588      1.00000
      5       0.3127      1.00000
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      8       5.8549     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6487      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3372      1.00000
      2      -6.0300      1.00000
      3      -3.9751      1.00000
      4      -1.2481      1.00000
      5       0.8180      1.00000
      6       1.9926      1.00001
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      8       4.2811     -0.00000
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     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4541      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3372      1.00000
      2      -6.0300      1.00000
      3      -3.9751      1.00000
      4      -1.2481      1.00000
      5       0.8180      1.00000
      6       1.9926      1.00001
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      8       4.2811     -0.00000
      9       5.7574     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4547      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3372      1.00000
      2      -6.0300      1.00000
      3      -3.9751      1.00000
      4      -1.2481      1.00000
      5       0.8180      1.00000
      6       1.9926      1.00001
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      9       5.7574     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4541      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -3.7847      1.00000
      3      -2.3383      1.00000
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     10       6.7569     -0.00000
     11       7.6621     -0.00000
     12       9.8417      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -3.7847      1.00000
      3      -2.3383      1.00000
      4      -1.8273      1.00000
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     10       6.7569     -0.00000
     11       7.6621     -0.00000
     12       9.8417      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -3.7847      1.00000
      3      -2.3383      1.00000
      4      -1.8273      1.00000
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     10       6.7569     -0.00000
     11       7.6621     -0.00000
     12       9.8417      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5735      1.00000
      2      -9.2706      1.00000
      3      -7.2343      1.00000
      4      -4.4758      1.00000
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      7       5.1347     -0.00000
      8       7.1257     -0.00000
      9       7.2850     -0.00000
     10      10.4619      0.00000
     11      10.4845      0.00000
     12      11.1826      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5735      1.00000
      2      -9.2706      1.00000
      3      -7.2343      1.00000
      4      -4.4758      1.00000
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     10      10.4619      0.00000
     11      10.4845      0.00000
     12      11.1824      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5735      1.00000
      2      -9.2706      1.00000
      3      -7.2343      1.00000
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      9       7.2850     -0.00000
     10      10.4619      0.00000
     11      10.4845      0.00000
     12      11.1837      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
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      3      -6.2321      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
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      3      -6.2321      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1439      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
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      3      -6.2321      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
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 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.2756      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
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      3      -4.7274      1.00000
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     10       7.2146     -0.00000
     11       7.8663     -0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
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     10       7.2146     -0.00000
     11       7.8663     -0.00000
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 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
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     10       7.2146     -0.00000
     11       7.8663     -0.00000
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 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
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     10       7.2146     -0.00000
     11       7.8663     -0.00000
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
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     10       7.2146     -0.00000
     11       7.8663     -0.00000
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0866      1.00000
      2      -6.7800      1.00000
      3      -4.7274      1.00000
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     10       7.2146     -0.00000
     11       7.8663     -0.00000
     12       8.4600      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
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      8       3.3964     -0.00000
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     10       6.6562     -0.00000
     11       7.3536     -0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
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      3      -2.7356      1.00000
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     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
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      8       3.3964     -0.00000
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     10       6.6562     -0.00000
     11       7.3536     -0.00000
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
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      8       3.3964     -0.00000
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     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
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      8       3.3964     -0.00000
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     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0873      1.00000
      2      -4.7818      1.00000
      3      -2.7356      1.00000
      4      -0.7107      1.00000
      5      -0.0475      1.00000
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      8       3.3964     -0.00000
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     10       6.6562     -0.00000
     11       7.3536     -0.00000
     12       8.2788      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6139      1.00000
      2      -3.5496      1.00000
      3      -2.3595      1.00000
      4      -2.2718      1.00000
      5      -0.5628      1.00000
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      7       2.4889      1.01093
      8       2.8726     -0.02731
      9       5.3703     -0.00000
     10       5.8561     -0.00000
     11       7.0028     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6139      1.00000
      2      -3.5496      1.00000
      3      -2.3595      1.00000
      4      -2.2718      1.00000
      5      -0.5628      1.00000
      6       0.2746      1.00000
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      8       2.8726     -0.02731
      9       5.3703     -0.00000
     10       5.8561     -0.00000
     11       7.0028     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6139      1.00000
      2      -3.5496      1.00000
      3      -2.3595      1.00000
      4      -2.2718      1.00000
      5      -0.5628      1.00000
      6       0.2746      1.00000
      7       2.4889      1.01093
      8       2.8726     -0.02731
      9       5.3703     -0.00000
     10       5.8561     -0.00000
     11       7.0028     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3363      1.00000
      2      -7.0301      1.00000
      3      -4.9791      1.00000
      4      -2.2084      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
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      8       5.6526     -0.00000
      9       6.3972     -0.00000
     10       6.5667     -0.00000
     11       7.1200     -0.00000
     12       8.0131     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3363      1.00000
      2      -7.0301      1.00000
      3      -4.9791      1.00000
      4      -2.2084      1.00000
      5       1.0307      1.00000
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      8       5.6526     -0.00000
      9       6.3972     -0.00000
     10       6.5667     -0.00000
     11       7.1200     -0.00000
     12       8.0131     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3363      1.00000
      2      -7.0301      1.00000
      3      -4.9791      1.00000
      4      -2.2084      1.00000
      5       1.0307      1.00000
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      8       5.6526     -0.00000
      9       6.3972     -0.00000
     10       6.5667     -0.00000
     11       7.1200     -0.00000
     12       8.0131     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
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      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
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     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5898      1.00000
      2      -5.2833      1.00000
      3      -3.2301      1.00000
      4      -0.5239      1.00000
      5       1.5266      1.00000
      6       2.6445      0.59979
      7       3.2167     -0.00037
      8       4.2722     -0.00000
      9       4.8062     -0.00000
     10       5.5824     -0.00000
     11       6.6189     -0.00000
     12       7.3616     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3366      1.00000
      2      -3.0433      1.00000
      3      -1.6010      1.00000
      4      -1.1067      1.00000
      5      -0.2569      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00053
      8       3.5745     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4926     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5888      1.00000
      2      -3.2914      1.00000
      3      -1.2738      1.00000
      4       0.6888      1.00000
      5       0.7811      1.00000
      6       1.3423      1.00000
      7       2.1624      1.00101
      8       2.5903      0.80389
      9       4.0081     -0.00000
     10       4.7283     -0.00000
     11       4.9227     -0.00000
     12       6.8410     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5888      1.00000
      2      -3.2914      1.00000
      3      -1.2738      1.00000
      4       0.6888      1.00000
      5       0.7811      1.00000
      6       1.3423      1.00000
      7       2.1624      1.00101
      8       2.5903      0.80389
      9       4.0081     -0.00000
     10       4.7283     -0.00000
     11       4.9227     -0.00000
     12       6.8410     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5888      1.00000
      2      -3.2914      1.00000
      3      -1.2738      1.00000
      4       0.6888      1.00000
      5       0.7811      1.00000
      6       1.3423      1.00000
      7       2.1624      1.00101
      8       2.5903      0.80389
      9       4.0081     -0.00000
     10       4.7283     -0.00000
     11       4.9227     -0.00000
     12       6.8410     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1318      1.00000
      2      -2.0545      1.00000
      3      -0.8782      1.00000
      4      -0.8359      1.00000
      5       0.5894      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8624      1.00000
      9       3.9853     -0.00000
     10       4.3004     -0.00000
     11       4.6920     -0.00000
     12       6.7524     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1318      1.00000
      2      -2.0545      1.00000
      3      -0.8782      1.00000
      4      -0.8359      1.00000
      5       0.5894      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8624      1.00000
      9       3.9853     -0.00000
     10       4.3004     -0.00000
     11       4.6920     -0.00000
     12       6.7524     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1318      1.00000
      2      -2.0545      1.00000
      3      -0.8782      1.00000
      4      -0.8359      1.00000
      5       0.5894      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8624      1.00000
      9       3.9853     -0.00000
     10       4.3004     -0.00000
     11       4.6920     -0.00000
     12       6.7524     -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  23.550  -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  23.550  -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
117.897 -62.956   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.956  33.618  -0.000   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.4830: real time     98.8582
    FORNL :  cpu time      0.1970: real time      0.1983
    FORCOR:  cpu time      1.2012: real time      1.2041
    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
 -----------------------------------------------------------------------------------------------
   -.144E-05 0.214E-06 0.155E+03   0.408E-13 0.230E-13 -.154E+03   0.181E-05 -.267E-06 -.899E+00
   -.625E-06 -.235E-06 0.509E+02   -.121E-12 -.749E-13 -.514E+02   0.635E-06 0.284E-06 0.454E+00
   0.759E-07 0.297E-06 -.510E+02   0.128E-12 0.787E-13 0.514E+02   -.931E-07 -.437E-06 -.443E+00
   -.166E-05 0.221E-06 -.155E+03   -.442E-13 -.275E-13 0.154E+03   0.182E-05 -.167E-06 0.887E+00
 -----------------------------------------------------------------------------------------------
   -.517E-05 -.232E-06 0.559E-02   0.416E-14 -.674E-15 0.000E+00   0.417E-05 -.587E-06 -.868E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.012336
      1.42873      0.82488      2.34448        -0.000001     -0.000000      0.003720
      2.85746      1.64976      4.69723         0.000001      0.000000      0.007758
      0.00000      0.00000      7.04400         0.000000      0.000000      0.000859
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.004566


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92967827 eV

  energy  without entropy=      -10.92757605  energy(sigma->0) =      -10.92897753
 
 d Force = 0.9908258E-05[ 0.946E-05, 0.104E-04]  d Energy = 0.6459932E-05 0.345E-05
 d Force = 0.2260485E+00[ 0.226E+00, 0.226E+00]  d Ewald  = 0.2260485E+00-0.175E-09


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


    POTLOK:  cpu time      1.2016: real time      1.2044


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.361E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3359
 eigenvalue spectrum of G is  1.5735  1.0983


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


    WAVPRE:  cpu time      0.0038: real time      0.0550
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0315: real time      0.0316
    POTLOK:  cpu time      1.2029: real time      1.2056
    EDDIAG:  cpu time    134.7755: real time    135.2946
    CHARGE:  cpu time      0.1026: real time      0.1031
 writing wavefunctions
     LOOP+:  cpu time   1595.3838: real time   1601.6583


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


    POTLOK:  cpu time      0.4086: real time      0.4105
    SETDIJ:  cpu time      0.7927: real time      0.7947
    TRIAL :  cpu time    135.2077: real time    135.7104
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.5158: real time    137.0838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4514861E-04  (-0.1362036E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025656 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69080614
  -Hartree energ DENC   =      -501.30810479
  -exchange      EXHF   =        26.44307389
  -V(xc)+E(xc)   XCENC  =       -66.90886138
  PAW double counting   =     82823.92492108   -82743.16227248
  entropy T*S    EENTRO =        -0.00210889
  eigenvalues    EBANDS =       -34.51652160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963460 eV

  energy without entropy =      -10.92752572  energy(sigma->0) =      -10.92893164
  exchange ACFDT corr.  =        -0.00336750  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7934: real time      0.7951
    TRIAL :  cpu time    135.2053: real time    135.7121
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    136.5135: real time    137.0236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3623777E-04  ( 0.2334597E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025653 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69080614
  -Hartree energ DENC   =      -501.29628660
  -exchange      EXHF   =        26.44301723
  -V(xc)+E(xc)   XCENC  =       -66.90888140
  PAW double counting   =     82824.12290096   -82743.36025190
  entropy T*S    EENTRO =        -0.00210924
  eigenvalues    EBANDS =       -34.52829954
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967084 eV

  energy without entropy =      -10.92756160  energy(sigma->0) =      -10.92896776
  exchange ACFDT corr.  =        -0.00336752  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4101
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time    135.0872: real time    135.5961
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1026: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.3924: real time    136.9047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2773886E-05  (-0.3809779E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025651 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69080614
  -Hartree energ DENC   =      -501.28858768
  -exchange      EXHF   =        26.44297940
  -V(xc)+E(xc)   XCENC  =       -66.90889472
  PAW double counting   =     82824.42885606   -82743.66620689
  entropy T*S    EENTRO =        -0.00210929
  eigenvalues    EBANDS =       -34.53594429
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966807 eV

  energy without entropy =      -10.92755878  energy(sigma->0) =      -10.92896497
  exchange ACFDT corr.  =        -0.00336772  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4103
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time    134.9685: real time    135.4615
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1028: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.2741: real time    136.7707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145293E-04  ( 0.1343235E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025650 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69080614
  -Hartree energ DENC   =      -501.28923161
  -exchange      EXHF   =        26.44297959
  -V(xc)+E(xc)   XCENC  =       -66.90889458
  PAW double counting   =     82824.80032377   -82744.03767864
  entropy T*S    EENTRO =        -0.00210915
  eigenvalues    EBANDS =       -34.53530806
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967952 eV

  energy without entropy =      -10.92757037  energy(sigma->0) =      -10.92897647
  exchange ACFDT corr.  =        -0.00336779  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7925: real time      0.7943
    TRIAL :  cpu time    135.2517: real time    135.7531
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    136.5586: real time    137.0634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1647016E-05  (-0.1050355E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025649 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69080614
  -Hartree energ DENC   =      -501.29336400
  -exchange      EXHF   =        26.44299664
  -V(xc)+E(xc)   XCENC  =       -66.90888903
  PAW double counting   =     82825.16768904   -82744.40504522
  entropy T*S    EENTRO =        -0.00210902
  eigenvalues    EBANDS =       -34.53119544
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967787 eV

  energy without entropy =      -10.92756886  energy(sigma->0) =      -10.92897487
  exchange ACFDT corr.  =        -0.00336771  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7938: real time      0.7955
    TRIAL :  cpu time    134.1508: real time    134.6417
    CORREC:  cpu time      0.0018: real time      0.0019
    EDDIAG:  cpu time    134.1878: real time    134.6866
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    269.6464: real time    270.6394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3558421E-05  ( 0.4945100E-06)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025647 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69080614
  -Hartree energ DENC   =      -501.29582629
  -exchange      EXHF   =        26.44301012
  -V(xc)+E(xc)   XCENC  =       -66.90888499
  PAW double counting   =     82825.48852701   -82744.72588446
  entropy T*S    EENTRO =        -0.00210906
  eigenvalues    EBANDS =       -34.52875202
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968143 eV

  energy without entropy =      -10.92757237  energy(sigma->0) =      -10.92897841
  exchange ACFDT corr.  =        -0.00336759  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8863


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3845       2 -70.4170       3 -70.4127       4 -70.3766
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7851     alpha+bet : -8.1680

 Fermi energy:         2.6683681197

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3171      1.00000
      2     -10.0160      1.00000
      3      -7.9852      1.00000
      4      -5.2396      1.00000
      5      -1.9047      1.00000
      6       2.0279      1.00003
      7       4.5078     -0.00000
      8       6.5171     -0.00000
      9       6.6999     -0.00000
     10      10.8366      0.00000
     11      10.8463      0.00000
     12      15.5951      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7676      1.00000
      3      -7.7348      1.00000
      4      -4.9846      1.00000
      5      -1.6544      1.00000
      6       2.2743      1.00879
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0266      0.00000
     12      12.3654      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7676      1.00000
      3      -7.7348      1.00000
      4      -4.9846      1.00000
      5      -1.6544      1.00000
      6       2.2743      1.00879
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0266      0.00000
     12      12.3654      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7676      1.00000
      3      -7.7348      1.00000
      4      -4.9846      1.00000
      5      -1.6544      1.00000
      6       2.2743      1.00879
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0266      0.00000
     12      12.3654      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0218      1.00000
      3      -6.9836      1.00000
      4      -4.2218      1.00000
      5      -0.9076      1.00000
      6       2.9793     -0.02517
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4705      0.00000
     12      11.1683      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0218      1.00000
      3      -6.9836      1.00000
      4      -4.2218      1.00000
      5      -0.9076      1.00000
      6       2.9793     -0.02517
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4705      0.00000
     12      11.1683      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0218      1.00000
      3      -6.9836      1.00000
      4      -4.2218      1.00000
      5      -0.9076      1.00000
      6       2.9793     -0.02517
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4705      0.00000
     12      11.1683      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7771      1.00000
      3      -5.7299      1.00000
      4      -2.9586      1.00000
      5       0.3129      1.00000
      6       3.8532     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7771      1.00000
      3      -5.7299      1.00000
      4      -2.9586      1.00000
      5       0.3129      1.00000
      6       3.8532     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7771      1.00000
      3      -5.7299      1.00000
      4      -2.9586      1.00000
      5       0.3129      1.00000
      6       3.8532     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0298      1.00000
      3      -3.9748      1.00000
      4      -1.2479      1.00000
      5       0.8188      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91972
      8       4.2814     -0.00000
      9       5.7575     -0.00000
     10       6.8251     -0.00000
     11       7.8879     -0.00000
     12       9.4547      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0298      1.00000
      3      -3.9748      1.00000
      4      -1.2479      1.00000
      5       0.8188      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91972
      8       4.2814     -0.00000
      9       5.7575     -0.00000
     10       6.8251     -0.00000
     11       7.8878     -0.00000
     12       9.4549      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0298      1.00000
      3      -3.9748      1.00000
      4      -1.2479      1.00000
      5       0.8188      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91972
      8       4.2814     -0.00000
      9       5.7575     -0.00000
     10       6.8251     -0.00000
     11       7.8878     -0.00000
     12       9.4565      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7845      1.00000
      3      -2.3375      1.00000
      4      -1.8271      1.00000
      5      -0.9838      1.00000
      6       0.9224      1.00000
      7       1.5128      1.00000
      8       3.8679     -0.00000
      9       4.2823     -0.00000
     10       6.7571     -0.00000
     11       7.6622     -0.00000
     12       9.8425      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7845      1.00000
      3      -2.3375      1.00000
      4      -1.8271      1.00000
      5      -0.9838      1.00000
      6       0.9224      1.00000
      7       1.5128      1.00000
      8       3.8679     -0.00000
      9       4.2823     -0.00000
     10       6.7571     -0.00000
     11       7.6622     -0.00000
     12       9.8425      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7845      1.00000
      3      -2.3375      1.00000
      4      -1.8271      1.00000
      5      -0.9838      1.00000
      6       0.9224      1.00000
      7       1.5128      1.00000
      8       3.8679     -0.00000
      9       4.2823     -0.00000
     10       6.7571     -0.00000
     11       7.6622     -0.00000
     12       9.8425      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2705      1.00000
      3      -7.2341      1.00000
      4      -4.4757      1.00000
      5      -1.1557      1.00000
      6       2.7504      0.18309
      7       5.1345     -0.00000
      8       7.1255     -0.00000
      9       7.2851     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2705      1.00000
      3      -7.2341      1.00000
      4      -4.4757      1.00000
      5      -1.1557      1.00000
      6       2.7504      0.18309
      7       5.1345     -0.00000
      8       7.1255     -0.00000
      9       7.2851     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.2390      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2705      1.00000
      3      -7.2341      1.00000
      4      -4.4757      1.00000
      5      -1.1557      1.00000
      6       2.7504      0.18309
      7       5.1345     -0.00000
      8       7.1255     -0.00000
      9       7.2851     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1843      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
      5      -0.1683      1.00000
      6       3.6303     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
      5      -0.1683      1.00000
      6       3.6303     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
      5      -0.1683      1.00000
      6       3.6303     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
      5      -0.1683      1.00000
      6       3.6303     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
      5      -0.1683      1.00000
      6       3.6303     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
      5      -0.1683      1.00000
      6       3.6303     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9620      1.00000
      5       1.2192      1.00000
      6       2.9079     -0.03533
      7       4.1563     -0.00000
      8       5.1820     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9620      1.00000
      5       1.2192      1.00000
      6       2.9079     -0.03533
      7       4.1563     -0.00000
      8       5.1820     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9620      1.00000
      5       1.2192      1.00000
      6       2.9079     -0.03533
      7       4.1563     -0.00000
      8       5.1820     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9620      1.00000
      5       1.2192      1.00000
      6       2.9079     -0.03533
      7       4.1563     -0.00000
      8       5.1820     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9620      1.00000
      5       1.2192      1.00000
      6       2.9079     -0.03533
      7       4.1563     -0.00000
      8       5.1820     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9620      1.00000
      5       1.2192      1.00000
      6       2.9079     -0.03533
      7       4.1563     -0.00000
      8       5.1820     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
      4      -0.7100      1.00000
      5      -0.0472      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00188
      8       3.3966     -0.00000
      9       5.3846     -0.00000
     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
      4      -0.7100      1.00000
      5      -0.0472      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00188
      8       3.3966     -0.00000
      9       5.3846     -0.00000
     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
      4      -0.7100      1.00000
      5      -0.0472      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00188
      8       3.3966     -0.00000
      9       5.3846     -0.00000
     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
      4      -0.7100      1.00000
      5      -0.0472      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00188
      8       3.3966     -0.00000
      9       5.3846     -0.00000
     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
      4      -0.7100      1.00000
      5      -0.0472      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00188
      8       3.3966     -0.00000
      9       5.3846     -0.00000
     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
      4      -0.7100      1.00000
      5      -0.0472      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00188
      8       3.3966     -0.00000
      9       5.3846     -0.00000
     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2717      1.00000
      5      -0.5626      1.00000
      6       0.2748      1.00000
      7       2.4890      1.01090
      8       2.8729     -0.02725
      9       5.3705     -0.00000
     10       5.8563     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2717      1.00000
      5      -0.5626      1.00000
      6       0.2748      1.00000
      7       2.4890      1.01090
      8       2.8729     -0.02725
      9       5.3705     -0.00000
     10       5.8563     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2717      1.00000
      5      -0.5626      1.00000
      6       0.2748      1.00000
      7       2.4890      1.01090
      8       2.8729     -0.02725
      9       5.3705     -0.00000
     10       5.8563     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2082      1.00000
      5       1.0308      1.00000
      6       4.3920     -0.00000
      7       5.1256     -0.00000
      8       5.6531     -0.00000
      9       6.3973     -0.00000
     10       6.5671     -0.00000
     11       7.1200     -0.00000
     12       8.0135     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2082      1.00000
      5       1.0308      1.00000
      6       4.3920     -0.00000
      7       5.1256     -0.00000
      8       5.6531     -0.00000
      9       6.3973     -0.00000
     10       6.5671     -0.00000
     11       7.1200     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0300      1.00000
      3      -4.9789      1.00000
      4      -2.2082      1.00000
      5       1.0308      1.00000
      6       4.3920     -0.00000
      7       5.1256     -0.00000
      8       5.6531     -0.00000
      9       6.3973     -0.00000
     10       6.5671     -0.00000
     11       7.1200     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59959
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59959
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59959
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59959
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59959
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59959
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
      7       2.1345      1.00052
      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
      7       2.1345      1.00052
      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
      7       2.1345      1.00052
      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
      7       2.1345      1.00052
      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
      7       2.1345      1.00052
      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
      7       2.1345      1.00052
      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2912      1.00000
      3      -1.2736      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1624      1.00101
      8       2.5905      0.80382
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9231     -0.00000
     12       6.8411     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2912      1.00000
      3      -1.2736      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1624      1.00101
      8       2.5905      0.80382
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9231     -0.00000
     12       6.8411     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2912      1.00000
      3      -1.2736      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1624      1.00101
      8       2.5905      0.80382
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9231     -0.00000
     12       6.8411     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0537      1.00000
      3      -0.8780      1.00000
      4      -0.8358      1.00000
      5       0.5902      1.00000
      6       0.7612      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9855     -0.00000
     10       4.3005     -0.00000
     11       4.6923     -0.00000
     12       6.7526     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0537      1.00000
      3      -0.8780      1.00000
      4      -0.8358      1.00000
      5       0.5902      1.00000
      6       0.7612      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9855     -0.00000
     10       4.3005     -0.00000
     11       4.6923     -0.00000
     12       6.7526     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0537      1.00000
      3      -0.8780      1.00000
      4      -0.8358      1.00000
      5       0.5902      1.00000
      6       0.7612      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9855     -0.00000
     10       4.3005     -0.00000
     11       4.6923     -0.00000
     12       6.7526     -0.00000
 Fermi energy:         2.6683681197

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3171      1.00000
      2     -10.0160      1.00000
      3      -7.9852      1.00000
      4      -5.2396      1.00000
      5      -1.9047      1.00000
      6       2.0279      1.00003
      7       4.5078     -0.00000
      8       6.5171     -0.00000
      9       6.6999     -0.00000
     10      10.8366      0.00000
     11      10.8463      0.00000
     12      15.5948      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7676      1.00000
      3      -7.7348      1.00000
      4      -4.9846      1.00000
      5      -1.6544      1.00000
      6       2.2743      1.00879
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0266      0.00000
     12      12.3654      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7676      1.00000
      3      -7.7348      1.00000
      4      -4.9846      1.00000
      5      -1.6544      1.00000
      6       2.2743      1.00879
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0266      0.00000
     12      12.3654      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7676      1.00000
      3      -7.7348      1.00000
      4      -4.9846      1.00000
      5      -1.6544      1.00000
      6       2.2743      1.00879
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0266      0.00000
     12      12.3654      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0218      1.00000
      3      -6.9836      1.00000
      4      -4.2218      1.00000
      5      -0.9076      1.00000
      6       2.9793     -0.02517
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4705      0.00000
     12      11.1683      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0218      1.00000
      3      -6.9836      1.00000
      4      -4.2218      1.00000
      5      -0.9076      1.00000
      6       2.9793     -0.02517
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4705      0.00000
     12      11.1683      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0218      1.00000
      3      -6.9836      1.00000
      4      -4.2218      1.00000
      5      -0.9076      1.00000
      6       2.9793     -0.02517
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4705      0.00000
     12      11.1683      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7771      1.00000
      3      -5.7299      1.00000
      4      -2.9586      1.00000
      5       0.3129      1.00000
      6       3.8532     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7771      1.00000
      3      -5.7299      1.00000
      4      -2.9586      1.00000
      5       0.3129      1.00000
      6       3.8532     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7771      1.00000
      3      -5.7299      1.00000
      4      -2.9586      1.00000
      5       0.3129      1.00000
      6       3.8532     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0298      1.00000
      3      -3.9748      1.00000
      4      -1.2479      1.00000
      5       0.8188      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91972
      8       4.2814     -0.00000
      9       5.7575     -0.00000
     10       6.8251     -0.00000
     11       7.8879     -0.00000
     12       9.4542      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0298      1.00000
      3      -3.9748      1.00000
      4      -1.2479      1.00000
      5       0.8188      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91972
      8       4.2814     -0.00000
      9       5.7575     -0.00000
     10       6.8251     -0.00000
     11       7.8878     -0.00000
     12       9.4547      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0298      1.00000
      3      -3.9748      1.00000
      4      -1.2479      1.00000
      5       0.8188      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91972
      8       4.2814     -0.00000
      9       5.7575     -0.00000
     10       6.8251     -0.00000
     11       7.8879     -0.00000
     12       9.4542      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7845      1.00000
      3      -2.3375      1.00000
      4      -1.8271      1.00000
      5      -0.9838      1.00000
      6       0.9224      1.00000
      7       1.5128      1.00000
      8       3.8679     -0.00000
      9       4.2823     -0.00000
     10       6.7571     -0.00000
     11       7.6622     -0.00000
     12       9.8425      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7845      1.00000
      3      -2.3375      1.00000
      4      -1.8271      1.00000
      5      -0.9838      1.00000
      6       0.9224      1.00000
      7       1.5128      1.00000
      8       3.8679     -0.00000
      9       4.2823     -0.00000
     10       6.7571     -0.00000
     11       7.6622     -0.00000
     12       9.8425      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7845      1.00000
      3      -2.3375      1.00000
      4      -1.8271      1.00000
      5      -0.9838      1.00000
      6       0.9224      1.00000
      7       1.5128      1.00000
      8       3.8679     -0.00000
      9       4.2823     -0.00000
     10       6.7571     -0.00000
     11       7.6622     -0.00000
     12       9.8425      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2705      1.00000
      3      -7.2341      1.00000
      4      -4.4757      1.00000
      5      -1.1557      1.00000
      6       2.7504      0.18309
      7       5.1345     -0.00000
      8       7.1255     -0.00000
      9       7.2851     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1827      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2705      1.00000
      3      -7.2341      1.00000
      4      -4.4757      1.00000
      5      -1.1557      1.00000
      6       2.7504      0.18309
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      9       7.2851     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1824      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2705      1.00000
      3      -7.2341      1.00000
      4      -4.4757      1.00000
      5      -1.1557      1.00000
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      9       7.2851     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1841      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
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      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4625      1.00000
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      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
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      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
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      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
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      5      -0.1683      1.00000
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      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
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      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
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      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
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      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4602      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
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      8       3.3966     -0.00000
      9       5.3846     -0.00000
     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
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     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
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     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
      3      -2.7353      1.00000
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     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
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     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7816      1.00000
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     10       6.6564     -0.00000
     11       7.3541     -0.00000
     12       8.2789      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
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     10       5.8563     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
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     10       5.8563     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
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     10       5.8563     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0300      1.00000
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     10       6.5671     -0.00000
     11       7.1200     -0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
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     10       6.5671     -0.00000
     11       7.1200     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0300      1.00000
      3      -4.9789      1.00000
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     10       6.5671     -0.00000
     11       7.1200     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
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      3      -3.2299      1.00000
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     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
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      8       4.2728     -0.00000
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     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
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      8       4.2728     -0.00000
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     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
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      5       1.5273      1.00000
      6       2.6448      0.59959
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     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
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      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2831      1.00000
      3      -3.2299      1.00000
      4      -0.5237      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59959
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      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5825     -0.00000
     11       6.6191     -0.00000
     12       7.3618     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
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      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
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      8       3.5752     -0.00000
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     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
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      8       3.5752     -0.00000
      9       4.4646     -0.00000
     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
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      6       1.6168      1.00000
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      8       3.5752     -0.00000
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     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
      7       2.1345      1.00052
      8       3.5752     -0.00000
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     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0431      1.00000
      3      -1.6002      1.00000
      4      -1.1064      1.00000
      5      -0.2568      1.00000
      6       1.6168      1.00000
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      8       3.5752     -0.00000
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     10       5.0811     -0.00000
     11       5.4928     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2912      1.00000
      3      -1.2736      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1624      1.00101
      8       2.5905      0.80382
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9231     -0.00000
     12       6.8411     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2912      1.00000
      3      -1.2736      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1624      1.00101
      8       2.5905      0.80382
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9231     -0.00000
     12       6.8411     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2912      1.00000
      3      -1.2736      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1624      1.00101
      8       2.5905      0.80382
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9231     -0.00000
     12       6.8411     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0537      1.00000
      3      -0.8780      1.00000
      4      -0.8358      1.00000
      5       0.5902      1.00000
      6       0.7612      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9855     -0.00000
     10       4.3005     -0.00000
     11       4.6923     -0.00000
     12       6.7526     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0537      1.00000
      3      -0.8780      1.00000
      4      -0.8358      1.00000
      5       0.5902      1.00000
      6       0.7612      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9855     -0.00000
     10       4.3005     -0.00000
     11       4.6923     -0.00000
     12       6.7526     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0537      1.00000
      3      -0.8780      1.00000
      4      -0.8358      1.00000
      5       0.5902      1.00000
      6       0.7612      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9855     -0.00000
     10       4.3005     -0.00000
     11       4.6923     -0.00000
     12       6.7526     -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
117.894 -62.954   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.954  33.618  -0.000   0.166   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.166   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.6731: real time     99.0270
    FORNL :  cpu time      0.1977: real time      0.1991
    FORCOR:  cpu time      1.2017: real time      1.2047
    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
 -----------------------------------------------------------------------------------------------
   -.147E-05 0.750E-06 0.155E+03   0.453E-13 0.256E-13 -.154E+03   0.179E-05 -.797E-06 -.899E+00
   -.838E-06 -.575E-08 0.510E+02   -.127E-12 -.760E-13 -.514E+02   0.845E-06 -.161E-07 0.454E+00
   0.783E-08 0.353E-06 -.510E+02   0.130E-12 0.739E-13 0.514E+02   -.798E-07 -.568E-06 -.444E+00
   -.153E-05 0.278E-06 -.155E+03   -.439E-13 -.241E-13 0.154E+03   0.168E-05 -.201E-06 0.886E+00
 -----------------------------------------------------------------------------------------------
   -.503E-05 0.890E-06 0.189E-01   0.416E-14 -.674E-15 0.000E+00   0.424E-05 -.158E-05 -.321E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.012687
      1.42873      0.82488      2.34448        -0.000001     -0.000000      0.005770
      2.85746      1.64976      4.69724         0.000001      0.000000      0.007670
      0.00000      0.00000      7.04400         0.000000      0.000000     -0.000753
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.015512


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92968143 eV

  energy  without entropy=      -10.92757237  energy(sigma->0) =      -10.92897841
 
 d Force = 0.4333097E-07[ 0.401E-07, 0.466E-07]  d Energy = 0.3161150E-05-0.312E-05
 d Force = 0.1106222E-02[ 0.111E-02, 0.111E-02]  d Ewald  = 0.1106222E-02 0.483E-11


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


    POTLOK:  cpu time      1.2001: real time      1.2030


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.447E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0196
 eigenvalue spectrum of G is  0.0196


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


    WAVPRE:  cpu time      0.0036: real time      0.0520
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0314: real time      0.0315
    POTLOK:  cpu time      1.2038: real time      1.2067
    EDDIAG:  cpu time    134.9871: real time    135.4853
    CHARGE:  cpu time      0.1030: real time      0.1035
 writing wavefunctions
     LOOP+:  cpu time   1189.9575: real time   1194.6244


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


    POTLOK:  cpu time      0.4096: real time      0.4109
    SETDIJ:  cpu time      0.7946: real time      0.7964
    TRIAL :  cpu time    134.9753: real time    135.4818
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1028: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.2861: real time    136.8731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3076963E-03  (-0.9051481E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025666 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26118737
  -exchange      EXHF   =        26.44285463
  -V(xc)+E(xc)   XCENC  =       -66.90893700
  PAW double counting   =     82825.10003843   -82744.33734678
  entropy T*S    EENTRO =        -0.00209733
  eigenvalues    EBANDS =       -34.53444812
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92937018 eV

  energy without entropy =      -10.92727284  energy(sigma->0) =      -10.92867107
  exchange ACFDT corr.  =        -0.00336168  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4105
    SETDIJ:  cpu time      0.7915: real time      0.7932
    TRIAL :  cpu time    134.5167: real time    135.0164
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    135.8222: real time    136.3256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2432115E-03  ( 0.1993556E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025667 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26367371
  -exchange      EXHF   =        26.44287104
  -V(xc)+E(xc)   XCENC  =       -66.90892996
  PAW double counting   =     82825.42139349   -82744.65872272
  entropy T*S    EENTRO =        -0.00209611
  eigenvalues    EBANDS =       -34.53220960
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92961339 eV

  energy without entropy =      -10.92751728  energy(sigma->0) =      -10.92891469
  exchange ACFDT corr.  =        -0.00336007  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7932: real time      0.7948
    TRIAL :  cpu time    134.7200: real time    135.2254
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.0272: real time    136.5359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2260548E-04  (-0.2548908E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025667 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26617843
  -exchange      EXHF   =        26.44288569
  -V(xc)+E(xc)   XCENC  =       -66.90892318
  PAW double counting   =     82825.61160236   -82744.84894151
  entropy T*S    EENTRO =        -0.00209543
  eigenvalues    EBANDS =       -34.52969501
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959078 eV

  energy without entropy =      -10.92749535  energy(sigma->0) =      -10.92889230
  exchange ACFDT corr.  =        -0.00335932  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7912: real time      0.7929
    TRIAL :  cpu time    135.3613: real time    135.8658
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1032: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    136.6675: real time    137.1754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7869623E-04  ( 0.1040310E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025666 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26707270
  -exchange      EXHF   =        26.44288795
  -V(xc)+E(xc)   XCENC  =       -66.90892198
  PAW double counting   =     82825.81457086   -82745.05190751
  entropy T*S    EENTRO =        -0.00209547
  eigenvalues    EBANDS =       -34.52888608
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966948 eV

  energy without entropy =      -10.92757401  energy(sigma->0) =      -10.92897099
  exchange ACFDT corr.  =        -0.00335899  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7935: real time      0.7953
    TRIAL :  cpu time    135.0043: real time    135.5072
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.3122: real time    136.8186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1268693E-04  (-0.7065499E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025665 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26663868
  -exchange      EXHF   =        26.44287896
  -V(xc)+E(xc)   XCENC  =       -66.90892348
  PAW double counting   =     82826.07526901   -82745.31260544
  entropy T*S    EENTRO =        -0.00209575
  eigenvalues    EBANDS =       -34.52929711
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965679 eV

  energy without entropy =      -10.92756104  energy(sigma->0) =      -10.92895821
  exchange ACFDT corr.  =        -0.00335905  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7924: real time      0.7942
    TRIAL :  cpu time    134.8701: real time    135.3780
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    136.1773: real time    136.6886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405732E-04  ( 0.3475087E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025663 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26593446
  -exchange      EXHF   =        26.44286685
  -V(xc)+E(xc)   XCENC  =       -66.90892668
  PAW double counting   =     82826.40689971   -82745.64424614
  entropy T*S    EENTRO =        -0.00209628
  eigenvalues    EBANDS =       -34.52999978
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968085 eV

  energy without entropy =      -10.92758457  energy(sigma->0) =      -10.92898209
  exchange ACFDT corr.  =        -0.00335917  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7928: real time      0.7942
    TRIAL :  cpu time    134.5584: real time    135.0861
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    135.8656: real time    136.3965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4721765E-05  (-0.1926610E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025661 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26566432
  -exchange      EXHF   =        26.44285838
  -V(xc)+E(xc)   XCENC  =       -66.90892853
  PAW double counting   =     82826.72789082   -82745.96523442
  entropy T*S    EENTRO =        -0.00209678
  eigenvalues    EBANDS =       -34.53025718
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967613 eV

  energy without entropy =      -10.92757935  energy(sigma->0) =      -10.92897720
  exchange ACFDT corr.  =        -0.00335950  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7934: real time      0.7949
    TRIAL :  cpu time    135.3899: real time    135.9160
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    134.9182: real time    135.4291
    CHARGE:  cpu time      0.1026: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    271.6157: real time    272.6559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7191962E-05  ( 0.1035561E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025659 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.66232225
  -Hartree energ DENC   =      -501.26571492
  -exchange      EXHF   =        26.44285337
  -V(xc)+E(xc)   XCENC  =       -66.90892957
  PAW double counting   =     82827.04600858   -82746.28335405
  entropy T*S    EENTRO =        -0.00209714
  eigenvalues    EBANDS =       -34.53020660
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968332 eV

  energy without entropy =      -10.92758618  energy(sigma->0) =      -10.92898427
  exchange ACFDT corr.  =        -0.00335983  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1338


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3754       2 -70.4133       3 -70.4173       4 -70.3855
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7851     alpha+bet : -8.1680

 Fermi energy:         2.6682881499

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3171      1.00000
      2     -10.0164      1.00000
      3      -7.9850      1.00000
      4      -5.2399      1.00000
      5      -1.9048      1.00000
      6       2.0275      1.00003
      7       4.5079     -0.00000
      8       6.5171     -0.00000
      9       6.7000     -0.00000
     10      10.8366      0.00000
     11      10.8464      0.00000
     12      15.5951      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7680      1.00000
      3      -7.7347      1.00000
      4      -4.9848      1.00000
      5      -1.6545      1.00000
      6       2.2740      1.00876
      7       4.7191     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7680      1.00000
      3      -7.7347      1.00000
      4      -4.9848      1.00000
      5      -1.6545      1.00000
      6       2.2740      1.00876
      7       4.7191     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7680      1.00000
      3      -7.7347      1.00000
      4      -4.9848      1.00000
      5      -1.6545      1.00000
      6       2.2740      1.00876
      7       4.7191     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0222      1.00000
      3      -6.9834      1.00000
      4      -4.2220      1.00000
      5      -0.9077      1.00000
      6       2.9789     -0.02521
      7       5.3343     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4701      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0222      1.00000
      3      -6.9834      1.00000
      4      -4.2220      1.00000
      5      -0.9077      1.00000
      6       2.9789     -0.02521
      7       5.3343     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4701      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0222      1.00000
      3      -6.9834      1.00000
      4      -4.2220      1.00000
      5      -0.9077      1.00000
      6       2.9789     -0.02521
      7       5.3343     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4701      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7775      1.00000
      3      -5.7298      1.00000
      4      -2.9588      1.00000
      5       0.3128      1.00000
      6       3.8531     -0.00000
      7       4.8043     -0.00000
      8       5.8546     -0.00000
      9       6.4573     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7775      1.00000
      3      -5.7298      1.00000
      4      -2.9588      1.00000
      5       0.3128      1.00000
      6       3.8531     -0.00000
      7       4.8043     -0.00000
      8       5.8546     -0.00000
      9       6.4573     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7775      1.00000
      3      -5.7298      1.00000
      4      -2.9588      1.00000
      5       0.3128      1.00000
      6       3.8531     -0.00000
      7       4.8043     -0.00000
      8       5.8546     -0.00000
      9       6.4573     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0303      1.00000
      3      -3.9747      1.00000
      4      -1.2481      1.00000
      5       0.8188      1.00000
      6       1.9926      1.00001
      7       2.5482      0.92004
      8       4.2815     -0.00000
      9       5.7572     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4546      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0303      1.00000
      3      -3.9747      1.00000
      4      -1.2481      1.00000
      5       0.8188      1.00000
      6       1.9926      1.00001
      7       2.5482      0.92005
      8       4.2815     -0.00000
      9       5.7572     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4547      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0303      1.00000
      3      -3.9747      1.00000
      4      -1.2481      1.00000
      5       0.8188      1.00000
      6       1.9926      1.00001
      7       2.5482      0.92005
      8       4.2815     -0.00000
      9       5.7572     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4560      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7850      1.00000
      3      -2.3374      1.00000
      4      -1.8270      1.00000
      5      -0.9842      1.00000
      6       0.9225      1.00000
      7       1.5127      1.00000
      8       3.8678     -0.00000
      9       4.2822     -0.00000
     10       6.7570     -0.00000
     11       7.6619     -0.00000
     12       9.8425      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7850      1.00000
      3      -2.3374      1.00000
      4      -1.8270      1.00000
      5      -0.9842      1.00000
      6       0.9225      1.00000
      7       1.5127      1.00000
      8       3.8678     -0.00000
      9       4.2822     -0.00000
     10       6.7570     -0.00000
     11       7.6619     -0.00000
     12       9.8425      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7850      1.00000
      3      -2.3374      1.00000
      4      -1.8270      1.00000
      5      -0.9842      1.00000
      6       0.9225      1.00000
      7       1.5127      1.00000
      8       3.8678     -0.00000
      9       4.2822     -0.00000
     10       6.7570     -0.00000
     11       7.6619     -0.00000
     12       9.8425      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2709      1.00000
      3      -7.2340      1.00000
      4      -4.4759      1.00000
      5      -1.1558      1.00000
      6       2.7501      0.18372
      7       5.1346     -0.00000
      8       7.1256     -0.00000
      9       7.2851     -0.00000
     10      10.4625      0.00000
     11      10.4852      0.00000
     12      11.1821      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2709      1.00000
      3      -7.2340      1.00000
      4      -4.4759      1.00000
      5      -1.1558      1.00000
      6       2.7501      0.18372
      7       5.1346     -0.00000
      8       7.1256     -0.00000
      9       7.2851     -0.00000
     10      10.4625      0.00000
     11      10.4852      0.00000
     12      11.2389      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2709      1.00000
      3      -7.2340      1.00000
      4      -4.4759      1.00000
      5      -1.1558      1.00000
      6       2.7501      0.18372
      7       5.1346     -0.00000
      8       7.1256     -0.00000
      9       7.2851     -0.00000
     10      10.4625      0.00000
     11      10.4852      0.00000
     12      11.1836      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5487      1.00000
      3      -2.3597      1.00000
      4      -2.2721      1.00000
      5      -0.5625      1.00000
      6       0.2750      1.00000
      7       2.4888      1.01093
      8       2.8726     -0.02725
      9       5.3705     -0.00000
     10       5.8562     -0.00000
     11       7.0035     -0.00000
     12       8.1169     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5487      1.00000
      3      -2.3597      1.00000
      4      -2.2721      1.00000
      5      -0.5625      1.00000
      6       0.2750      1.00000
      7       2.4888      1.01093
      8       2.8726     -0.02725
      9       5.3705     -0.00000
     10       5.8562     -0.00000
     11       7.0035     -0.00000
     12       8.1169     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5487      1.00000
      3      -2.3597      1.00000
      4      -2.2721      1.00000
      5      -0.5625      1.00000
      6       0.2750      1.00000
      7       2.4888      1.01093
      8       2.8726     -0.02725
      9       5.3705     -0.00000
     10       5.8562     -0.00000
     11       7.0035     -0.00000
     12       8.1169     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0304      1.00000
      3      -4.9788      1.00000
      4      -2.2084      1.00000
      5       1.0308      1.00000
      6       4.3919     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3969     -0.00000
     10       6.5665     -0.00000
     11       7.1201     -0.00000
     12       8.0135     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0304      1.00000
      3      -4.9788      1.00000
      4      -2.2084      1.00000
      5       1.0308      1.00000
      6       4.3919     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3969     -0.00000
     10       6.5665     -0.00000
     11       7.1201     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0304      1.00000
      3      -4.9788      1.00000
      4      -2.2084      1.00000
      5       1.0308      1.00000
      6       4.3919     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3969     -0.00000
     10       6.5665     -0.00000
     11       7.1201     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2917      1.00000
      3      -1.2734      1.00000
      4       0.6895      1.00000
      5       0.7819      1.00000
      6       1.3424      1.00000
      7       2.1620      1.00101
      8       2.5902      0.80421
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9231     -0.00000
     12       6.8409     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2917      1.00000
      3      -1.2734      1.00000
      4       0.6895      1.00000
      5       0.7819      1.00000
      6       1.3424      1.00000
      7       2.1620      1.00101
      8       2.5902      0.80421
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9231     -0.00000
     12       6.8409     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2917      1.00000
      3      -1.2734      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3424      1.00000
      7       2.1620      1.00101
      8       2.5902      0.80421
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9231     -0.00000
     12       6.8409     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0536      1.00000
      3      -0.8784      1.00000
      4      -0.8363      1.00000
      5       0.5903      1.00000
      6       0.7613      1.00000
      7       1.6347      1.00000
      8       1.8620      1.00000
      9       3.9855     -0.00000
     10       4.3003     -0.00000
     11       4.6921     -0.00000
     12       6.7524     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0536      1.00000
      3      -0.8784      1.00000
      4      -0.8363      1.00000
      5       0.5903      1.00000
      6       0.7613      1.00000
      7       1.6347      1.00000
      8       1.8620      1.00000
      9       3.9855     -0.00000
     10       4.3003     -0.00000
     11       4.6921     -0.00000
     12       6.7524     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0536      1.00000
      3      -0.8784      1.00000
      4      -0.8363      1.00000
      5       0.5903      1.00000
      6       0.7613      1.00000
      7       1.6347      1.00000
      8       1.8620      1.00000
      9       3.9855     -0.00000
     10       4.3003     -0.00000
     11       4.6921     -0.00000
     12       6.7524     -0.00000
 Fermi energy:         2.6682881499

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3171      1.00000
      2     -10.0164      1.00000
      3      -7.9850      1.00000
      4      -5.2399      1.00000
      5      -1.9048      1.00000
      6       2.0275      1.00003
      7       4.5079     -0.00000
      8       6.5171     -0.00000
      9       6.7000     -0.00000
     10      10.8366      0.00000
     11      10.8464      0.00000
     12      15.5954      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7680      1.00000
      3      -7.7347      1.00000
      4      -4.9848      1.00000
      5      -1.6545      1.00000
      6       2.2740      1.00876
      7       4.7191     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7680      1.00000
      3      -7.7347      1.00000
      4      -4.9848      1.00000
      5      -1.6545      1.00000
      6       2.2740      1.00876
      7       4.7191     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0690      1.00000
      2      -9.7680      1.00000
      3      -7.7347      1.00000
      4      -4.9848      1.00000
      5      -1.6545      1.00000
      6       2.2740      1.00876
      7       4.7191     -0.00000
      8       6.7235     -0.00000
      9       6.9010     -0.00000
     10      10.9710      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0222      1.00000
      3      -6.9834      1.00000
      4      -4.2220      1.00000
      5      -0.9077      1.00000
      6       2.9789     -0.02521
      7       5.3343     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4701      0.00000
     12      11.1684      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0222      1.00000
      3      -6.9834      1.00000
      4      -4.2220      1.00000
      5      -0.9077      1.00000
      6       2.9789     -0.02521
      7       5.3343     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4701      0.00000
     12      11.1684      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3244      1.00000
      2      -9.0222      1.00000
      3      -6.9834      1.00000
      4      -4.2220      1.00000
      5      -0.9077      1.00000
      6       2.9789     -0.02521
      7       5.3343     -0.00000
      8       7.2772     -0.00000
      9       7.4456     -0.00000
     10       8.6237      0.00000
     11       9.4701      0.00000
     12      11.1684      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7775      1.00000
      3      -5.7298      1.00000
      4      -2.9588      1.00000
      5       0.3128      1.00000
      6       3.8531     -0.00000
      7       4.8043     -0.00000
      8       5.8546     -0.00000
      9       6.4573     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7775      1.00000
      3      -5.7298      1.00000
      4      -2.9588      1.00000
      5       0.3128      1.00000
      6       3.8531     -0.00000
      7       4.8043     -0.00000
      8       5.8546     -0.00000
      9       6.4573     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7775      1.00000
      3      -5.7298      1.00000
      4      -2.9588      1.00000
      5       0.3128      1.00000
      6       3.8531     -0.00000
      7       4.8043     -0.00000
      8       5.8546     -0.00000
      9       6.4573     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6488      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0303      1.00000
      3      -3.9747      1.00000
      4      -1.2481      1.00000
      5       0.8188      1.00000
      6       1.9926      1.00001
      7       2.5482      0.92005
      8       4.2815     -0.00000
      9       5.7572     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4542      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0303      1.00000
      3      -3.9747      1.00000
      4      -1.2481      1.00000
      5       0.8188      1.00000
      6       1.9926      1.00001
      7       2.5482      0.92005
      8       4.2815     -0.00000
      9       5.7572     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4546      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0303      1.00000
      3      -3.9747      1.00000
      4      -1.2481      1.00000
      5       0.8188      1.00000
      6       1.9926      1.00001
      7       2.5482      0.92005
      8       4.2815     -0.00000
      9       5.7572     -0.00000
     10       6.8249     -0.00000
     11       7.8880     -0.00000
     12       9.4542      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7850      1.00000
      3      -2.3374      1.00000
      4      -1.8270      1.00000
      5      -0.9842      1.00000
      6       0.9225      1.00000
      7       1.5127      1.00000
      8       3.8678     -0.00000
      9       4.2822     -0.00000
     10       6.7570     -0.00000
     11       7.6619     -0.00000
     12       9.8425      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7850      1.00000
      3      -2.3374      1.00000
      4      -1.8270      1.00000
      5      -0.9842      1.00000
      6       0.9225      1.00000
      7       1.5127      1.00000
      8       3.8678     -0.00000
      9       4.2822     -0.00000
     10       6.7570     -0.00000
     11       7.6619     -0.00000
     12       9.8425      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0825      1.00000
      2      -3.7850      1.00000
      3      -2.3374      1.00000
      4      -1.8270      1.00000
      5      -0.9842      1.00000
      6       0.9225      1.00000
      7       1.5127      1.00000
      8       3.8678     -0.00000
      9       4.2822     -0.00000
     10       6.7570     -0.00000
     11       7.6619     -0.00000
     12       9.8425      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2709      1.00000
      3      -7.2340      1.00000
      4      -4.4759      1.00000
      5      -1.1558      1.00000
      6       2.7501      0.18372
      7       5.1346     -0.00000
      8       7.1256     -0.00000
      9       7.2851     -0.00000
     10      10.4625      0.00000
     11      10.4852      0.00000
     12      11.1823      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2709      1.00000
      3      -7.2340      1.00000
      4      -4.4759      1.00000
      5      -1.1558      1.00000
      6       2.7501      0.18372
      7       5.1346     -0.00000
      8       7.1256     -0.00000
      9       7.2851     -0.00000
     10      10.4625      0.00000
     11      10.4852      0.00000
     12      11.1821      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2709      1.00000
      3      -7.2340      1.00000
      4      -4.4759      1.00000
      5      -1.1558      1.00000
      6       2.7501      0.18372
      7       5.1346     -0.00000
      8       7.1256     -0.00000
      9       7.2851     -0.00000
     10      10.4625      0.00000
     11      10.4852      0.00000
     12      11.1834      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1443      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5792      1.00000
      2      -8.2759      1.00000
      3      -6.2318      1.00000
      4      -3.4627      1.00000
      5      -0.1684      1.00000
      6       3.6300     -0.00000
      7       5.8482     -0.00000
      8       6.7189     -0.00000
      9       7.7315     -0.00000
     10       7.9471     -0.00000
     11       8.2542      0.00000
     12       9.1444      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7803      1.00000
      3      -4.7271      1.00000
      4      -1.9622      1.00000
      5       1.2191      1.00000
      6       2.9079     -0.03534
      7       4.1559     -0.00000
      8       5.1817     -0.00000
      9       6.0584     -0.00000
     10       7.2147     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0865      1.00000
      2      -4.7820      1.00000
      3      -2.7352      1.00000
      4      -0.7100      1.00000
      5      -0.0475      1.00000
      6       1.0173      1.00000
      7       2.8387     -0.00218
      8       3.3966     -0.00000
      9       5.3844     -0.00000
     10       6.6562     -0.00000
     11       7.3539     -0.00000
     12       8.2789      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5487      1.00000
      3      -2.3597      1.00000
      4      -2.2721      1.00000
      5      -0.5625      1.00000
      6       0.2750      1.00000
      7       2.4888      1.01093
      8       2.8726     -0.02725
      9       5.3705     -0.00000
     10       5.8562     -0.00000
     11       7.0035     -0.00000
     12       8.1169     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5487      1.00000
      3      -2.3597      1.00000
      4      -2.2721      1.00000
      5      -0.5625      1.00000
      6       0.2750      1.00000
      7       2.4888      1.01093
      8       2.8726     -0.02725
      9       5.3705     -0.00000
     10       5.8562     -0.00000
     11       7.0035     -0.00000
     12       8.1169     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5487      1.00000
      3      -2.3597      1.00000
      4      -2.2721      1.00000
      5      -0.5625      1.00000
      6       0.2750      1.00000
      7       2.4888      1.01093
      8       2.8726     -0.02725
      9       5.3705     -0.00000
     10       5.8562     -0.00000
     11       7.0035     -0.00000
     12       8.1169     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0304      1.00000
      3      -4.9788      1.00000
      4      -2.2084      1.00000
      5       1.0308      1.00000
      6       4.3919     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3969     -0.00000
     10       6.5665     -0.00000
     11       7.1201     -0.00000
     12       8.0135     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0304      1.00000
      3      -4.9788      1.00000
      4      -2.2084      1.00000
      5       1.0308      1.00000
      6       4.3919     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3969     -0.00000
     10       6.5665     -0.00000
     11       7.1201     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0304      1.00000
      3      -4.9788      1.00000
      4      -2.2084      1.00000
      5       1.0308      1.00000
      6       4.3919     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3969     -0.00000
     10       6.5665     -0.00000
     11       7.1201     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59927
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5890      1.00000
      2      -5.2836      1.00000
      3      -3.2297      1.00000
      4      -0.5239      1.00000
      5       1.5273      1.00000
      6       2.6446      0.59926
      7       3.2165     -0.00037
      8       4.2729     -0.00000
      9       4.8065     -0.00000
     10       5.5822     -0.00000
     11       6.6187     -0.00000
     12       7.3618     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3358      1.00000
      2      -3.0436      1.00000
      3      -1.6002      1.00000
      4      -1.1063      1.00000
      5      -0.2571      1.00000
      6       1.6169      1.00000
      7       2.1344      1.00053
      8       3.5752     -0.00000
      9       4.4643     -0.00000
     10       5.0811     -0.00000
     11       5.4924     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2917      1.00000
      3      -1.2734      1.00000
      4       0.6895      1.00000
      5       0.7819      1.00000
      6       1.3424      1.00000
      7       2.1620      1.00101
      8       2.5902      0.80421
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9231     -0.00000
     12       6.8409     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2917      1.00000
      3      -1.2734      1.00000
      4       0.6895      1.00000
      5       0.7819      1.00000
      6       1.3424      1.00000
      7       2.1620      1.00101
      8       2.5902      0.80421
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9231     -0.00000
     12       6.8409     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2917      1.00000
      3      -1.2734      1.00000
      4       0.6894      1.00000
      5       0.7819      1.00000
      6       1.3424      1.00000
      7       2.1620      1.00101
      8       2.5902      0.80421
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9231     -0.00000
     12       6.8409     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0536      1.00000
      3      -0.8784      1.00000
      4      -0.8363      1.00000
      5       0.5903      1.00000
      6       0.7613      1.00000
      7       1.6347      1.00000
      8       1.8620      1.00000
      9       3.9855     -0.00000
     10       4.3003     -0.00000
     11       4.6921     -0.00000
     12       6.7524     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1310      1.00000
      2      -2.0536      1.00000
      3      -0.8784      1.00000
      4      -0.8363      1.00000
      5       0.5903      1.00000
      6       0.7613      1.00000
      7       1.6347      1.00000
      8       1.8620      1.00000
      9       3.9855     -0.00000
     10       4.3003     -0.00000
     11       4.6921     -0.00000
     12       6.7524     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0536      1.00000
      3      -0.8784      1.00000
      4      -0.8363      1.00000
      5       0.5903      1.00000
      6       0.7613      1.00000
      7       1.6347      1.00000
      8       1.8620      1.00000
      9       3.9855     -0.00000
     10       4.3003     -0.00000
     11       4.6921     -0.00000
     12       6.7524     -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 -62.959   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.959  33.620  -0.000   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     98.5758: real time     98.9417
    FORNL :  cpu time      0.1984: real time      0.1997
    FORCOR:  cpu time      1.2025: real time      1.2052
    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
 -----------------------------------------------------------------------------------------------
   -.338E-05 0.676E-06 0.155E+03   0.483E-13 0.283E-13 -.154E+03   0.395E-05 -.705E-06 -.898E+00
   -.787E-06 0.901E-07 0.509E+02   -.137E-12 -.813E-13 -.514E+02   0.952E-06 -.137E-06 0.455E+00
   -.307E-07 0.370E-06 -.510E+02   0.138E-12 0.794E-13 0.514E+02   0.269E-06 -.494E-06 -.446E+00
   -.348E-05 0.435E-06 -.155E+03   -.455E-13 -.271E-13 0.154E+03   0.393E-05 -.365E-06 0.889E+00
 -----------------------------------------------------------------------------------------------
   -.987E-05 0.658E-06 -.233E-01   0.416E-14 -.674E-15 0.000E+00   0.910E-05 -.170E-05 -.663E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.004530
      1.42873      0.82488      2.34458        -0.000001     -0.000000     -0.002413
      2.85746      1.64976      4.69761         0.000001      0.000000     -0.002128
      0.00000      0.00000      7.04410         0.000000      0.000000      0.009071
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.023414


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92968332 eV

  energy  without entropy=      -10.92758618  energy(sigma->0) =      -10.92898427
 
 d Force = 0.1571740E-05[-0.171E-06, 0.331E-05]  d Energy = 0.1888152E-05-0.316E-06
 d Force = 0.2848389E-01[ 0.285E-01, 0.285E-01]  d Ewald  = 0.2848389E-01-0.472E-11


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


    POTLOK:  cpu time      1.2015: real time      1.2043


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.447E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9793
 eigenvalue spectrum of G is  0.0025  1.9560


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


    WAVPRE:  cpu time      0.0044: real time      0.0577
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0295: real time      0.0296
    POTLOK:  cpu time      1.2009: real time      1.2035
    EDDIAG:  cpu time    134.9403: real time    135.4462
    CHARGE:  cpu time      0.1030: real time      0.1035
 writing wavefunctions
     LOOP+:  cpu time   1462.6952: real time   1468.5421


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4109
    SETDIJ:  cpu time      0.7944: real time      0.7958
    TRIAL :  cpu time    135.3234: real time    135.8272
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    136.6366: real time    137.2137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5680472E-03  (-0.1673814E-02)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0025660 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.25936184
  -exchange      EXHF   =        26.44272746
  -V(xc)+E(xc)   XCENC  =       -66.90896482
  PAW double counting   =     82826.63300889   -82745.87031593
  entropy T*S    EENTRO =        -0.00211915
  eigenvalues    EBANDS =       -34.52159956
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92910808 eV

  energy without entropy =      -10.92698893  energy(sigma->0) =      -10.92840170
  exchange ACFDT corr.  =        -0.00337337  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4107
    SETDIJ:  cpu time      0.7918: real time      0.7934
    TRIAL :  cpu time    135.5079: real time    136.0114
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time    136.8147: real time    137.3217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4464570E-03  ( 0.3453284E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0025659 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.25482171
  -exchange      EXHF   =        26.44267787
  -V(xc)+E(xc)   XCENC  =       -66.90898297
  PAW double counting   =     82826.66679780   -82745.90411429
  entropy T*S    EENTRO =        -0.00212141
  eigenvalues    EBANDS =       -34.52650773
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92955454 eV

  energy without entropy =      -10.92743313  energy(sigma->0) =      -10.92884740
  exchange ACFDT corr.  =        -0.00337412  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7945: real time      0.7959
    TRIAL :  cpu time    135.5593: real time    136.0612
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.8686: real time    137.3738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3896140E-04  (-0.4677400E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025660 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.25090215
  -exchange      EXHF   =        26.44262942
  -V(xc)+E(xc)   XCENC  =       -66.90900070
  PAW double counting   =     82826.61051864   -82745.84783634
  entropy T*S    EENTRO =        -0.00212230
  eigenvalues    EBANDS =       -34.53031870
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92951558 eV

  energy without entropy =      -10.92739327  energy(sigma->0) =      -10.92880814
  exchange ACFDT corr.  =        -0.00337561  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7937: real time      0.7952
    TRIAL :  cpu time    135.8567: real time    136.3654
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1033: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.1657: real time    137.6776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424718E-03  ( 0.1965652E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025661 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.24936835
  -exchange      EXHF   =        26.44260790
  -V(xc)+E(xc)   XCENC  =       -66.90900935
  PAW double counting   =     82826.69570355   -82745.93303283
  entropy T*S    EENTRO =        -0.00212265
  eigenvalues    EBANDS =       -34.53195231
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965805 eV

  energy without entropy =      -10.92753539  energy(sigma->0) =      -10.92895050
  exchange ACFDT corr.  =        -0.00337601  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7930: real time      0.7944
    TRIAL :  cpu time    135.1834: real time    135.6696
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.4909: real time    136.9801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2380158E-04  (-0.1293517E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025662 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.24990638
  -exchange      EXHF   =        26.44261255
  -V(xc)+E(xc)   XCENC  =       -66.90900853
  PAW double counting   =     82826.73584835   -82745.97318160
  entropy T*S    EENTRO =        -0.00212236
  eigenvalues    EBANDS =       -34.53139162
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963425 eV

  energy without entropy =      -10.92751188  energy(sigma->0) =      -10.92892679
  exchange ACFDT corr.  =        -0.00337625  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4110
    SETDIJ:  cpu time      0.7908: real time      0.7925
    TRIAL :  cpu time    134.7664: real time    135.2596
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1028: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time    136.0721: real time    136.5687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4511698E-04  ( 0.6823158E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025663 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.25099304
  -exchange      EXHF   =        26.44262788
  -V(xc)+E(xc)   XCENC  =       -66.90900398
  PAW double counting   =     82826.83799897   -82746.07534212
  entropy T*S    EENTRO =        -0.00212194
  eigenvalues    EBANDS =       -34.53036036
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967936 eV

  energy without entropy =      -10.92755742  energy(sigma->0) =      -10.92897205
  exchange ACFDT corr.  =        -0.00337609  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4110: real time      0.4124
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time    135.0778: real time    135.5671
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.3869: real time    136.8798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9733817E-05  (-0.3554481E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025663 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.25175395
  -exchange      EXHF   =        26.44264154
  -V(xc)+E(xc)   XCENC  =       -66.90899931
  PAW double counting   =     82826.93798503   -82746.17532932
  entropy T*S    EENTRO =        -0.00212149
  eigenvalues    EBANDS =       -34.52960733
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966963 eV

  energy without entropy =      -10.92754814  energy(sigma->0) =      -10.92896247
  exchange ACFDT corr.  =        -0.00337583  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7924: real time      0.7941
    TRIAL :  cpu time    134.6503: real time    135.1356
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    135.9574: real time    136.4461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411462E-04  ( 0.1910332E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025663 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.25201375
  -exchange      EXHF   =        26.44264940
  -V(xc)+E(xc)   XCENC  =       -66.90899638
  PAW double counting   =     82827.05109672   -82746.28844450
  entropy T*S    EENTRO =        -0.00212130
  eigenvalues    EBANDS =       -34.52936939
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968374 eV

  energy without entropy =      -10.92756244  energy(sigma->0) =      -10.92897664
  exchange ACFDT corr.  =        -0.00337551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4103
    SETDIJ:  cpu time      0.7913: real time      0.7929
    TRIAL :  cpu time    135.1899: real time    135.6736
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.8201: real time    136.3134
    CHARGE:  cpu time      0.1031: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    272.3159: real time    273.2962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3500402E-05  (-0.9516710E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025662 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.64808249
  -Hartree energ DENC   =      -501.25205074
  -exchange      EXHF   =        26.44265183
  -V(xc)+E(xc)   XCENC  =       -66.90899516
  PAW double counting   =     82827.14592523   -82746.38327358
  entropy T*S    EENTRO =        -0.00212130
  eigenvalues    EBANDS =       -34.52933263
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968024 eV

  energy without entropy =      -10.92755895  energy(sigma->0) =      -10.92897314
  exchange ACFDT corr.  =        -0.00337539  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1487


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3938       2 -70.4215       3 -70.4091       4 -70.3670
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7851     alpha+bet : -8.1680

 Fermi energy:         2.6683438029

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3172      1.00000
      2     -10.0159      1.00000
      3      -7.9852      1.00000
      4      -5.2400      1.00000
      5      -1.9049      1.00000
      6       2.0274      1.00003
      7       4.5077     -0.00000
      8       6.5171     -0.00000
      9       6.6998     -0.00000
     10      10.8364      0.00000
     11      10.8464      0.00000
     12      15.5951      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0691      1.00000
      2      -9.7675      1.00000
      3      -7.7349      1.00000
      4      -4.9849      1.00000
      5      -1.6546      1.00000
      6       2.2738      1.00873
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9009     -0.00000
     10      10.9709      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0691      1.00000
      2      -9.7675      1.00000
      3      -7.7349      1.00000
      4      -4.9849      1.00000
      5      -1.6546      1.00000
      6       2.2738      1.00873
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9009     -0.00000
     10      10.9709      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0691      1.00000
      2      -9.7675      1.00000
      3      -7.7349      1.00000
      4      -4.9849      1.00000
      5      -1.6546      1.00000
      6       2.2738      1.00873
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9009     -0.00000
     10      10.9709      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2221      1.00000
      5      -0.9078      1.00000
      6       2.9788     -0.02527
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6236      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2221      1.00000
      5      -0.9078      1.00000
      6       2.9788     -0.02527
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6236      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2221      1.00000
      5      -0.9078      1.00000
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      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6236      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7770      1.00000
      3      -5.7300      1.00000
      4      -2.9589      1.00000
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     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7770      1.00000
      3      -5.7300      1.00000
      4      -2.9589      1.00000
      5       0.3127      1.00000
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      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7770      1.00000
      3      -5.7300      1.00000
      4      -2.9589      1.00000
      5       0.3127      1.00000
      6       3.8530     -0.00000
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      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0297      1.00000
      3      -3.9749      1.00000
      4      -1.2482      1.00000
      5       0.8187      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91961
      8       4.2814     -0.00000
      9       5.7572     -0.00000
     10       6.8248     -0.00000
     11       7.8878     -0.00000
     12       9.4544      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0297      1.00000
      3      -3.9749      1.00000
      4      -1.2482      1.00000
      5       0.8187      1.00000
      6       1.9928      1.00001
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      8       4.2814     -0.00000
      9       5.7572     -0.00000
     10       6.8248     -0.00000
     11       7.8878     -0.00000
     12       9.4544      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0297      1.00000
      3      -3.9749      1.00000
      4      -1.2482      1.00000
      5       0.8187      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91961
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      9       5.7572     -0.00000
     10       6.8248     -0.00000
     11       7.8878     -0.00000
     12       9.4554      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0826      1.00000
      2      -3.7844      1.00000
      3      -2.3376      1.00000
      4      -1.8270      1.00000
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      8       3.8677     -0.00000
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     10       6.7569     -0.00000
     11       7.6618     -0.00000
     12       9.8424      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0826      1.00000
      2      -3.7844      1.00000
      3      -2.3376      1.00000
      4      -1.8270      1.00000
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     10       6.7569     -0.00000
     11       7.6618     -0.00000
     12       9.8424      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0826      1.00000
      2      -3.7844      1.00000
      3      -2.3376      1.00000
      4      -1.8270      1.00000
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      8       3.8677     -0.00000
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     10       6.7569     -0.00000
     11       7.6618     -0.00000
     12       9.8424      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4760      1.00000
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      7       5.1345     -0.00000
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      9       7.2850     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4760      1.00000
      5      -1.1559      1.00000
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      9       7.2850     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.2371      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
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      7       5.1345     -0.00000
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      9       7.2850     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1841      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
      3      -6.2319      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
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      3      -6.2319      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
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 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
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 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
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     10       7.9471     -0.00000
     11       8.2541      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
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 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
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      3      -4.7272      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7797      1.00000
      3      -4.7272      1.00000
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     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
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      8       3.3965     -0.00000
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     10       6.6561     -0.00000
     11       7.3540     -0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
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     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
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      8       3.3965     -0.00000
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     10       6.6561     -0.00000
     11       7.3540     -0.00000
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
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      8       3.3965     -0.00000
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     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
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      8       3.3965     -0.00000
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     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
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      8       3.3965     -0.00000
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     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2715      1.00000
      5      -0.5626      1.00000
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      8       2.8725     -0.02716
      9       5.3705     -0.00000
     10       5.8561     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2715      1.00000
      5      -0.5626      1.00000
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      7       2.4888      1.01105
      8       2.8725     -0.02716
      9       5.3705     -0.00000
     10       5.8561     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2715      1.00000
      5      -0.5626      1.00000
      6       0.2748      1.00000
      7       2.4888      1.01105
      8       2.8725     -0.02716
      9       5.3705     -0.00000
     10       5.8561     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2085      1.00000
      5       1.0307      1.00000
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      8       5.6530     -0.00000
      9       6.3973     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0134     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2085      1.00000
      5       1.0307      1.00000
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      8       5.6530     -0.00000
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     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0134     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2085      1.00000
      5       1.0307      1.00000
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      8       5.6530     -0.00000
      9       6.3973     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0134     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
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      8       4.2728     -0.00000
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     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59910
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      8       4.2728     -0.00000
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     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59910
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      8       4.2728     -0.00000
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     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59910
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59910
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59910
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2911      1.00000
      3      -1.2736      1.00000
      4       0.6893      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00101
      8       2.5905      0.80361
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8408     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2911      1.00000
      3      -1.2736      1.00000
      4       0.6893      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00101
      8       2.5905      0.80361
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8408     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2911      1.00000
      3      -1.2736      1.00000
      4       0.6893      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00101
      8       2.5905      0.80360
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8409     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0538      1.00000
      3      -0.8780      1.00000
      4      -0.8355      1.00000
      5       0.5901      1.00000
      6       0.7614      1.00000
      7       1.6344      1.00000
      8       1.8626      1.00000
      9       3.9854     -0.00000
     10       4.3002     -0.00000
     11       4.6921     -0.00000
     12       6.7523     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0538      1.00000
      3      -0.8780      1.00000
      4      -0.8355      1.00000
      5       0.5901      1.00000
      6       0.7614      1.00000
      7       1.6344      1.00000
      8       1.8626      1.00000
      9       3.9854     -0.00000
     10       4.3002     -0.00000
     11       4.6921     -0.00000
     12       6.7523     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0538      1.00000
      3      -0.8780      1.00000
      4      -0.8355      1.00000
      5       0.5901      1.00000
      6       0.7614      1.00000
      7       1.6344      1.00000
      8       1.8626      1.00000
      9       3.9854     -0.00000
     10       4.3002     -0.00000
     11       4.6921     -0.00000
     12       6.7523     -0.00000
 Fermi energy:         2.6683438029

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3172      1.00000
      2     -10.0159      1.00000
      3      -7.9852      1.00000
      4      -5.2400      1.00000
      5      -1.9049      1.00000
      6       2.0274      1.00003
      7       4.5077     -0.00000
      8       6.5171     -0.00000
      9       6.6998     -0.00000
     10      10.8364      0.00000
     11      10.8464      0.00000
     12      15.5942      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0691      1.00000
      2      -9.7675      1.00000
      3      -7.7349      1.00000
      4      -4.9849      1.00000
      5      -1.6546      1.00000
      6       2.2738      1.00873
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9009     -0.00000
     10      10.9709      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0691      1.00000
      2      -9.7675      1.00000
      3      -7.7349      1.00000
      4      -4.9849      1.00000
      5      -1.6546      1.00000
      6       2.2738      1.00873
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9009     -0.00000
     10      10.9709      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0691      1.00000
      2      -9.7675      1.00000
      3      -7.7349      1.00000
      4      -4.9849      1.00000
      5      -1.6546      1.00000
      6       2.2738      1.00873
      7       4.7190     -0.00000
      8       6.7235     -0.00000
      9       6.9009     -0.00000
     10      10.9709      0.00000
     11      11.0267      0.00000
     12      12.3653      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2221      1.00000
      5      -0.9078      1.00000
      6       2.9788     -0.02527
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6236      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2221      1.00000
      5      -0.9078      1.00000
      6       2.9788     -0.02527
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6236      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2221      1.00000
      5      -0.9078      1.00000
      6       2.9788     -0.02527
      7       5.3342     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6236      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7770      1.00000
      3      -5.7300      1.00000
      4      -2.9589      1.00000
      5       0.3127      1.00000
      6       3.8530     -0.00000
      7       4.8043     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7770      1.00000
      3      -5.7300      1.00000
      4      -2.9589      1.00000
      5       0.3127      1.00000
      6       3.8530     -0.00000
      7       4.8043     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0817      1.00000
      2      -7.7770      1.00000
      3      -5.7300      1.00000
      4      -2.9589      1.00000
      5       0.3127      1.00000
      6       3.8530     -0.00000
      7       4.8043     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6447     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0297      1.00000
      3      -3.9749      1.00000
      4      -1.2482      1.00000
      5       0.8187      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91961
      8       4.2814     -0.00000
      9       5.7572     -0.00000
     10       6.8248     -0.00000
     11       7.8878     -0.00000
     12       9.4541      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0297      1.00000
      3      -3.9749      1.00000
      4      -1.2482      1.00000
      5       0.8187      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91961
      8       4.2814     -0.00000
      9       5.7572     -0.00000
     10       6.8248     -0.00000
     11       7.8878     -0.00000
     12       9.4544      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3364      1.00000
      2      -6.0297      1.00000
      3      -3.9749      1.00000
      4      -1.2482      1.00000
      5       0.8187      1.00000
      6       1.9928      1.00001
      7       2.5486      0.91961
      8       4.2814     -0.00000
      9       5.7572     -0.00000
     10       6.8248     -0.00000
     11       7.8878     -0.00000
     12       9.4541      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0826      1.00000
      2      -3.7844      1.00000
      3      -2.3376      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5127      1.00000
      8       3.8677     -0.00000
      9       4.2822     -0.00000
     10       6.7569     -0.00000
     11       7.6618     -0.00000
     12       9.8424      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0826      1.00000
      2      -3.7844      1.00000
      3      -2.3376      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5127      1.00000
      8       3.8677     -0.00000
      9       4.2822     -0.00000
     10       6.7569     -0.00000
     11       7.6618     -0.00000
     12       9.8424      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0826      1.00000
      2      -3.7844      1.00000
      3      -2.3376      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5127      1.00000
      8       3.8677     -0.00000
      9       4.2822     -0.00000
     10       6.7569     -0.00000
     11       7.6618     -0.00000
     12       9.8424      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4760      1.00000
      5      -1.1559      1.00000
      6       2.7500      0.18446
      7       5.1345     -0.00000
      8       7.1256     -0.00000
      9       7.2850     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4760      1.00000
      5      -1.1559      1.00000
      6       2.7500      0.18446
      7       5.1345     -0.00000
      8       7.1256     -0.00000
      9       7.2850     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1822      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5727      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4760      1.00000
      5      -1.1559      1.00000
      6       2.7500      0.18446
      7       5.1345     -0.00000
      8       7.1255     -0.00000
      9       7.2850     -0.00000
     10      10.4624      0.00000
     11      10.4853      0.00000
     12      11.1839      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
      3      -6.2319      1.00000
      4      -3.4628      1.00000
      5      -0.1685      1.00000
      6       3.6299     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
      3      -6.2319      1.00000
      4      -3.4628      1.00000
      5      -0.1685      1.00000
      6       3.6299     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1443      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
      3      -6.2319      1.00000
      4      -3.4628      1.00000
      5      -0.1685      1.00000
      6       3.6299     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
      3      -6.2319      1.00000
      4      -3.4628      1.00000
      5      -0.1685      1.00000
      6       3.6299     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
      3      -6.2319      1.00000
      4      -3.4628      1.00000
      5      -0.1685      1.00000
      6       3.6299     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5793      1.00000
      2      -8.2753      1.00000
      3      -6.2319      1.00000
      4      -3.4628      1.00000
      5      -0.1685      1.00000
      6       3.6299     -0.00000
      7       5.8481     -0.00000
      8       6.7188     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1442      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7797      1.00000
      3      -4.7272      1.00000
      4      -1.9623      1.00000
      5       1.2191      1.00000
      6       2.9078     -0.03534
      7       4.1564     -0.00000
      8       5.1817     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7797      1.00000
      3      -4.7272      1.00000
      4      -1.9623      1.00000
      5       1.2191      1.00000
      6       2.9078     -0.03534
      7       4.1564     -0.00000
      8       5.1817     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7797      1.00000
      3      -4.7272      1.00000
      4      -1.9623      1.00000
      5       1.2191      1.00000
      6       2.9078     -0.03534
      7       4.1564     -0.00000
      8       5.1817     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7797      1.00000
      3      -4.7272      1.00000
      4      -1.9623      1.00000
      5       1.2191      1.00000
      6       2.9078     -0.03534
      7       4.1564     -0.00000
      8       5.1817     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7797      1.00000
      3      -4.7272      1.00000
      4      -1.9623      1.00000
      5       1.2191      1.00000
      6       2.9078     -0.03534
      7       4.1564     -0.00000
      8       5.1817     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0858      1.00000
      2      -6.7797      1.00000
      3      -4.7272      1.00000
      4      -1.9623      1.00000
      5       1.2191      1.00000
      6       2.9078     -0.03534
      7       4.1564     -0.00000
      8       5.1817     -0.00000
      9       6.0582     -0.00000
     10       7.2146     -0.00000
     11       7.8668     -0.00000
     12       8.4600      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
      6       1.0177      1.00000
      7       2.8386     -0.00195
      8       3.3965     -0.00000
      9       5.3843     -0.00000
     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
      6       1.0177      1.00000
      7       2.8386     -0.00195
      8       3.3965     -0.00000
      9       5.3843     -0.00000
     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
      6       1.0177      1.00000
      7       2.8386     -0.00195
      8       3.3965     -0.00000
      9       5.3843     -0.00000
     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
      6       1.0177      1.00000
      7       2.8386     -0.00195
      8       3.3965     -0.00000
      9       5.3843     -0.00000
     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
      6       1.0177      1.00000
      7       2.8386     -0.00195
      8       3.3965     -0.00000
      9       5.3843     -0.00000
     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0866      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7101      1.00000
      5      -0.0474      1.00000
      6       1.0177      1.00000
      7       2.8386     -0.00195
      8       3.3965     -0.00000
      9       5.3843     -0.00000
     10       6.6561     -0.00000
     11       7.3540     -0.00000
     12       8.2788      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2715      1.00000
      5      -0.5626      1.00000
      6       0.2748      1.00000
      7       2.4888      1.01105
      8       2.8725     -0.02716
      9       5.3705     -0.00000
     10       5.8561     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2715      1.00000
      5      -0.5626      1.00000
      6       0.2748      1.00000
      7       2.4888      1.01105
      8       2.8725     -0.02716
      9       5.3705     -0.00000
     10       5.8561     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6132      1.00000
      2      -3.5488      1.00000
      3      -2.3592      1.00000
      4      -2.2715      1.00000
      5      -0.5626      1.00000
      6       0.2748      1.00000
      7       2.4888      1.01105
      8       2.8725     -0.02716
      9       5.3705     -0.00000
     10       5.8561     -0.00000
     11       7.0034     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2085      1.00000
      5       1.0307      1.00000
      6       4.3918     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3973     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0134     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2085      1.00000
      5       1.0307      1.00000
      6       4.3918     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3973     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0134     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3355      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2085      1.00000
      5       1.0307      1.00000
      6       4.3918     -0.00000
      7       5.1256     -0.00000
      8       5.6530     -0.00000
      9       6.3973     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0134     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59911
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59911
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59911
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59911
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59911
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5891      1.00000
      2      -5.2830      1.00000
      3      -3.2299      1.00000
      4      -0.5240      1.00000
      5       1.5273      1.00000
      6       2.6448      0.59911
      7       3.2169     -0.00037
      8       4.2728     -0.00000
      9       4.8065     -0.00000
     10       5.5826     -0.00000
     11       6.6187     -0.00000
     12       7.3617     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -3.0430      1.00000
      3      -1.6003      1.00000
      4      -1.1064      1.00000
      5      -0.2567      1.00000
      6       1.6168      1.00000
      7       2.1343      1.00052
      8       3.5752     -0.00000
      9       4.4644     -0.00000
     10       5.0811     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2911      1.00000
      3      -1.2736      1.00000
      4       0.6893      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00101
      8       2.5905      0.80361
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8409     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2911      1.00000
      3      -1.2736      1.00000
      4       0.6893      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00101
      8       2.5905      0.80361
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8408     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5880      1.00000
      2      -3.2911      1.00000
      3      -1.2736      1.00000
      4       0.6893      1.00000
      5       0.7819      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00101
      8       2.5905      0.80360
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8408     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0538      1.00000
      3      -0.8780      1.00000
      4      -0.8355      1.00000
      5       0.5901      1.00000
      6       0.7614      1.00000
      7       1.6344      1.00000
      8       1.8626      1.00000
      9       3.9854     -0.00000
     10       4.3002     -0.00000
     11       4.6921     -0.00000
     12       6.7523     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0538      1.00000
      3      -0.8780      1.00000
      4      -0.8355      1.00000
      5       0.5901      1.00000
      6       0.7614      1.00000
      7       1.6344      1.00000
      8       1.8626      1.00000
      9       3.9854     -0.00000
     10       4.3002     -0.00000
     11       4.6921     -0.00000
     12       6.7523     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1311      1.00000
      2      -2.0538      1.00000
      3      -0.8780      1.00000
      4      -0.8355      1.00000
      5       0.5901      1.00000
      6       0.7614      1.00000
      7       1.6344      1.00000
      8       1.8626      1.00000
      9       3.9854     -0.00000
     10       4.3002     -0.00000
     11       4.6921     -0.00000
     12       6.7523     -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  23.553  -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  23.553   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  -0.330  -0.000  -0.000   0.015   0.000
-62.958  33.620  -0.000   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.2404: real time     99.5972
    FORNL :  cpu time      0.1977: real time      0.1991
    FORCOR:  cpu time      1.2029: real time      1.2056
    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
 -----------------------------------------------------------------------------------------------
   -.146E-05 0.291E-06 0.155E+03   0.470E-13 0.263E-13 -.154E+03   0.171E-05 -.372E-06 -.899E+00
   -.273E-06 -.759E-07 0.509E+02   -.130E-12 -.776E-13 -.514E+02   0.280E-06 0.120E-06 0.453E+00
   0.408E-07 0.441E-07 -.510E+02   0.136E-12 0.770E-13 0.514E+02   -.413E-07 -.631E-07 -.444E+00
   -.217E-05 0.153E-06 -.155E+03   -.482E-13 -.263E-13 0.154E+03   0.249E-05 -.138E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.519E-05 -.215E-06 -.235E-02   0.416E-14 -.674E-15 0.000E+00   0.444E-05 -.453E-06 -.181E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.007610
      1.42873      0.82488      2.34469        -0.000001     -0.000000     -0.000130
      2.85746      1.64976      4.69754         0.000001      0.000000      0.002687
      0.00000      0.00000      7.04425         0.000000      0.000000      0.005052
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.004224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92968024 eV

  energy  without entropy=      -10.92755895  energy(sigma->0) =      -10.92897314
 
 d Force = 0.9132056E-06[ 0.575E-06, 0.125E-05]  d Energy =-0.3076005E-05 0.399E-05
 d Force = 0.1423976E-01[ 0.142E-01, 0.142E-01]  d Ewald  = 0.1423976E-01 0.114E-11


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


    POTLOK:  cpu time      1.2017: real time      1.2043


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.158E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3149
 eigenvalue spectrum of G is  0.3149


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


    WAVPRE:  cpu time      0.0036: real time      0.0625
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0321: real time      0.0322
    POTLOK:  cpu time      1.2019: real time      1.2046
    EDDIAG:  cpu time    136.0632: real time    136.5725
    CHARGE:  cpu time      0.1035: real time      0.1040
 writing wavefunctions
     LOOP+:  cpu time   1604.4105: real time   1610.5800


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4079: real time      0.4090
    SETDIJ:  cpu time      0.7929: real time      0.7943
    TRIAL :  cpu time    136.0141: real time    136.5179
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    137.3217: real time    137.9057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1589196E-04  (-0.4976689E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025680 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60522660
  -Hartree energ DENC   =      -501.22510789
  -exchange      EXHF   =        26.44245317
  -V(xc)+E(xc)   XCENC  =       -66.90905615
  PAW double counting   =     82826.15959576   -82745.39689122
  entropy T*S    EENTRO =        -0.00212864
  eigenvalues    EBANDS =       -34.51319359
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966785 eV

  energy without entropy =      -10.92753921  energy(sigma->0) =      -10.92895831
  exchange ACFDT corr.  =        -0.00337951  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time    135.3881: real time    135.8984
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    136.6985: real time    137.2119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333668E-04  ( 0.1445524E-06)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025678 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60522660
  -Hartree energ DENC   =      -501.21247258
  -exchange      EXHF   =        26.44236832
  -V(xc)+E(xc)   XCENC  =       -66.90908530
  PAW double counting   =     82826.13569089   -82745.37298636
  entropy T*S    EENTRO =        -0.00212943
  eigenvalues    EBANDS =       -34.52572726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968119 eV

  energy without entropy =      -10.92755176  energy(sigma->0) =      -10.92897138
  exchange ACFDT corr.  =        -0.00338016  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4108
    SETDIJ:  cpu time      0.7944: real time      0.7959
    TRIAL :  cpu time    135.5848: real time    136.0905
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    136.8943: real time    137.4031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3723571E-06  (-0.1376710E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025679 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60522660
  -Hartree energ DENC   =      -501.20371928
  -exchange      EXHF   =        26.44229755
  -V(xc)+E(xc)   XCENC  =       -66.90910934
  PAW double counting   =     82826.24379140   -82745.48109218
  entropy T*S    EENTRO =        -0.00212962
  eigenvalues    EBANDS =       -34.53437928
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968082 eV

  energy without entropy =      -10.92755120  energy(sigma->0) =      -10.92897094
  exchange ACFDT corr.  =        -0.00338071  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4102: real time      0.4113
    SETDIJ:  cpu time      0.7940: real time      0.7955
    TRIAL :  cpu time    136.4178: real time    136.9306
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.8824: real time    136.3900
    CHARGE:  cpu time      0.1040: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    273.6107: real time    274.6342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3978868E-05  ( 0.1471194E-06)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025680 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60522660
  -Hartree energ DENC   =      -501.20422560
  -exchange      EXHF   =        26.44229602
  -V(xc)+E(xc)   XCENC  =       -66.90911519
  PAW double counting   =     82826.44927487   -82745.68658294
  entropy T*S    EENTRO =        -0.00212951
  eigenvalues    EBANDS =       -34.53384634
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968480 eV

  energy without entropy =      -10.92755529  energy(sigma->0) =      -10.92897496
  exchange ACFDT corr.  =        -0.00338084  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1029


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3866       2 -70.4195       3 -70.4130       4 -70.3745
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7852     alpha+bet : -8.1680

 Fermi energy:         2.6684311826

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3176      1.00000
      2     -10.0163      1.00000
      3      -7.9855      1.00000
      4      -5.2405      1.00000
      5      -1.9053      1.00000
      6       2.0267      1.00003
      7       4.5078     -0.00000
      8       6.5174     -0.00000
      9       6.6998     -0.00000
     10      10.8363      0.00000
     11      10.8466      0.00000
     12      15.5946      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7678      1.00000
      3      -7.7351      1.00000
      4      -4.9854      1.00000
      5      -1.6549      1.00000
      6       2.2732      1.00868
      7       4.7191     -0.00000
      8       6.7237     -0.00000
      9       6.9009     -0.00000
     10      10.9708      0.00000
     11      11.0268      0.00000
     12      12.3648      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7678      1.00000
      3      -7.7351      1.00000
      4      -4.9854      1.00000
      5      -1.6549      1.00000
      6       2.2732      1.00868
      7       4.7191     -0.00000
      8       6.7237     -0.00000
      9       6.9009     -0.00000
     10      10.9708      0.00000
     11      11.0268      0.00000
     12      12.3648      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7678      1.00000
      3      -7.7351      1.00000
      4      -4.9854      1.00000
      5      -1.6549      1.00000
      6       2.2732      1.00868
      7       4.7191     -0.00000
      8       6.7237     -0.00000
      9       6.9009     -0.00000
     10      10.9708      0.00000
     11      11.0268      0.00000
     12      12.3648      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0221      1.00000
      3      -6.9839      1.00000
      4      -4.2226      1.00000
      5      -0.9082      1.00000
      6       2.9783     -0.02534
      7       5.3343     -0.00000
      8       7.2773     -0.00000
      9       7.4455     -0.00000
     10       8.6232      0.00000
     11       9.4703      0.00000
     12      11.1679      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0221      1.00000
      3      -6.9839      1.00000
      4      -4.2226      1.00000
      5      -0.9082      1.00000
      6       2.9783     -0.02534
      7       5.3343     -0.00000
      8       7.2773     -0.00000
      9       7.4455     -0.00000
     10       8.6232      0.00000
     11       9.4703      0.00000
     12      11.1679      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0221      1.00000
      3      -6.9839      1.00000
      4      -4.2226      1.00000
      5      -0.9082      1.00000
      6       2.9783     -0.02534
      7       5.3343     -0.00000
      8       7.2773     -0.00000
      9       7.4455     -0.00000
     10       8.6232      0.00000
     11       9.4703      0.00000
     12      11.1679      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0821      1.00000
      2      -7.7773      1.00000
      3      -5.7302      1.00000
      4      -2.9595      1.00000
      5       0.3124      1.00000
      6       3.8525     -0.00000
      7       4.8039     -0.00000
      8       5.8547     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6486      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0821      1.00000
      2      -7.7773      1.00000
      3      -5.7302      1.00000
      4      -2.9595      1.00000
      5       0.3124      1.00000
      6       3.8525     -0.00000
      7       4.8039     -0.00000
      8       5.8547     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6486      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0821      1.00000
      2      -7.7773      1.00000
      3      -5.7302      1.00000
      4      -2.9595      1.00000
      5       0.3124      1.00000
      6       3.8525     -0.00000
      7       4.8039     -0.00000
      8       5.8547     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6486      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3368      1.00000
      2      -6.0301      1.00000
      3      -3.9751      1.00000
      4      -1.2487      1.00000
      5       0.8183      1.00000
      6       1.9925      1.00001
      7       2.5482      0.91948
      8       4.2811     -0.00000
      9       5.7567     -0.00000
     10       6.8243     -0.00000
     11       7.8880     -0.00000
     12       9.4541      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3368      1.00000
      2      -6.0301      1.00000
      3      -3.9751      1.00000
      4      -1.2487      1.00000
      5       0.8183      1.00000
      6       1.9925      1.00001
      7       2.5482      0.91948
      8       4.2811     -0.00000
      9       5.7567     -0.00000
     10       6.8243     -0.00000
     11       7.8880     -0.00000
     12       9.4542      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3368      1.00000
      2      -6.0301      1.00000
      3      -3.9751      1.00000
      4      -1.2487      1.00000
      5       0.8183      1.00000
      6       1.9925      1.00001
      7       2.5482      0.91948
      8       4.2811     -0.00000
      9       5.7567     -0.00000
     10       6.8243     -0.00000
     11       7.8880     -0.00000
     12       9.4551      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0830      1.00000
      2      -3.7848      1.00000
      3      -2.3379      1.00000
      4      -1.8274      1.00000
      5      -0.9841      1.00000
      6       0.9220      1.00000
      7       1.5122      1.00000
      8       3.8671     -0.00000
      9       4.2818     -0.00000
     10       6.7566     -0.00000
     11       7.6614     -0.00000
     12       9.8420      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0830      1.00000
      2      -3.7848      1.00000
      3      -2.3379      1.00000
      4      -1.8274      1.00000
      5      -0.9841      1.00000
      6       0.9220      1.00000
      7       1.5122      1.00000
      8       3.8671     -0.00000
      9       4.2818     -0.00000
     10       6.7566     -0.00000
     11       7.6614     -0.00000
     12       9.8420      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0830      1.00000
      2      -3.7848      1.00000
      3      -2.3379      1.00000
      4      -1.8274      1.00000
      5      -0.9841      1.00000
      6       0.9220      1.00000
      7       1.5122      1.00000
      8       3.8671     -0.00000
      9       4.2818     -0.00000
     10       6.7566     -0.00000
     11       7.6614     -0.00000
     12       9.8420      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5731      1.00000
      2      -9.2708      1.00000
      3      -7.2344      1.00000
      4      -4.4766      1.00000
      5      -1.1563      1.00000
      6       2.7494      0.18554
      7       5.1346     -0.00000
      8       7.1258     -0.00000
      9       7.2850     -0.00000
     10      10.4620      0.00000
     11      10.4849      0.00000
     12      11.1819      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5731      1.00000
      2      -9.2708      1.00000
      3      -7.2344      1.00000
      4      -4.4766      1.00000
      5      -1.1563      1.00000
      6       2.7494      0.18554
      7       5.1346     -0.00000
      8       7.1258     -0.00000
      9       7.2850     -0.00000
     10      10.4620      0.00000
     11      10.4849      0.00000
     12      11.2371      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5731      1.00000
      2      -9.2708      1.00000
      3      -7.2344      1.00000
      4      -4.4766      1.00000
      5      -1.1563      1.00000
      6       2.7494      0.18554
      7       5.1346     -0.00000
      8       7.1258     -0.00000
      9       7.2850     -0.00000
     10      10.4620      0.00000
     11      10.4849      0.00000
     12      11.1837      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6136      1.00000
      2      -3.5492      1.00000
      3      -2.3596      1.00000
      4      -2.2718      1.00000
      5      -0.5629      1.00000
      6       0.2745      1.00000
      7       2.4884      1.01120
      8       2.8719     -0.02709
      9       5.3702     -0.00000
     10       5.8557     -0.00000
     11       7.0031     -0.00000
     12       8.1170     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6136      1.00000
      2      -3.5492      1.00000
      3      -2.3596      1.00000
      4      -2.2718      1.00000
      5      -0.5629      1.00000
      6       0.2745      1.00000
      7       2.4884      1.01120
      8       2.8719     -0.02709
      9       5.3702     -0.00000
     10       5.8557     -0.00000
     11       7.0031     -0.00000
     12       8.1170     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6136      1.00000
      2      -3.5492      1.00000
      3      -2.3596      1.00000
      4      -2.2718      1.00000
      5      -0.5629      1.00000
      6       0.2745      1.00000
      7       2.4884      1.01120
      8       2.8719     -0.02709
      9       5.3702     -0.00000
     10       5.8557     -0.00000
     11       7.0031     -0.00000
     12       8.1170     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3359      1.00000
      2      -7.0302      1.00000
      3      -4.9792      1.00000
      4      -2.2091      1.00000
      5       1.0304      1.00000
      6       4.3914     -0.00000
      7       5.1252     -0.00000
      8       5.6526     -0.00000
      9       6.3970     -0.00000
     10       6.5666     -0.00000
     11       7.1201     -0.00000
     12       8.0131     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3359      1.00000
      2      -7.0302      1.00000
      3      -4.9792      1.00000
      4      -2.2091      1.00000
      5       1.0304      1.00000
      6       4.3914     -0.00000
      7       5.1252     -0.00000
      8       5.6526     -0.00000
      9       6.3970     -0.00000
     10       6.5666     -0.00000
     11       7.1201     -0.00000
     12       8.0131     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3359      1.00000
      2      -7.0302      1.00000
      3      -4.9792      1.00000
      4      -2.2091      1.00000
      5       1.0304      1.00000
      6       4.3914     -0.00000
      7       5.1252     -0.00000
      8       5.6526     -0.00000
      9       6.3970     -0.00000
     10       6.5666     -0.00000
     11       7.1201     -0.00000
     12       8.0131     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5884      1.00000
      2      -3.2915      1.00000
      3      -1.2738      1.00000
      4       0.6889      1.00000
      5       0.7815      1.00000
      6       1.3421      1.00000
      7       2.1622      1.00102
      8       2.5901      0.80344
      9       4.0079     -0.00000
     10       4.7282     -0.00000
     11       4.9225     -0.00000
     12       6.8405     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5884      1.00000
      2      -3.2915      1.00000
      3      -1.2738      1.00000
      4       0.6889      1.00000
      5       0.7815      1.00000
      6       1.3421      1.00000
      7       2.1622      1.00102
      8       2.5901      0.80344
      9       4.0079     -0.00000
     10       4.7282     -0.00000
     11       4.9225     -0.00000
     12       6.8405     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5884      1.00000
      2      -3.2915      1.00000
      3      -1.2738      1.00000
      4       0.6889      1.00000
      5       0.7815      1.00000
      6       1.3421      1.00000
      7       2.1622      1.00102
      8       2.5901      0.80344
      9       4.0079     -0.00000
     10       4.7282     -0.00000
     11       4.9225     -0.00000
     12       6.8405     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1315      1.00000
      2      -2.0541      1.00000
      3      -0.8783      1.00000
      4      -0.8360      1.00000
      5       0.5898      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8622      1.00000
      9       3.9851     -0.00000
     10       4.2999     -0.00000
     11       4.6915     -0.00000
     12       6.7518     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1315      1.00000
      2      -2.0541      1.00000
      3      -0.8783      1.00000
      4      -0.8360      1.00000
      5       0.5898      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8622      1.00000
      9       3.9851     -0.00000
     10       4.2999     -0.00000
     11       4.6915     -0.00000
     12       6.7518     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1315      1.00000
      2      -2.0541      1.00000
      3      -0.8783      1.00000
      4      -0.8360      1.00000
      5       0.5898      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8622      1.00000
      9       3.9851     -0.00000
     10       4.2999     -0.00000
     11       4.6915     -0.00000
     12       6.7518     -0.00000
 Fermi energy:         2.6684311826

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3176      1.00000
      2     -10.0163      1.00000
      3      -7.9855      1.00000
      4      -5.2405      1.00000
      5      -1.9053      1.00000
      6       2.0267      1.00003
      7       4.5078     -0.00000
      8       6.5174     -0.00000
      9       6.6998     -0.00000
     10      10.8363      0.00000
     11      10.8466      0.00000
     12      15.5941      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7678      1.00000
      3      -7.7351      1.00000
      4      -4.9854      1.00000
      5      -1.6549      1.00000
      6       2.2732      1.00868
      7       4.7191     -0.00000
      8       6.7237     -0.00000
      9       6.9009     -0.00000
     10      10.9708      0.00000
     11      11.0268      0.00000
     12      12.3648      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7678      1.00000
      3      -7.7351      1.00000
      4      -4.9854      1.00000
      5      -1.6549      1.00000
      6       2.2732      1.00868
      7       4.7191     -0.00000
      8       6.7237     -0.00000
      9       6.9009     -0.00000
     10      10.9708      0.00000
     11      11.0268      0.00000
     12      12.3648      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0695      1.00000
      2      -9.7678      1.00000
      3      -7.7351      1.00000
      4      -4.9854      1.00000
      5      -1.6549      1.00000
      6       2.2732      1.00868
      7       4.7191     -0.00000
      8       6.7237     -0.00000
      9       6.9009     -0.00000
     10      10.9708      0.00000
     11      11.0268      0.00000
     12      12.3648      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0221      1.00000
      3      -6.9839      1.00000
      4      -4.2226      1.00000
      5      -0.9082      1.00000
      6       2.9783     -0.02534
      7       5.3343     -0.00000
      8       7.2773     -0.00000
      9       7.4455     -0.00000
     10       8.6232      0.00000
     11       9.4703      0.00000
     12      11.1679      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0221      1.00000
      3      -6.9839      1.00000
      4      -4.2226      1.00000
      5      -0.9082      1.00000
      6       2.9783     -0.02534
      7       5.3343     -0.00000
      8       7.2773     -0.00000
      9       7.4455     -0.00000
     10       8.6232      0.00000
     11       9.4703      0.00000
     12      11.1679      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3249      1.00000
      2      -9.0221      1.00000
      3      -6.9839      1.00000
      4      -4.2226      1.00000
      5      -0.9082      1.00000
      6       2.9783     -0.02534
      7       5.3343     -0.00000
      8       7.2773     -0.00000
      9       7.4455     -0.00000
     10       8.6232      0.00000
     11       9.4703      0.00000
     12      11.1679      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0821      1.00000
      2      -7.7773      1.00000
      3      -5.7302      1.00000
      4      -2.9595      1.00000
      5       0.3124      1.00000
      6       3.8525     -0.00000
      7       4.8039     -0.00000
      8       5.8547     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6486      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0821      1.00000
      2      -7.7773      1.00000
      3      -5.7302      1.00000
      4      -2.9595      1.00000
      5       0.3124      1.00000
      6       3.8525     -0.00000
      7       4.8039     -0.00000
      8       5.8547     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6486      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0821      1.00000
      2      -7.7773      1.00000
      3      -5.7302      1.00000
      4      -2.9595      1.00000
      5       0.3124      1.00000
      6       3.8525     -0.00000
      7       4.8039     -0.00000
      8       5.8547     -0.00000
      9       6.4572     -0.00000
     10       7.6445     -0.00000
     11       8.3832      0.00000
     12       8.6486      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3368      1.00000
      2      -6.0301      1.00000
      3      -3.9751      1.00000
      4      -1.2487      1.00000
      5       0.8183      1.00000
      6       1.9925      1.00001
      7       2.5482      0.91948
      8       4.2811     -0.00000
      9       5.7567     -0.00000
     10       6.8243     -0.00000
     11       7.8880     -0.00000
     12       9.4539      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3368      1.00000
      2      -6.0301      1.00000
      3      -3.9751      1.00000
      4      -1.2487      1.00000
      5       0.8183      1.00000
      6       1.9925      1.00001
      7       2.5482      0.91948
      8       4.2811     -0.00000
      9       5.7567     -0.00000
     10       6.8243     -0.00000
     11       7.8880     -0.00000
     12       9.4541      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3368      1.00000
      2      -6.0301      1.00000
      3      -3.9751      1.00000
      4      -1.2487      1.00000
      5       0.8183      1.00000
      6       1.9925      1.00001
      7       2.5482      0.91948
      8       4.2811     -0.00000
      9       5.7567     -0.00000
     10       6.8243     -0.00000
     11       7.8880     -0.00000
     12       9.4539      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0830      1.00000
      2      -3.7848      1.00000
      3      -2.3379      1.00000
      4      -1.8274      1.00000
      5      -0.9841      1.00000
      6       0.9220      1.00000
      7       1.5122      1.00000
      8       3.8671     -0.00000
      9       4.2818     -0.00000
     10       6.7566     -0.00000
     11       7.6614     -0.00000
     12       9.8420      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0830      1.00000
      2      -3.7848      1.00000
      3      -2.3379      1.00000
      4      -1.8274      1.00000
      5      -0.9841      1.00000
      6       0.9220      1.00000
      7       1.5122      1.00000
      8       3.8671     -0.00000
      9       4.2818     -0.00000
     10       6.7566     -0.00000
     11       7.6614     -0.00000
     12       9.8420      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0830      1.00000
      2      -3.7848      1.00000
      3      -2.3379      1.00000
      4      -1.8274      1.00000
      5      -0.9841      1.00000
      6       0.9220      1.00000
      7       1.5122      1.00000
      8       3.8671     -0.00000
      9       4.2818     -0.00000
     10       6.7566     -0.00000
     11       7.6614     -0.00000
     12       9.8420      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5731      1.00000
      2      -9.2708      1.00000
      3      -7.2344      1.00000
      4      -4.4766      1.00000
      5      -1.1563      1.00000
      6       2.7494      0.18554
      7       5.1346     -0.00000
      8       7.1258     -0.00000
      9       7.2850     -0.00000
     10      10.4620      0.00000
     11      10.4849      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5731      1.00000
      2      -9.2708      1.00000
      3      -7.2344      1.00000
      4      -4.4766      1.00000
      5      -1.1563      1.00000
      6       2.7494      0.18554
      7       5.1346     -0.00000
      8       7.1258     -0.00000
      9       7.2850     -0.00000
     10      10.4620      0.00000
     11      10.4849      0.00000
     12      11.1820      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5731      1.00000
      2      -9.2708      1.00000
      3      -7.2344      1.00000
      4      -4.4766      1.00000
      5      -1.1563      1.00000
      6       2.7494      0.18554
      7       5.1346     -0.00000
      8       7.1258     -0.00000
      9       7.2850     -0.00000
     10      10.4620      0.00000
     11      10.4849      0.00000
     12      11.1834      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1439      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1439      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1439      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1439      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1438      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5797      1.00000
      2      -8.2757      1.00000
      3      -6.2322      1.00000
      4      -3.4633      1.00000
      5      -0.1688      1.00000
      6       3.6294     -0.00000
      7       5.8481     -0.00000
      8       6.7186     -0.00000
      9       7.7315     -0.00000
     10       7.9472     -0.00000
     11       8.2541      0.00000
     12       9.1439      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0862      1.00000
      2      -6.7801      1.00000
      3      -4.7275      1.00000
      4      -1.9629      1.00000
      5       1.2187      1.00000
      6       2.9075     -0.03535
      7       4.1561     -0.00000
      8       5.1811     -0.00000
      9       6.0579     -0.00000
     10       7.2147     -0.00000
     11       7.8664     -0.00000
     12       8.4596      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.7819      1.00000
      3      -2.7356      1.00000
      4      -0.7105      1.00000
      5      -0.0478      1.00000
      6       1.0173      1.00000
      7       2.8383     -0.00203
      8       3.3961     -0.00000
      9       5.3838     -0.00000
     10       6.6557     -0.00000
     11       7.3535     -0.00000
     12       8.2785      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6136      1.00000
      2      -3.5492      1.00000
      3      -2.3596      1.00000
      4      -2.2718      1.00000
      5      -0.5629      1.00000
      6       0.2745      1.00000
      7       2.4884      1.01120
      8       2.8719     -0.02709
      9       5.3702     -0.00000
     10       5.8557     -0.00000
     11       7.0031     -0.00000
     12       8.1170     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6136      1.00000
      2      -3.5492      1.00000
      3      -2.3596      1.00000
      4      -2.2718      1.00000
      5      -0.5629      1.00000
      6       0.2745      1.00000
      7       2.4884      1.01120
      8       2.8719     -0.02709
      9       5.3702     -0.00000
     10       5.8557     -0.00000
     11       7.0031     -0.00000
     12       8.1170     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6136      1.00000
      2      -3.5492      1.00000
      3      -2.3596      1.00000
      4      -2.2718      1.00000
      5      -0.5629      1.00000
      6       0.2745      1.00000
      7       2.4884      1.01120
      8       2.8719     -0.02709
      9       5.3702     -0.00000
     10       5.8557     -0.00000
     11       7.0031     -0.00000
     12       8.1170     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3359      1.00000
      2      -7.0302      1.00000
      3      -4.9792      1.00000
      4      -2.2091      1.00000
      5       1.0304      1.00000
      6       4.3914     -0.00000
      7       5.1252     -0.00000
      8       5.6526     -0.00000
      9       6.3970     -0.00000
     10       6.5666     -0.00000
     11       7.1201     -0.00000
     12       8.0131     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3359      1.00000
      2      -7.0302      1.00000
      3      -4.9792      1.00000
      4      -2.2091      1.00000
      5       1.0304      1.00000
      6       4.3914     -0.00000
      7       5.1252     -0.00000
      8       5.6526     -0.00000
      9       6.3970     -0.00000
     10       6.5666     -0.00000
     11       7.1201     -0.00000
     12       8.0131     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3359      1.00000
      2      -7.0302      1.00000
      3      -4.9792      1.00000
      4      -2.2091      1.00000
      5       1.0304      1.00000
      6       4.3914     -0.00000
      7       5.1252     -0.00000
      8       5.6526     -0.00000
      9       6.3970     -0.00000
     10       6.5666     -0.00000
     11       7.1201     -0.00000
     12       8.0131     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5895      1.00000
      2      -5.2834      1.00000
      3      -3.2301      1.00000
      4      -0.5245      1.00000
      5       1.5269      1.00000
      6       2.6445      0.59876
      7       3.2166     -0.00037
      8       4.2724     -0.00000
      9       4.8062     -0.00000
     10       5.5823     -0.00000
     11       6.6182     -0.00000
     12       7.3613     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3363      1.00000
      2      -3.0434      1.00000
      3      -1.6006      1.00000
      4      -1.1067      1.00000
      5      -0.2570      1.00000
      6       1.6164      1.00000
      7       2.1339      1.00052
      8       3.5747     -0.00000
      9       4.4639     -0.00000
     10       5.0808     -0.00000
     11       5.4924     -0.00000
     12       7.0978     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5884      1.00000
      2      -3.2915      1.00000
      3      -1.2738      1.00000
      4       0.6889      1.00000
      5       0.7815      1.00000
      6       1.3421      1.00000
      7       2.1622      1.00102
      8       2.5901      0.80344
      9       4.0079     -0.00000
     10       4.7282     -0.00000
     11       4.9225     -0.00000
     12       6.8405     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5884      1.00000
      2      -3.2915      1.00000
      3      -1.2738      1.00000
      4       0.6889      1.00000
      5       0.7815      1.00000
      6       1.3421      1.00000
      7       2.1622      1.00102
      8       2.5901      0.80344
      9       4.0079     -0.00000
     10       4.7282     -0.00000
     11       4.9225     -0.00000
     12       6.8405     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5884      1.00000
      2      -3.2915      1.00000
      3      -1.2738      1.00000
      4       0.6889      1.00000
      5       0.7815      1.00000
      6       1.3421      1.00000
      7       2.1622      1.00102
      8       2.5901      0.80344
      9       4.0079     -0.00000
     10       4.7282     -0.00000
     11       4.9225     -0.00000
     12       6.8405     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1315      1.00000
      2      -2.0541      1.00000
      3      -0.8783      1.00000
      4      -0.8360      1.00000
      5       0.5898      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8622      1.00000
      9       3.9851     -0.00000
     10       4.2999     -0.00000
     11       4.6915     -0.00000
     12       6.7518     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1315      1.00000
      2      -2.0541      1.00000
      3      -0.8783      1.00000
      4      -0.8360      1.00000
      5       0.5898      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8622      1.00000
      9       3.9851     -0.00000
     10       4.2999     -0.00000
     11       4.6915     -0.00000
     12       6.7518     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1315      1.00000
      2      -2.0541      1.00000
      3      -0.8783      1.00000
      4      -0.8360      1.00000
      5       0.5898      1.00000
      6       0.7610      1.00000
      7       1.6343      1.00000
      8       1.8622      1.00000
      9       3.9851     -0.00000
     10       4.2999     -0.00000
     11       4.6915     -0.00000
     12       6.7518     -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
117.899 -62.957   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.957  33.619  -0.000   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.7345: real time    100.0978
    FORNL :  cpu time      0.2009: real time      0.2022
    FORCOR:  cpu time      1.2033: real time      1.2060
    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
 -----------------------------------------------------------------------------------------------
   -.612E-06 0.297E-06 0.155E+03   0.458E-13 0.263E-13 -.154E+03   0.725E-06 -.314E-06 -.899E+00
   -.235E-07 -.515E-07 0.510E+02   -.132E-12 -.802E-13 -.514E+02   0.979E-08 0.693E-07 0.453E+00
   0.525E-08 0.221E-06 -.510E+02   0.134E-12 0.793E-13 0.514E+02   -.103E-06 -.248E-06 -.445E+00
   -.105E-05 0.206E-06 -.154E+03   -.430E-13 -.261E-13 0.154E+03   0.132E-05 -.134E-06 0.885E+00
 -----------------------------------------------------------------------------------------------
   -.215E-05 0.490E-06 0.194E-01   0.416E-14 -.674E-15 0.000E+00   0.196E-05 -.626E-06 -.561E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.013297
      1.42873      0.82488      2.34472        -0.000001     -0.000000      0.006820
      2.85746      1.64976      4.69770         0.000001      0.000001      0.007791
      0.00000      0.00000      7.04449         0.000000      0.000000     -0.001315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.013519


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92968480 eV

  energy  without entropy=      -10.92755529  energy(sigma->0) =      -10.92897496
 
 d Force = 0.1376923E-05[ 0.114E-05, 0.162E-05]  d Energy = 0.4551634E-05-0.317E-05
 d Force = 0.4285590E-01[ 0.429E-01, 0.429E-01]  d Ewald  = 0.4285590E-01-0.489E-11


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


    POTLOK:  cpu time      1.2030: real time      1.2056


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.526E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0863
 eigenvalue spectrum of G is  0.0863


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


    WAVPRE:  cpu time      0.0036: real time      0.0643
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.2017: real time      1.2044
    EDDIAG:  cpu time    135.7327: real time    136.2452
    CHARGE:  cpu time      0.1043: real time      0.1047
 writing wavefunctions
     LOOP+:  cpu time    924.3972: real time    928.1960


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4099
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time    135.2479: real time    135.7524
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    136.5585: real time    137.1494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3343931E-03  (-0.9847689E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025681 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.21098011
  -exchange      EXHF   =        26.44232289
  -V(xc)+E(xc)   XCENC  =       -66.90909886
  PAW double counting   =     82826.77655453   -82746.01386225
  entropy T*S    EENTRO =        -0.00212805
  eigenvalues    EBANDS =       -34.52672179
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934642 eV

  energy without entropy =      -10.92721837  energy(sigma->0) =      -10.92863707
  exchange ACFDT corr.  =        -0.00338068  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7945: real time      0.7960
    TRIAL :  cpu time    136.3337: real time    136.8447
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    137.6436: real time    138.1577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2642890E-03  ( 0.2276719E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025680 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.20968625
  -exchange      EXHF   =        26.44232019
  -V(xc)+E(xc)   XCENC  =       -66.90909963
  PAW double counting   =     82827.04602494   -82746.28333496
  entropy T*S    EENTRO =        -0.00212831
  eigenvalues    EBANDS =       -34.52827500
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92961071 eV

  energy without entropy =      -10.92748241  energy(sigma->0) =      -10.92890128
  exchange ACFDT corr.  =        -0.00337976  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7944: real time      0.7959
    TRIAL :  cpu time    135.3940: real time    135.9040
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.7039: real time    137.2171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2557299E-04  (-0.2769211E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025679 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.20917749
  -exchange      EXHF   =        26.44232067
  -V(xc)+E(xc)   XCENC  =       -66.90909912
  PAW double counting   =     82827.25652587   -82746.49383968
  entropy T*S    EENTRO =        -0.00212858
  eigenvalues    EBANDS =       -34.52875514
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958514 eV

  energy without entropy =      -10.92745656  energy(sigma->0) =      -10.92887561
  exchange ACFDT corr.  =        -0.00337994  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7930: real time      0.7945
    TRIAL :  cpu time    135.2397: real time    135.7501
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    136.5476: real time    137.0612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8622066E-04  ( 0.1220520E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025679 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.20946616
  -exchange      EXHF   =        26.44232254
  -V(xc)+E(xc)   XCENC  =       -66.90909792
  PAW double counting   =     82827.48155154   -82746.71887347
  entropy T*S    EENTRO =        -0.00212888
  eigenvalues    EBANDS =       -34.52854736
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967136 eV

  energy without entropy =      -10.92754247  energy(sigma->0) =      -10.92896173
  exchange ACFDT corr.  =        -0.00338021  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7928: real time      0.7942
    TRIAL :  cpu time    135.9972: real time    136.5069
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.3054: real time    137.8183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1506400E-04  (-0.7669375E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025679 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.20992208
  -exchange      EXHF   =        26.44232246
  -V(xc)+E(xc)   XCENC  =       -66.90909752
  PAW double counting   =     82827.61281667   -82746.85013795
  entropy T*S    EENTRO =        -0.00212900
  eigenvalues    EBANDS =       -34.52807703
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965630 eV

  energy without entropy =      -10.92752730  energy(sigma->0) =      -10.92894663
  exchange ACFDT corr.  =        -0.00338045  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7924: real time      0.7938
    TRIAL :  cpu time    136.3112: real time    136.8125
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1041: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time    137.6188: real time    138.1232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2711596E-04  ( 0.4155156E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025679 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.21001502
  -exchange      EXHF   =        26.44231936
  -V(xc)+E(xc)   XCENC  =       -66.90909866
  PAW double counting   =     82827.69565622   -82746.93298135
  entropy T*S    EENTRO =        -0.00212922
  eigenvalues    EBANDS =       -34.52800301
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968341 eV

  energy without entropy =      -10.92755419  energy(sigma->0) =      -10.92897367
  exchange ACFDT corr.  =        -0.00338045  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7922: real time      0.7937
    TRIAL :  cpu time    135.9750: real time    136.4647
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    137.2825: real time    137.7754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5984022E-05  (-0.2098677E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025679 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.20985077
  -exchange      EXHF   =        26.44231531
  -V(xc)+E(xc)   XCENC  =       -66.90909995
  PAW double counting   =     82827.73575964   -82746.97308386
  entropy T*S    EENTRO =        -0.00212943
  eigenvalues    EBANDS =       -34.52815661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967743 eV

  energy without entropy =      -10.92754800  energy(sigma->0) =      -10.92896762
  exchange ACFDT corr.  =        -0.00338060  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7924: real time      0.7939
    TRIAL :  cpu time    136.2429: real time    136.7316
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.0877: real time    135.5706
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    272.6377: real time    273.6126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8334107E-05  ( 0.1137679E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025679 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.60513489
  -Hartree energ DENC   =      -501.20960046
  -exchange      EXHF   =        26.44230967
  -V(xc)+E(xc)   XCENC  =       -66.90910098
  PAW double counting   =     82827.77770502   -82747.01502945
  entropy T*S    EENTRO =        -0.00212958
  eigenvalues    EBANDS =       -34.52841040
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968576 eV

  energy without entropy =      -10.92755618  energy(sigma->0) =      -10.92897590
  exchange ACFDT corr.  =        -0.00338077  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0475


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3761       2 -70.4137       3 -70.4170       4 -70.3850
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7851     alpha+bet : -8.1680

 Fermi energy:         2.6683095100

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3168      1.00000
      2     -10.0159      1.00000
      3      -7.9852      1.00000
      4      -5.2402      1.00000
      5      -1.9050      1.00000
      6       2.0269      1.00003
      7       4.5076     -0.00000
      8       6.5171     -0.00000
      9       6.6998     -0.00000
     10      10.8363      0.00000
     11      10.8464      0.00000
     12      15.5953      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.7675      1.00000
      3      -7.7348      1.00000
      4      -4.9851      1.00000
      5      -1.6547      1.00000
      6       2.2734      1.00867
      7       4.7189     -0.00000
      8       6.7235     -0.00000
      9       6.9008     -0.00000
     10      10.9708      0.00000
     11      11.0267      0.00000
     12      12.3656      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.7675      1.00000
      3      -7.7348      1.00000
      4      -4.9851      1.00000
      5      -1.6547      1.00000
      6       2.2734      1.00867
      7       4.7189     -0.00000
      8       6.7235     -0.00000
      9       6.9008     -0.00000
     10      10.9708      0.00000
     11      11.0267      0.00000
     12      12.3656      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.7675      1.00000
      3      -7.7348      1.00000
      4      -4.9851      1.00000
      5      -1.6547      1.00000
      6       2.2734      1.00867
      7       4.7189     -0.00000
      8       6.7235     -0.00000
      9       6.9008     -0.00000
     10      10.9708      0.00000
     11      11.0267      0.00000
     12      12.3656      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3241      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2223      1.00000
      5      -0.9079      1.00000
      6       2.9784     -0.02535
      7       5.3341     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6239      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3241      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2223      1.00000
      5      -0.9079      1.00000
      6       2.9784     -0.02535
      7       5.3341     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6239      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3241      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2223      1.00000
      5      -0.9079      1.00000
      6       2.9784     -0.02535
      7       5.3341     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6239      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0813      1.00000
      2      -7.7770      1.00000
      3      -5.7299      1.00000
      4      -2.9592      1.00000
      5       0.3127      1.00000
      6       3.8528     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0813      1.00000
      2      -7.7770      1.00000
      3      -5.7299      1.00000
      4      -2.9592      1.00000
      5       0.3127      1.00000
      6       3.8528     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0813      1.00000
      2      -7.7770      1.00000
      3      -5.7299      1.00000
      4      -2.9592      1.00000
      5       0.3127      1.00000
      6       3.8528     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3360      1.00000
      2      -6.0297      1.00000
      3      -3.9748      1.00000
      4      -1.2484      1.00000
      5       0.8191      1.00000
      6       1.9928      1.00001
      7       2.5485      0.91952
      8       4.2814     -0.00000
      9       5.7568     -0.00000
     10       6.8246     -0.00000
     11       7.8878     -0.00000
     12       9.4542      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3360      1.00000
      2      -6.0297      1.00000
      3      -3.9748      1.00000
      4      -1.2484      1.00000
      5       0.8191      1.00000
      6       1.9928      1.00001
      7       2.5485      0.91952
      8       4.2814     -0.00000
      9       5.7568     -0.00000
     10       6.8246     -0.00000
     11       7.8878     -0.00000
     12       9.4543      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3360      1.00000
      2      -6.0297      1.00000
      3      -3.9748      1.00000
      4      -1.2484      1.00000
      5       0.8191      1.00000
      6       1.9928      1.00001
      7       2.5485      0.91952
      8       4.2814     -0.00000
      9       5.7568     -0.00000
     10       6.8246     -0.00000
     11       7.8878     -0.00000
     12       9.4550      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0822      1.00000
      2      -3.7844      1.00000
      3      -2.3371      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5125      1.00000
      8       3.8674     -0.00000
      9       4.2821     -0.00000
     10       6.7568     -0.00000
     11       7.6615     -0.00000
     12       9.8428      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0822      1.00000
      2      -3.7844      1.00000
      3      -2.3371      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5125      1.00000
      8       3.8674     -0.00000
      9       4.2821     -0.00000
     10       6.7568     -0.00000
     11       7.6615     -0.00000
     12       9.8428      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0822      1.00000
      2      -3.7844      1.00000
      3      -2.3371      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5125      1.00000
      8       3.8674     -0.00000
      9       4.2821     -0.00000
     10       6.7568     -0.00000
     11       7.6615     -0.00000
     12       9.8428      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5723      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4763      1.00000
      5      -1.1560      1.00000
      6       2.7495      0.18572
      7       5.1344     -0.00000
      8       7.1255     -0.00000
      9       7.2849     -0.00000
     10      10.4627      0.00000
     11      10.4856      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5723      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4763      1.00000
      5      -1.1560      1.00000
      6       2.7495      0.18573
      7       5.1344     -0.00000
      8       7.1255     -0.00000
      9       7.2849     -0.00000
     10      10.4627      0.00000
     11      10.4856      0.00000
     12      11.2375      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5723      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4763      1.00000
      5      -1.1560      1.00000
      6       2.7495      0.18572
      7       5.1344     -0.00000
      8       7.1255     -0.00000
      9       7.2849     -0.00000
     10      10.4627      0.00000
     11      10.4856      0.00000
     12      11.1836      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1444      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1444      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1444      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1444      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1444      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1444      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6128      1.00000
      2      -3.5484      1.00000
      3      -2.3591      1.00000
      4      -2.2716      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4886      1.01118
      8       2.8723     -0.02707
      9       5.3705     -0.00000
     10       5.8560     -0.00000
     11       7.0037     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6128      1.00000
      2      -3.5484      1.00000
      3      -2.3591      1.00000
      4      -2.2716      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4886      1.01118
      8       2.8723     -0.02707
      9       5.3705     -0.00000
     10       5.8560     -0.00000
     11       7.0037     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6128      1.00000
      2      -3.5484      1.00000
      3      -2.3591      1.00000
      4      -2.2716      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4886      1.01118
      8       2.8723     -0.02707
      9       5.3705     -0.00000
     10       5.8560     -0.00000
     11       7.0037     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2087      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1259     -0.00000
      8       5.6532     -0.00000
      9       6.3974     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0135     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2087      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1259     -0.00000
      8       5.6532     -0.00000
      9       6.3974     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2087      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1259     -0.00000
      8       5.6532     -0.00000
      9       6.3974     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5876      1.00000
      2      -3.2911      1.00000
      3      -1.2735      1.00000
      4       0.6896      1.00000
      5       0.7823      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00102
      8       2.5904      0.80348
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8406     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5876      1.00000
      2      -3.2911      1.00000
      3      -1.2735      1.00000
      4       0.6896      1.00000
      5       0.7823      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00102
      8       2.5904      0.80348
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8407     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5876      1.00000
      2      -3.2911      1.00000
      3      -1.2735      1.00000
      4       0.6896      1.00000
      5       0.7823      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00102
      8       2.5904      0.80348
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8407     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1307      1.00000
      2      -2.0533      1.00000
      3      -0.8778      1.00000
      4      -0.8357      1.00000
      5       0.5906      1.00000
      6       0.7613      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9854     -0.00000
     10       4.3001     -0.00000
     11       4.6919     -0.00000
     12       6.7521     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1307      1.00000
      2      -2.0533      1.00000
      3      -0.8778      1.00000
      4      -0.8357      1.00000
      5       0.5906      1.00000
      6       0.7613      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9854     -0.00000
     10       4.3001     -0.00000
     11       4.6919     -0.00000
     12       6.7521     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1307      1.00000
      2      -2.0533      1.00000
      3      -0.8778      1.00000
      4      -0.8357      1.00000
      5       0.5906      1.00000
      6       0.7613      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9854     -0.00000
     10       4.3001     -0.00000
     11       4.6919     -0.00000
     12       6.7521     -0.00000
 Fermi energy:         2.6683095100

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3168      1.00000
      2     -10.0159      1.00000
      3      -7.9852      1.00000
      4      -5.2402      1.00000
      5      -1.9050      1.00000
      6       2.0269      1.00003
      7       4.5076     -0.00000
      8       6.5171     -0.00000
      9       6.6998     -0.00000
     10      10.8363      0.00000
     11      10.8464      0.00000
     12      15.5955      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.7675      1.00000
      3      -7.7348      1.00000
      4      -4.9851      1.00000
      5      -1.6547      1.00000
      6       2.2734      1.00867
      7       4.7189     -0.00000
      8       6.7235     -0.00000
      9       6.9008     -0.00000
     10      10.9708      0.00000
     11      11.0267      0.00000
     12      12.3656      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.7675      1.00000
      3      -7.7348      1.00000
      4      -4.9851      1.00000
      5      -1.6547      1.00000
      6       2.2734      1.00867
      7       4.7189     -0.00000
      8       6.7235     -0.00000
      9       6.9008     -0.00000
     10      10.9708      0.00000
     11      11.0267      0.00000
     12      12.3656      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.7675      1.00000
      3      -7.7348      1.00000
      4      -4.9851      1.00000
      5      -1.6547      1.00000
      6       2.2734      1.00867
      7       4.7189     -0.00000
      8       6.7235     -0.00000
      9       6.9008     -0.00000
     10      10.9708      0.00000
     11      11.0267      0.00000
     12      12.3656      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3241      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2223      1.00000
      5      -0.9079      1.00000
      6       2.9784     -0.02535
      7       5.3341     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6239      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3241      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2223      1.00000
      5      -0.9079      1.00000
      6       2.9784     -0.02535
      7       5.3341     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6239      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3241      1.00000
      2      -9.0217      1.00000
      3      -6.9836      1.00000
      4      -4.2223      1.00000
      5      -0.9079      1.00000
      6       2.9784     -0.02535
      7       5.3341     -0.00000
      8       7.2771     -0.00000
      9       7.4455     -0.00000
     10       8.6239      0.00000
     11       9.4706      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0813      1.00000
      2      -7.7770      1.00000
      3      -5.7299      1.00000
      4      -2.9592      1.00000
      5       0.3127      1.00000
      6       3.8528     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0813      1.00000
      2      -7.7770      1.00000
      3      -5.7299      1.00000
      4      -2.9592      1.00000
      5       0.3127      1.00000
      6       3.8528     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0813      1.00000
      2      -7.7770      1.00000
      3      -5.7299      1.00000
      4      -2.9592      1.00000
      5       0.3127      1.00000
      6       3.8528     -0.00000
      7       4.8044     -0.00000
      8       5.8551     -0.00000
      9       6.4571     -0.00000
     10       7.6448     -0.00000
     11       8.3830      0.00000
     12       8.6486      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3360      1.00000
      2      -6.0297      1.00000
      3      -3.9748      1.00000
      4      -1.2484      1.00000
      5       0.8191      1.00000
      6       1.9928      1.00001
      7       2.5485      0.91952
      8       4.2814     -0.00000
      9       5.7568     -0.00000
     10       6.8246     -0.00000
     11       7.8878     -0.00000
     12       9.4540      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3360      1.00000
      2      -6.0297      1.00000
      3      -3.9748      1.00000
      4      -1.2484      1.00000
      5       0.8191      1.00000
      6       1.9928      1.00001
      7       2.5485      0.91952
      8       4.2814     -0.00000
      9       5.7568     -0.00000
     10       6.8246     -0.00000
     11       7.8878     -0.00000
     12       9.4542      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3360      1.00000
      2      -6.0297      1.00000
      3      -3.9748      1.00000
      4      -1.2484      1.00000
      5       0.8191      1.00000
      6       1.9928      1.00001
      7       2.5485      0.91952
      8       4.2814     -0.00000
      9       5.7568     -0.00000
     10       6.8246     -0.00000
     11       7.8878     -0.00000
     12       9.4540      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0822      1.00000
      2      -3.7844      1.00000
      3      -2.3371      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5125      1.00000
      8       3.8674     -0.00000
      9       4.2821     -0.00000
     10       6.7568     -0.00000
     11       7.6615     -0.00000
     12       9.8428      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0822      1.00000
      2      -3.7844      1.00000
      3      -2.3371      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5125      1.00000
      8       3.8674     -0.00000
      9       4.2821     -0.00000
     10       6.7568     -0.00000
     11       7.6615     -0.00000
     12       9.8428      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0822      1.00000
      2      -3.7844      1.00000
      3      -2.3371      1.00000
      4      -1.8270      1.00000
      5      -0.9837      1.00000
      6       0.9223      1.00000
      7       1.5125      1.00000
      8       3.8674     -0.00000
      9       4.2821     -0.00000
     10       6.7568     -0.00000
     11       7.6615     -0.00000
     12       9.8428      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5723      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4763      1.00000
      5      -1.1560      1.00000
      6       2.7495      0.18572
      7       5.1344     -0.00000
      8       7.1255     -0.00000
      9       7.2849     -0.00000
     10      10.4627      0.00000
     11      10.4856      0.00000
     12      11.1825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5723      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4763      1.00000
      5      -1.1560      1.00000
      6       2.7495      0.18572
      7       5.1344     -0.00000
      8       7.1255     -0.00000
      9       7.2849     -0.00000
     10      10.4627      0.00000
     11      10.4856      0.00000
     12      11.1823      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5723      1.00000
      2      -9.2704      1.00000
      3      -7.2341      1.00000
      4      -4.4763      1.00000
      5      -1.1560      1.00000
      6       2.7495      0.18572
      7       5.1344     -0.00000
      8       7.1255     -0.00000
      9       7.2849     -0.00000
     10      10.4627      0.00000
     11      10.4856      0.00000
     12      11.1834      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1445      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1445      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1445      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1445      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1445      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5789      1.00000
      2      -8.2754      1.00000
      3      -6.2319      1.00000
      4      -3.4630      1.00000
      5      -0.1686      1.00000
      6       3.6295     -0.00000
      7       5.8480     -0.00000
      8       6.7191     -0.00000
      9       7.7318     -0.00000
     10       7.9471     -0.00000
     11       8.2541      0.00000
     12       9.1445      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2146     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0854      1.00000
      2      -6.7798      1.00000
      3      -4.7272      1.00000
      4      -1.9625      1.00000
      5       1.2191      1.00000
      6       2.9082     -0.03535
      7       4.1564     -0.00000
      8       5.1813     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8670     -0.00000
     12       8.4599      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0862      1.00000
      2      -4.7815      1.00000
      3      -2.7353      1.00000
      4      -0.7098      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00207
      8       3.3965     -0.00000
      9       5.3841     -0.00000
     10       6.6560     -0.00000
     11       7.3541     -0.00000
     12       8.2787      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6128      1.00000
      2      -3.5484      1.00000
      3      -2.3591      1.00000
      4      -2.2716      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4886      1.01118
      8       2.8723     -0.02707
      9       5.3705     -0.00000
     10       5.8560     -0.00000
     11       7.0037     -0.00000
     12       8.1172     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6128      1.00000
      2      -3.5484      1.00000
      3      -2.3591      1.00000
      4      -2.2716      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4886      1.01118
      8       2.8723     -0.02707
      9       5.3705     -0.00000
     10       5.8560     -0.00000
     11       7.0037     -0.00000
     12       8.1172     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6128      1.00000
      2      -3.5484      1.00000
      3      -2.3591      1.00000
      4      -2.2716      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4886      1.01118
      8       2.8723     -0.02707
      9       5.3705     -0.00000
     10       5.8560     -0.00000
     11       7.0037     -0.00000
     12       8.1172     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2087      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1259     -0.00000
      8       5.6532     -0.00000
      9       6.3974     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0135     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2087      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1259     -0.00000
      8       5.6532     -0.00000
      9       6.3974     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.0299      1.00000
      3      -4.9789      1.00000
      4      -2.2087      1.00000
      5       1.0307      1.00000
      6       4.3917     -0.00000
      7       5.1259     -0.00000
      8       5.6532     -0.00000
      9       6.3974     -0.00000
     10       6.5670     -0.00000
     11       7.1199     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59869
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59868
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5887      1.00000
      2      -5.2830      1.00000
      3      -3.2298      1.00000
      4      -0.5242      1.00000
      5       1.5276      1.00000
      6       2.6448      0.59869
      7       3.2169     -0.00037
      8       4.2731     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6184     -0.00000
     12       7.3616     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3355      1.00000
      2      -3.0430      1.00000
      3      -1.5998      1.00000
      4      -1.1063      1.00000
      5      -0.2567      1.00000
      6       1.6167      1.00000
      7       2.1343      1.00052
      8       3.5754     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5876      1.00000
      2      -3.2911      1.00000
      3      -1.2735      1.00000
      4       0.6896      1.00000
      5       0.7823      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00102
      8       2.5904      0.80348
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8406     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5876      1.00000
      2      -3.2911      1.00000
      3      -1.2735      1.00000
      4       0.6896      1.00000
      5       0.7823      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00102
      8       2.5904      0.80348
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8406     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5876      1.00000
      2      -3.2911      1.00000
      3      -1.2735      1.00000
      4       0.6896      1.00000
      5       0.7823      1.00000
      6       1.3426      1.00000
      7       2.1625      1.00102
      8       2.5904      0.80348
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9229     -0.00000
     12       6.8406     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1307      1.00000
      2      -2.0533      1.00000
      3      -0.8778      1.00000
      4      -0.8357      1.00000
      5       0.5906      1.00000
      6       0.7613      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9854     -0.00000
     10       4.3001     -0.00000
     11       4.6919     -0.00000
     12       6.7521     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1307      1.00000
      2      -2.0533      1.00000
      3      -0.8778      1.00000
      4      -0.8357      1.00000
      5       0.5906      1.00000
      6       0.7613      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9854     -0.00000
     10       4.3001     -0.00000
     11       4.6919     -0.00000
     12       6.7521     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1307      1.00000
      2      -2.0533      1.00000
      3      -0.8778      1.00000
      4      -0.8357      1.00000
      5       0.5906      1.00000
      6       0.7613      1.00000
      7       1.6346      1.00000
      8       1.8624      1.00000
      9       3.9854     -0.00000
     10       4.3001     -0.00000
     11       4.6919     -0.00000
     12       6.7521     -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
117.904 -62.959   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.959  33.620  -0.000   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.3678: real time     99.7179
    FORNL :  cpu time      0.1984: real time      0.1998
    FORCOR:  cpu time      1.2019: real time      1.2048
    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
 -----------------------------------------------------------------------------------------------
   -.197E-05 0.648E-06 0.155E+03   0.531E-13 0.294E-13 -.154E+03   0.230E-05 -.655E-06 -.898E+00
   -.598E-06 0.551E-07 0.509E+02   -.136E-12 -.819E-13 -.514E+02   0.671E-06 -.866E-07 0.454E+00
   -.188E-07 0.990E-07 -.510E+02   0.133E-12 0.788E-13 0.514E+02   0.233E-06 -.128E-06 -.444E+00
   -.177E-05 0.262E-06 -.155E+03   -.465E-13 -.270E-13 0.154E+03   0.212E-05 -.139E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.550E-05 0.612E-06 -.254E-01   0.416E-14 -.674E-15 0.000E+00   0.532E-05 -.101E-05 0.295E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.004147
      1.42873      0.82488      2.34474        -0.000001     -0.000000     -0.003067
      2.85746      1.64976      4.69774         0.000001      0.000000     -0.001333
      0.00000      0.00000      7.04448         0.000000      0.000000      0.008547
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.025124


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92968576 eV

  energy  without entropy=      -10.92755618  energy(sigma->0) =      -10.92897590
 
 d Force = 0.1556355E-06[-0.166E-06, 0.477E-06]  d Energy = 0.9667809E-06-0.811E-06
 d Force = 0.9170462E-04[ 0.917E-04, 0.917E-04]  d Ewald  = 0.9170462E-04 0.284E-12


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


    POTLOK:  cpu time      1.2017: real time      1.2046


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.406E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0479
 eigenvalue spectrum of G is  0.0479


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


    WAVPRE:  cpu time      0.6611: real time      0.8041
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.0314: real time      0.0315
    POTLOK:  cpu time      1.2045: real time      1.2074
    EDDIAG:  cpu time    136.5316: real time    137.0335
    CHARGE:  cpu time      0.1030: real time      0.1036
 writing wavefunctions
     LOOP+:  cpu time   1473.2662: real time   1479.0526


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4101: real time      0.4113
    SETDIJ:  cpu time      0.7935: real time      0.7952
    TRIAL :  cpu time    135.0939: real time    135.5854
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1033: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    136.4044: real time    136.9917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6432007E-03  (-0.1895503E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0025692 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.18962993
  -exchange      EXHF   =        26.44214967
  -V(xc)+E(xc)   XCENC  =       -66.90914894
  PAW double counting   =     82826.89120474   -82746.12846867
  entropy T*S    EENTRO =        -0.00213836
  eigenvalues    EBANDS =       -34.51411274
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92903423 eV

  energy without entropy =      -10.92689587  energy(sigma->0) =      -10.92832144
  exchange ACFDT corr.  =        -0.00338654  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7945: real time      0.7962
    TRIAL :  cpu time    136.2186: real time    136.7130
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.5286: real time    138.0262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5060272E-03  ( 0.3944857E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0025690 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17970491
  -exchange      EXHF   =        26.44208422
  -V(xc)+E(xc)   XCENC  =       -66.90917252
  PAW double counting   =     82827.00266555   -82746.23994109
  entropy T*S    EENTRO =        -0.00213952
  eigenvalues    EBANDS =       -34.52444298
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92954025 eV

  energy without entropy =      -10.92740073  energy(sigma->0) =      -10.92882708
  exchange ACFDT corr.  =        -0.00338660  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4104
    SETDIJ:  cpu time      0.7925: real time      0.7941
    TRIAL :  cpu time    135.5993: real time    136.0912
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.9068: real time    137.4020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4451926E-04  (-0.5303212E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025692 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17266371
  -exchange      EXHF   =        26.44202675
  -V(xc)+E(xc)   XCENC  =       -66.90919264
  PAW double counting   =     82827.06350147   -82746.30078192
  entropy T*S    EENTRO =        -0.00213961
  eigenvalues    EBANDS =       -34.53135600
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92949573 eV

  energy without entropy =      -10.92735612  energy(sigma->0) =      -10.92878253
  exchange ACFDT corr.  =        -0.00338742  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4100
    SETDIJ:  cpu time      0.7920: real time      0.7936
    TRIAL :  cpu time    136.6091: real time    137.1076
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.9159: real time    138.4176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617378E-03  ( 0.2199546E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025693 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17219251
  -exchange      EXHF   =        26.44200743
  -V(xc)+E(xc)   XCENC  =       -66.90919981
  PAW double counting   =     82827.26811251   -82746.50540494
  entropy T*S    EENTRO =        -0.00213973
  eigenvalues    EBANDS =       -34.53195037
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965747 eV

  energy without entropy =      -10.92751774  energy(sigma->0) =      -10.92894423
  exchange ACFDT corr.  =        -0.00338733  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4101
    SETDIJ:  cpu time      0.7897: real time      0.7914
    TRIAL :  cpu time    136.3789: real time    136.8730
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    137.6836: real time    138.1810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2662731E-04  (-0.1465067E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025693 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17527246
  -exchange      EXHF   =        26.44201579
  -V(xc)+E(xc)   XCENC  =       -66.90919673
  PAW double counting   =     82827.44096306   -82746.67826289
  entropy T*S    EENTRO =        -0.00213966
  eigenvalues    EBANDS =       -34.52884771
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963085 eV

  energy without entropy =      -10.92749118  energy(sigma->0) =      -10.92891763
  exchange ACFDT corr.  =        -0.00338744  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4099
    SETDIJ:  cpu time      0.7892: real time      0.7909
    TRIAL :  cpu time    135.7024: real time    136.1955
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.0064: real time    137.5028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5076939E-04  ( 0.7710366E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025694 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17759460
  -exchange      EXHF   =        26.44202843
  -V(xc)+E(xc)   XCENC  =       -66.90919177
  PAW double counting   =     82827.61036313   -82746.84767708
  entropy T*S    EENTRO =        -0.00213971
  eigenvalues    EBANDS =       -34.52657990
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968161 eV

  energy without entropy =      -10.92754191  energy(sigma->0) =      -10.92896838
  exchange ACFDT corr.  =        -0.00338745  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4097
    SETDIJ:  cpu time      0.7904: real time      0.7920
    TRIAL :  cpu time    136.4747: real time    136.9694
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    137.7792: real time    138.2773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1083771E-04  (-0.4029794E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025694 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17780563
  -exchange      EXHF   =        26.44203302
  -V(xc)+E(xc)   XCENC  =       -66.90918978
  PAW double counting   =     82827.69044885   -82746.92776268
  entropy T*S    EENTRO =        -0.00213970
  eigenvalues    EBANDS =       -34.52636467
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967078 eV

  energy without entropy =      -10.92753107  energy(sigma->0) =      -10.92895754
  exchange ACFDT corr.  =        -0.00338748  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4105
    SETDIJ:  cpu time      0.7918: real time      0.7934
    TRIAL :  cpu time    136.8338: real time    137.3314
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    138.1409: real time    138.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572930E-04  ( 0.2191353E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025695 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17683354
  -exchange      EXHF   =        26.44203105
  -V(xc)+E(xc)   XCENC  =       -66.90919047
  PAW double counting   =     82827.75772129   -82746.99503376
  entropy T*S    EENTRO =        -0.00213982
  eigenvalues    EBANDS =       -34.52735120
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968651 eV

  energy without entropy =      -10.92754668  energy(sigma->0) =      -10.92897323
  exchange ACFDT corr.  =        -0.00338744  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4097
    SETDIJ:  cpu time      0.7916: real time      0.7933
    TRIAL :  cpu time    135.7219: real time    136.2170
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1037: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    137.0279: real time    137.5264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3833810E-05  (-0.1079790E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025694 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17614021
  -exchange      EXHF   =        26.44202881
  -V(xc)+E(xc)   XCENC  =       -66.90919100
  PAW double counting   =     82827.81405968   -82747.05137308
  entropy T*S    EENTRO =        -0.00213998
  eigenvalues    EBANDS =       -34.52803687
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968267 eV

  energy without entropy =      -10.92754270  energy(sigma->0) =      -10.92896935
  exchange ACFDT corr.  =        -0.00338751  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4105
    SETDIJ:  cpu time      0.7907: real time      0.7923
    TRIAL :  cpu time    135.8824: real time    136.3872
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    136.1394: real time    136.6490
    CHARGE:  cpu time      0.1031: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time    273.3274: real time    274.3451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4652071E-05  ( 0.4857807E-06)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025694 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.57167667
  -Hartree energ DENC   =      -501.17617628
  -exchange      EXHF   =        26.44202898
  -V(xc)+E(xc)   XCENC  =       -66.90919071
  PAW double counting   =     82827.86395978   -82747.10127323
  entropy T*S    EENTRO =        -0.00214012
  eigenvalues    EBANDS =       -34.52800533
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968732 eV

  energy without entropy =      -10.92754721  energy(sigma->0) =      -10.92897395
  exchange ACFDT corr.  =        -0.00338762  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0875


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3783       2 -70.4145       3 -70.4164       4 -70.3828
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7852     alpha+bet : -8.1680

 Fermi energy:         2.6683207108

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3166      1.00000
      2     -10.0158      1.00000
      3      -7.9852      1.00000
      4      -5.2404      1.00000
      5      -1.9051      1.00000
      6       2.0265      1.00003
      7       4.5075     -0.00000
      8       6.5170     -0.00000
      9       6.6996     -0.00000
     10      10.8361      0.00000
     11      10.8465      0.00000
     12      15.5954      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0685      1.00000
      2      -9.7674      1.00000
      3      -7.7348      1.00000
      4      -4.9853      1.00000
      5      -1.6548      1.00000
      6       2.2730      1.00863
      7       4.7188     -0.00000
      8       6.7234     -0.00000
      9       6.9006     -0.00000
     10      10.9707      0.00000
     11      11.0267      0.00000
     12      12.3657      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0685      1.00000
      2      -9.7674      1.00000
      3      -7.7348      1.00000
      4      -4.9853      1.00000
      5      -1.6548      1.00000
      6       2.2730      1.00863
      7       4.7188     -0.00000
      8       6.7234     -0.00000
      9       6.9006     -0.00000
     10      10.9707      0.00000
     11      11.0267      0.00000
     12      12.3657      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0685      1.00000
      2      -9.7674      1.00000
      3      -7.7348      1.00000
      4      -4.9853      1.00000
      5      -1.6548      1.00000
      6       2.2730      1.00863
      7       4.7188     -0.00000
      8       6.7234     -0.00000
      9       6.9006     -0.00000
     10      10.9707      0.00000
     11      11.0267      0.00000
     12      12.3657      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.0216      1.00000
      3      -6.9836      1.00000
      4      -4.2225      1.00000
      5      -0.9080      1.00000
      6       2.9781     -0.02542
      7       5.3340     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6240      0.00000
     11       9.4707      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.0216      1.00000
      3      -6.9836      1.00000
      4      -4.2225      1.00000
      5      -0.9080      1.00000
      6       2.9781     -0.02542
      7       5.3340     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6240      0.00000
     11       9.4707      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.0216      1.00000
      3      -6.9836      1.00000
      4      -4.2225      1.00000
      5      -0.9080      1.00000
      6       2.9781     -0.02542
      7       5.3340     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6240      0.00000
     11       9.4707      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0812      1.00000
      2      -7.7769      1.00000
      3      -5.7299      1.00000
      4      -2.9594      1.00000
      5       0.3126      1.00000
      6       3.8527     -0.00000
      7       4.8044     -0.00000
      8       5.8552     -0.00000
      9       6.4570     -0.00000
     10       7.6448     -0.00000
     11       8.3829      0.00000
     12       8.6484      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0812      1.00000
      2      -7.7769      1.00000
      3      -5.7299      1.00000
      4      -2.9594      1.00000
      5       0.3126      1.00000
      6       3.8527     -0.00000
      7       4.8044     -0.00000
      8       5.8552     -0.00000
      9       6.4570     -0.00000
     10       7.6448     -0.00000
     11       8.3829      0.00000
     12       8.6484      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0812      1.00000
      2      -7.7769      1.00000
      3      -5.7299      1.00000
      4      -2.9594      1.00000
      5       0.3126      1.00000
      6       3.8527     -0.00000
      7       4.8044     -0.00000
      8       5.8552     -0.00000
      9       6.4570     -0.00000
     10       7.6448     -0.00000
     11       8.3829      0.00000
     12       8.6484      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3359      1.00000
      2      -6.0296      1.00000
      3      -3.9748      1.00000
      4      -1.2486      1.00000
      5       0.8192      1.00000
      6       1.9929      1.00001
      7       2.5486      0.91937
      8       4.2814     -0.00000
      9       5.7566     -0.00000
     10       6.8244     -0.00000
     11       7.8877     -0.00000
     12       9.4541      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3359      1.00000
      2      -6.0296      1.00000
      3      -3.9748      1.00000
      4      -1.2486      1.00000
      5       0.8192      1.00000
      6       1.9929      1.00001
      7       2.5486      0.91937
      8       4.2814     -0.00000
      9       5.7566     -0.00000
     10       6.8244     -0.00000
     11       7.8877     -0.00000
     12       9.4541      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3359      1.00000
      2      -6.0296      1.00000
      3      -3.9748      1.00000
      4      -1.2486      1.00000
      5       0.8192      1.00000
      6       1.9929      1.00001
      7       2.5486      0.91937
      8       4.2814     -0.00000
      9       5.7566     -0.00000
     10       6.8244     -0.00000
     11       7.8877     -0.00000
     12       9.4546      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0820      1.00000
      2      -3.7843      1.00000
      3      -2.3370      1.00000
      4      -1.8270      1.00000
      5      -0.9836      1.00000
      6       0.9222      1.00000
      7       1.5124      1.00000
      8       3.8673     -0.00000
      9       4.2820     -0.00000
     10       6.7568     -0.00000
     11       7.6613     -0.00000
     12       9.8429      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0820      1.00000
      2      -3.7843      1.00000
      3      -2.3370      1.00000
      4      -1.8270      1.00000
      5      -0.9836      1.00000
      6       0.9222      1.00000
      7       1.5124      1.00000
      8       3.8673     -0.00000
      9       4.2820     -0.00000
     10       6.7568     -0.00000
     11       7.6613     -0.00000
     12       9.8429      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0820      1.00000
      2      -3.7843      1.00000
      3      -2.3370      1.00000
      4      -1.8270      1.00000
      5      -0.9836      1.00000
      6       0.9222      1.00000
      7       1.5124      1.00000
      8       3.8673     -0.00000
      9       4.2820     -0.00000
     10       6.7568     -0.00000
     11       7.6613     -0.00000
     12       9.8429      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5722      1.00000
      2      -9.2703      1.00000
      3      -7.2341      1.00000
      4      -4.4765      1.00000
      5      -1.1561      1.00000
      6       2.7492      0.18671
      7       5.1343     -0.00000
      8       7.1255     -0.00000
      9       7.2848     -0.00000
     10      10.4628      0.00000
     11      10.4857      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5722      1.00000
      2      -9.2703      1.00000
      3      -7.2341      1.00000
      4      -4.4765      1.00000
      5      -1.1561      1.00000
      6       2.7492      0.18672
      7       5.1343     -0.00000
      8       7.1255     -0.00000
      9       7.2848     -0.00000
     10      10.4628      0.00000
     11      10.4857      0.00000
     12      11.2367      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5722      1.00000
      2      -9.2703      1.00000
      3      -7.2341      1.00000
      4      -4.4765      1.00000
      5      -1.1561      1.00000
      6       2.7492      0.18671
      7       5.1343     -0.00000
      8       7.1255     -0.00000
      9       7.2848     -0.00000
     10      10.4628      0.00000
     11      10.4857      0.00000
     12      11.1835      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
      6       2.9083     -0.03536
      7       4.1565     -0.00000
      8       5.1811     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
      6       2.9083     -0.03536
      7       4.1565     -0.00000
      8       5.1811     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
      6       2.9083     -0.03536
      7       4.1565     -0.00000
      8       5.1811     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
      6       2.9083     -0.03536
      7       4.1565     -0.00000
      8       5.1811     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
      6       2.9083     -0.03536
      7       4.1565     -0.00000
      8       5.1811     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
      6       2.9083     -0.03536
      7       4.1565     -0.00000
      8       5.1811     -0.00000
      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6127      1.00000
      2      -3.5482      1.00000
      3      -2.3590      1.00000
      4      -2.2714      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4884      1.01130
      8       2.8721     -0.02700
      9       5.3704     -0.00000
     10       5.8559     -0.00000
     11       7.0038     -0.00000
     12       8.1173     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6127      1.00000
      2      -3.5482      1.00000
      3      -2.3590      1.00000
      4      -2.2714      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4884      1.01130
      8       2.8721     -0.02700
      9       5.3704     -0.00000
     10       5.8559     -0.00000
     11       7.0038     -0.00000
     12       8.1173     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6127      1.00000
      2      -3.5482      1.00000
      3      -2.3590      1.00000
      4      -2.2714      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4884      1.01130
      8       2.8721     -0.02700
      9       5.3704     -0.00000
     10       5.8559     -0.00000
     11       7.0038     -0.00000
     12       8.1173     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.0297      1.00000
      3      -4.9789      1.00000
      4      -2.2089      1.00000
      5       1.0306      1.00000
      6       4.3916     -0.00000
      7       5.1260     -0.00000
      8       5.6532     -0.00000
      9       6.3975     -0.00000
     10       6.5671     -0.00000
     11       7.1198     -0.00000
     12       8.0135     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.0297      1.00000
      3      -4.9789      1.00000
      4      -2.2089      1.00000
      5       1.0306      1.00000
      6       4.3916     -0.00000
      7       5.1260     -0.00000
      8       5.6532     -0.00000
      9       6.3975     -0.00000
     10       6.5671     -0.00000
     11       7.1198     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.0297      1.00000
      3      -4.9789      1.00000
      4      -2.2089      1.00000
      5       1.0306      1.00000
      6       4.3916     -0.00000
      7       5.1260     -0.00000
      8       5.6532     -0.00000
      9       6.3975     -0.00000
     10       6.5671     -0.00000
     11       7.1198     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59836
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59836
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5875      1.00000
      2      -3.2910      1.00000
      3      -1.2735      1.00000
      4       0.6897      1.00000
      5       0.7824      1.00000
      6       1.3426      1.00000
      7       2.1626      1.00102
      8       2.5905      0.80326
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8405     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5875      1.00000
      2      -3.2910      1.00000
      3      -1.2735      1.00000
      4       0.6897      1.00000
      5       0.7824      1.00000
      6       1.3426      1.00000
      7       2.1626      1.00102
      8       2.5905      0.80326
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8405     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5875      1.00000
      2      -3.2910      1.00000
      3      -1.2735      1.00000
      4       0.6897      1.00000
      5       0.7824      1.00000
      6       1.3426      1.00000
      7       2.1626      1.00102
      8       2.5905      0.80326
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8405     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1305      1.00000
      2      -2.0532      1.00000
      3      -0.8777      1.00000
      4      -0.8356      1.00000
      5       0.5907      1.00000
      6       0.7614      1.00000
      7       1.6346      1.00000
      8       1.8625      1.00000
      9       3.9853     -0.00000
     10       4.3000     -0.00000
     11       4.6917     -0.00000
     12       6.7519     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1305      1.00000
      2      -2.0532      1.00000
      3      -0.8777      1.00000
      4      -0.8356      1.00000
      5       0.5907      1.00000
      6       0.7614      1.00000
      7       1.6346      1.00000
      8       1.8625      1.00000
      9       3.9853     -0.00000
     10       4.3000     -0.00000
     11       4.6917     -0.00000
     12       6.7519     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1305      1.00000
      2      -2.0532      1.00000
      3      -0.8777      1.00000
      4      -0.8356      1.00000
      5       0.5907      1.00000
      6       0.7614      1.00000
      7       1.6346      1.00000
      8       1.8625      1.00000
      9       3.9853     -0.00000
     10       4.3000     -0.00000
     11       4.6917     -0.00000
     12       6.7519     -0.00000
 Fermi energy:         2.6683207108

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3166      1.00000
      2     -10.0158      1.00000
      3      -7.9852      1.00000
      4      -5.2404      1.00000
      5      -1.9051      1.00000
      6       2.0265      1.00003
      7       4.5075     -0.00000
      8       6.5170     -0.00000
      9       6.6996     -0.00000
     10      10.8361      0.00000
     11      10.8465      0.00000
     12      15.5955      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0685      1.00000
      2      -9.7674      1.00000
      3      -7.7348      1.00000
      4      -4.9853      1.00000
      5      -1.6548      1.00000
      6       2.2730      1.00863
      7       4.7188     -0.00000
      8       6.7234     -0.00000
      9       6.9006     -0.00000
     10      10.9707      0.00000
     11      11.0267      0.00000
     12      12.3657      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0685      1.00000
      2      -9.7674      1.00000
      3      -7.7348      1.00000
      4      -4.9853      1.00000
      5      -1.6548      1.00000
      6       2.2730      1.00863
      7       4.7188     -0.00000
      8       6.7234     -0.00000
      9       6.9006     -0.00000
     10      10.9707      0.00000
     11      11.0267      0.00000
     12      12.3657      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0685      1.00000
      2      -9.7674      1.00000
      3      -7.7348      1.00000
      4      -4.9853      1.00000
      5      -1.6548      1.00000
      6       2.2730      1.00863
      7       4.7188     -0.00000
      8       6.7234     -0.00000
      9       6.9006     -0.00000
     10      10.9707      0.00000
     11      11.0267      0.00000
     12      12.3657      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.0216      1.00000
      3      -6.9836      1.00000
      4      -4.2225      1.00000
      5      -0.9080      1.00000
      6       2.9781     -0.02542
      7       5.3340     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6240      0.00000
     11       9.4707      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.0216      1.00000
      3      -6.9836      1.00000
      4      -4.2225      1.00000
      5      -0.9080      1.00000
      6       2.9781     -0.02542
      7       5.3340     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6240      0.00000
     11       9.4707      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.0216      1.00000
      3      -6.9836      1.00000
      4      -4.2225      1.00000
      5      -0.9080      1.00000
      6       2.9781     -0.02542
      7       5.3340     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6240      0.00000
     11       9.4707      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0812      1.00000
      2      -7.7769      1.00000
      3      -5.7299      1.00000
      4      -2.9594      1.00000
      5       0.3126      1.00000
      6       3.8527     -0.00000
      7       4.8044     -0.00000
      8       5.8552     -0.00000
      9       6.4570     -0.00000
     10       7.6448     -0.00000
     11       8.3829      0.00000
     12       8.6484      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0812      1.00000
      2      -7.7769      1.00000
      3      -5.7299      1.00000
      4      -2.9594      1.00000
      5       0.3126      1.00000
      6       3.8527     -0.00000
      7       4.8044     -0.00000
      8       5.8552     -0.00000
      9       6.4570     -0.00000
     10       7.6448     -0.00000
     11       8.3829      0.00000
     12       8.6484      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0812      1.00000
      2      -7.7769      1.00000
      3      -5.7299      1.00000
      4      -2.9594      1.00000
      5       0.3126      1.00000
      6       3.8527     -0.00000
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      8       5.8552     -0.00000
      9       6.4570     -0.00000
     10       7.6448     -0.00000
     11       8.3829      0.00000
     12       8.6484      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3359      1.00000
      2      -6.0296      1.00000
      3      -3.9748      1.00000
      4      -1.2486      1.00000
      5       0.8192      1.00000
      6       1.9929      1.00001
      7       2.5486      0.91937
      8       4.2814     -0.00000
      9       5.7566     -0.00000
     10       6.8244     -0.00000
     11       7.8877     -0.00000
     12       9.4539      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3359      1.00000
      2      -6.0296      1.00000
      3      -3.9748      1.00000
      4      -1.2486      1.00000
      5       0.8192      1.00000
      6       1.9929      1.00001
      7       2.5486      0.91937
      8       4.2814     -0.00000
      9       5.7566     -0.00000
     10       6.8244     -0.00000
     11       7.8877     -0.00000
     12       9.4541      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3359      1.00000
      2      -6.0296      1.00000
      3      -3.9748      1.00000
      4      -1.2486      1.00000
      5       0.8192      1.00000
      6       1.9929      1.00001
      7       2.5486      0.91937
      8       4.2814     -0.00000
      9       5.7566     -0.00000
     10       6.8244     -0.00000
     11       7.8877     -0.00000
     12       9.4539      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0820      1.00000
      2      -3.7843      1.00000
      3      -2.3370      1.00000
      4      -1.8270      1.00000
      5      -0.9836      1.00000
      6       0.9222      1.00000
      7       1.5124      1.00000
      8       3.8673     -0.00000
      9       4.2820     -0.00000
     10       6.7568     -0.00000
     11       7.6613     -0.00000
     12       9.8429      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0820      1.00000
      2      -3.7843      1.00000
      3      -2.3370      1.00000
      4      -1.8270      1.00000
      5      -0.9836      1.00000
      6       0.9222      1.00000
      7       1.5124      1.00000
      8       3.8673     -0.00000
      9       4.2820     -0.00000
     10       6.7568     -0.00000
     11       7.6613     -0.00000
     12       9.8429      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0820      1.00000
      2      -3.7843      1.00000
      3      -2.3370      1.00000
      4      -1.8270      1.00000
      5      -0.9836      1.00000
      6       0.9222      1.00000
      7       1.5124      1.00000
      8       3.8673     -0.00000
      9       4.2820     -0.00000
     10       6.7568     -0.00000
     11       7.6613     -0.00000
     12       9.8429      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5722      1.00000
      2      -9.2703      1.00000
      3      -7.2341      1.00000
      4      -4.4765      1.00000
      5      -1.1561      1.00000
      6       2.7492      0.18671
      7       5.1343     -0.00000
      8       7.1255     -0.00000
      9       7.2848     -0.00000
     10      10.4628      0.00000
     11      10.4857      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5722      1.00000
      2      -9.2703      1.00000
      3      -7.2341      1.00000
      4      -4.4765      1.00000
      5      -1.1561      1.00000
      6       2.7492      0.18671
      7       5.1343     -0.00000
      8       7.1255     -0.00000
      9       7.2848     -0.00000
     10      10.4628      0.00000
     11      10.4857      0.00000
     12      11.1823      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5722      1.00000
      2      -9.2703      1.00000
      3      -7.2341      1.00000
      4      -4.4765      1.00000
      5      -1.1561      1.00000
      6       2.7492      0.18671
      7       5.1343     -0.00000
      8       7.1255     -0.00000
      9       7.2848     -0.00000
     10      10.4628      0.00000
     11      10.4857      0.00000
     12      11.1833      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
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      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1446      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
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      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1446      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
      4      -3.4632      1.00000
      5      -0.1686      1.00000
      6       3.6293     -0.00000
      7       5.8480     -0.00000
      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
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      6       3.6293     -0.00000
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      8       6.7192     -0.00000
      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1445      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5787      1.00000
      2      -8.2752      1.00000
      3      -6.2319      1.00000
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      5      -0.1686      1.00000
      6       3.6293     -0.00000
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      9       7.7319     -0.00000
     10       7.9471     -0.00000
     11       8.2540      0.00000
     12       9.1446      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
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     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
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     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
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     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
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      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
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      9       6.0583     -0.00000
     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0853      1.00000
      2      -6.7796      1.00000
      3      -4.7272      1.00000
      4      -1.9627      1.00000
      5       1.2190      1.00000
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      8       5.1811     -0.00000
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     10       7.2145     -0.00000
     11       7.8671     -0.00000
     12       8.4598      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
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      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
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      8       3.3964     -0.00000
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     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
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      8       3.3964     -0.00000
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     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
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      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
      6       1.0176      1.00000
      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0860      1.00000
      2      -4.7814      1.00000
      3      -2.7353      1.00000
      4      -0.7097      1.00000
      5      -0.0475      1.00000
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      7       2.8386     -0.00210
      8       3.3964     -0.00000
      9       5.3839     -0.00000
     10       6.6559     -0.00000
     11       7.3541     -0.00000
     12       8.2786      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6127      1.00000
      2      -3.5482      1.00000
      3      -2.3590      1.00000
      4      -2.2714      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4884      1.01130
      8       2.8721     -0.02700
      9       5.3704     -0.00000
     10       5.8559     -0.00000
     11       7.0038     -0.00000
     12       8.1173     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6127      1.00000
      2      -3.5482      1.00000
      3      -2.3590      1.00000
      4      -2.2714      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4884      1.01130
      8       2.8721     -0.02700
      9       5.3704     -0.00000
     10       5.8559     -0.00000
     11       7.0038     -0.00000
     12       8.1173     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6127      1.00000
      2      -3.5482      1.00000
      3      -2.3590      1.00000
      4      -2.2714      1.00000
      5      -0.5625      1.00000
      6       0.2748      1.00000
      7       2.4884      1.01130
      8       2.8721     -0.02700
      9       5.3704     -0.00000
     10       5.8559     -0.00000
     11       7.0038     -0.00000
     12       8.1173     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.0297      1.00000
      3      -4.9789      1.00000
      4      -2.2089      1.00000
      5       1.0306      1.00000
      6       4.3916     -0.00000
      7       5.1260     -0.00000
      8       5.6532     -0.00000
      9       6.3975     -0.00000
     10       6.5671     -0.00000
     11       7.1198     -0.00000
     12       8.0135     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.0297      1.00000
      3      -4.9789      1.00000
      4      -2.2089      1.00000
      5       1.0306      1.00000
      6       4.3916     -0.00000
      7       5.1260     -0.00000
      8       5.6532     -0.00000
      9       6.3975     -0.00000
     10       6.5671     -0.00000
     11       7.1198     -0.00000
     12       8.0135     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.0297      1.00000
      3      -4.9789      1.00000
      4      -2.2089      1.00000
      5       1.0306      1.00000
      6       4.3916     -0.00000
      7       5.1260     -0.00000
      8       5.6532     -0.00000
      9       6.3975     -0.00000
     10       6.5671     -0.00000
     11       7.1198     -0.00000
     12       8.0135     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5885      1.00000
      2      -5.2829      1.00000
      3      -3.2298      1.00000
      4      -0.5243      1.00000
      5       1.5277      1.00000
      6       2.6449      0.59837
      7       3.2169     -0.00037
      8       4.2732     -0.00000
      9       4.8066     -0.00000
     10       5.5826     -0.00000
     11       6.6182     -0.00000
     12       7.3616     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3353      1.00000
      2      -3.0429      1.00000
      3      -1.5997      1.00000
      4      -1.1063      1.00000
      5      -0.2566      1.00000
      6       1.6167      1.00000
      7       2.1342      1.00052
      8       3.5755     -0.00000
      9       4.4643     -0.00000
     10       5.0810     -0.00000
     11       5.4927     -0.00000
     12       7.0981     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5875      1.00000
      2      -3.2910      1.00000
      3      -1.2735      1.00000
      4       0.6897      1.00000
      5       0.7824      1.00000
      6       1.3426      1.00000
      7       2.1626      1.00102
      8       2.5905      0.80326
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8405     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5875      1.00000
      2      -3.2910      1.00000
      3      -1.2735      1.00000
      4       0.6897      1.00000
      5       0.7824      1.00000
      6       1.3426      1.00000
      7       2.1626      1.00102
      8       2.5905      0.80326
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8405     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5875      1.00000
      2      -3.2910      1.00000
      3      -1.2735      1.00000
      4       0.6897      1.00000
      5       0.7824      1.00000
      6       1.3426      1.00000
      7       2.1626      1.00102
      8       2.5905      0.80326
      9       4.0083     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8405     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1305      1.00000
      2      -2.0532      1.00000
      3      -0.8777      1.00000
      4      -0.8356      1.00000
      5       0.5907      1.00000
      6       0.7614      1.00000
      7       1.6346      1.00000
      8       1.8625      1.00000
      9       3.9853     -0.00000
     10       4.3000     -0.00000
     11       4.6917     -0.00000
     12       6.7519     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1305      1.00000
      2      -2.0532      1.00000
      3      -0.8777      1.00000
      4      -0.8356      1.00000
      5       0.5907      1.00000
      6       0.7614      1.00000
      7       1.6346      1.00000
      8       1.8625      1.00000
      9       3.9853     -0.00000
     10       4.3000     -0.00000
     11       4.6917     -0.00000
     12       6.7519     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1305      1.00000
      2      -2.0532      1.00000
      3      -0.8777      1.00000
      4      -0.8356      1.00000
      5       0.5907      1.00000
      6       0.7614      1.00000
      7       1.6346      1.00000
      8       1.8625      1.00000
      9       3.9853     -0.00000
     10       4.3000     -0.00000
     11       4.6917     -0.00000
     12       6.7519     -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   0.167   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088  -0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.167  -0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.7879: real time    100.1418
    FORNL :  cpu time      0.1989: real time      0.2004
    FORCOR:  cpu time      1.2019: real time      1.2047
    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
 -----------------------------------------------------------------------------------------------
   -.225E-05 0.399E-06 0.155E+03   0.452E-13 0.283E-13 -.154E+03   0.269E-05 -.425E-06 -.898E+00
   -.486E-06 -.297E-06 0.509E+02   -.129E-12 -.804E-13 -.514E+02   0.425E-06 0.243E-06 0.454E+00
   -.829E-07 -.412E-07 -.510E+02   0.137E-12 0.767E-13 0.514E+02   0.204E-06 0.434E-07 -.443E+00
   -.299E-05 0.258E-06 -.154E+03   -.488E-13 -.253E-13 0.154E+03   0.366E-05 -.148E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.769E-05 -.552E-06 -.177E-01   0.416E-14 -.674E-15 0.000E+00   0.698E-05 -.286E-06 -.135E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.005141
      1.42873      0.82488      2.34480        -0.000001     -0.000000     -0.002050
      2.85746      1.64976      4.69786         0.000000      0.000000     -0.000150
      0.00000      0.00000      7.04468         0.000001      0.000000      0.007342
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.017814


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92968732 eV

  energy  without entropy=      -10.92754721  energy(sigma->0) =      -10.92897395
 
 d Force = 0.1333368E-05[ 0.131E-05, 0.135E-05]  d Energy = 0.1562819E-05-0.229E-06
 d Force = 0.3345822E-01[ 0.335E-01, 0.335E-01]  d Ewald  = 0.3345822E-01 0.273E-11


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


    POTLOK:  cpu time      1.1995: real time      1.2024


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.280E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2084
 eigenvalue spectrum of G is  0.2084


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


    WAVPRE:  cpu time      0.0036: real time      0.0547
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0317: real time      0.0318
    POTLOK:  cpu time      1.1996: real time      1.2024
    EDDIAG:  cpu time    136.9343: real time    137.4372
    CHARGE:  cpu time      0.1037: real time      0.1042
 writing wavefunctions
     LOOP+:  cpu time   1750.8379: real time   1757.6545


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4102: real time      0.4114
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    136.3744: real time    136.8717
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1036: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.6868: real time    138.2693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3344488E-03  (-0.9729630E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025750 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.09667556
  -exchange      EXHF   =        26.44142470
  -V(xc)+E(xc)   XCENC  =       -66.90937514
  PAW double counting   =     82824.44502414   -82743.68222285
  entropy T*S    EENTRO =        -0.00216881
  eigenvalues    EBANDS =       -34.47605272
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934822 eV

  energy without entropy =      -10.92717941  energy(sigma->0) =      -10.92862529
  exchange ACFDT corr.  =        -0.00340400  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4102
    SETDIJ:  cpu time      0.7915: real time      0.7931
    TRIAL :  cpu time    137.0896: real time    137.5880
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    138.3963: real time    138.8980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2581622E-03  ( 0.9153967E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025750 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.05810996
  -exchange      EXHF   =        26.44115508
  -V(xc)+E(xc)   XCENC  =       -66.90946594
  PAW double counting   =     82823.99181880   -82743.22900916
  entropy T*S    EENTRO =        -0.00217234
  eigenvalues    EBANDS =       -34.51452107
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92960639 eV

  energy without entropy =      -10.92743404  energy(sigma->0) =      -10.92888227
  exchange ACFDT corr.  =        -0.00340623  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7928: real time      0.7945
    TRIAL :  cpu time    136.4080: real time    136.9060
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    137.7163: real time    138.2176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1240927E-04  (-0.2689359E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025756 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.03102801
  -exchange      EXHF   =        26.44092728
  -V(xc)+E(xc)   XCENC  =       -66.90954387
  PAW double counting   =     82823.47123804   -82742.70841332
  entropy T*S    EENTRO =        -0.00217347
  eigenvalues    EBANDS =       -34.54129642
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959398 eV

  energy without entropy =      -10.92742051  energy(sigma->0) =      -10.92886949
  exchange ACFDT corr.  =        -0.00340864  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4108
    SETDIJ:  cpu time      0.7940: real time      0.7958
    TRIAL :  cpu time    136.5294: real time    137.0248
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1044: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time    137.8397: real time    138.3384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7767316E-04  ( 0.6165365E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0025765 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.03167431
  -exchange      EXHF   =        26.44086706
  -V(xc)+E(xc)   XCENC  =       -66.90956568
  PAW double counting   =     82823.39816814   -82742.63536457
  entropy T*S    EENTRO =        -0.00217334
  eigenvalues    EBANDS =       -34.54062350
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967165 eV

  energy without entropy =      -10.92749831  energy(sigma->0) =      -10.92894720
  exchange ACFDT corr.  =        -0.00340938  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4107
    SETDIJ:  cpu time      0.7941: real time      0.7958
    TRIAL :  cpu time    136.6383: real time    137.1348
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1044: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time    137.9484: real time    138.4483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7798467E-05  (-0.7372300E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025769 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.04479262
  -exchange      EXHF   =        26.44091355
  -V(xc)+E(xc)   XCENC  =       -66.90954927
  PAW double counting   =     82823.60132974   -82742.83854397
  entropy T*S    EENTRO =        -0.00217302
  eigenvalues    EBANDS =       -34.52754262
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966385 eV

  energy without entropy =      -10.92749083  energy(sigma->0) =      -10.92893951
  exchange ACFDT corr.  =        -0.00340939  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4103: real time      0.4114
    SETDIJ:  cpu time      0.7925: real time      0.7942
    TRIAL :  cpu time    136.7596: real time    137.2696
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    138.0686: real time    138.5819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363604E-04  ( 0.2739284E-05)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025770 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.05315308
  -exchange      EXHF   =        26.44096801
  -V(xc)+E(xc)   XCENC  =       -66.90952939
  PAW double counting   =     82824.12957028   -82743.36680796
  entropy T*S    EENTRO =        -0.00217315
  eigenvalues    EBANDS =       -34.51925700
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968749 eV

  energy without entropy =      -10.92751434  energy(sigma->0) =      -10.92896311
  exchange ACFDT corr.  =        -0.00340925  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4104
    SETDIJ:  cpu time      0.7924: real time      0.7940
    TRIAL :  cpu time    137.1483: real time    137.6459
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1049: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time    138.4570: real time    138.9578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3662030E-05  (-0.2043731E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025767 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.05265032
  -exchange      EXHF   =        26.44098547
  -V(xc)+E(xc)   XCENC  =       -66.90952176
  PAW double counting   =     82824.82326736   -82744.06051474
  entropy T*S    EENTRO =        -0.00217362
  eigenvalues    EBANDS =       -34.51977136
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968383 eV

  energy without entropy =      -10.92751021  energy(sigma->0) =      -10.92895929
  exchange ACFDT corr.  =        -0.00340933  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4106
    SETDIJ:  cpu time      0.7911: real time      0.7928
    TRIAL :  cpu time    137.0404: real time    137.5383
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.6922: real time    136.1826
    CHARGE:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    274.0392: real time    275.0308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7245902E-05  ( 0.8656258E-06)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025763 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.44126152
  -Hartree energ DENC   =      -501.04854169
  -exchange      EXHF   =        26.44096463
  -V(xc)+E(xc)   XCENC  =       -66.90952363
  PAW double counting   =     82825.57727698   -82744.81452953
  entropy T*S    EENTRO =        -0.00217427
  eigenvalues    EBANDS =       -34.52387025
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92969107 eV

  energy without entropy =      -10.92751680  energy(sigma->0) =      -10.92896631
  exchange ACFDT corr.  =        -0.00340960  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1259


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3860       2 -70.4181       3 -70.4128       4 -70.3754
 
 
 
 E-fermi :   2.6684     XC(G=0):  -4.7854     alpha+bet : -8.1680

 Fermi energy:         2.6683829856

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3157      1.00000
      2     -10.0153      1.00000
      3      -7.9850      1.00000
      4      -5.2411      1.00000
      5      -1.9053      1.00000
      6       2.0252      1.00003
      7       4.5070     -0.00000
      8       6.5168     -0.00000
      9       6.6991     -0.00000
     10      10.8354      0.00000
     11      10.8465      0.00000
     12      15.5963      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0676      1.00000
      2      -9.7669      1.00000
      3      -7.7347      1.00000
      4      -4.9860      1.00000
      5      -1.6550      1.00000
      6       2.2717      1.00847
      7       4.7183     -0.00000
      8       6.7232     -0.00000
      9       6.9001     -0.00000
     10      10.9702      0.00000
     11      11.0267      0.00000
     12      12.3664      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0676      1.00000
      2      -9.7669      1.00000
      3      -7.7347      1.00000
      4      -4.9860      1.00000
      5      -1.6550      1.00000
      6       2.2717      1.00847
      7       4.7183     -0.00000
      8       6.7232     -0.00000
      9       6.9001     -0.00000
     10      10.9702      0.00000
     11      11.0267      0.00000
     12      12.3664      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0676      1.00000
      2      -9.7669      1.00000
      3      -7.7347      1.00000
      4      -4.9860      1.00000
      5      -1.6550      1.00000
      6       2.2717      1.00847
      7       4.7183     -0.00000
      8       6.7232     -0.00000
      9       6.9001     -0.00000
     10      10.9702      0.00000
     11      11.0267      0.00000
     12      12.3664      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3230      1.00000
      2      -9.0211      1.00000
      3      -6.9834      1.00000
      4      -4.2232      1.00000
      5      -0.9082      1.00000
      6       2.9769     -0.02567
      7       5.3335     -0.00000
      8       7.2770     -0.00000
      9       7.4450     -0.00000
     10       8.6246      0.00000
     11       9.4712      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3230      1.00000
      2      -9.0211      1.00000
      3      -6.9834      1.00000
      4      -4.2232      1.00000
      5      -0.9082      1.00000
      6       2.9769     -0.02567
      7       5.3335     -0.00000
      8       7.2770     -0.00000
      9       7.4450     -0.00000
     10       8.6246      0.00000
     11       9.4712      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3230      1.00000
      2      -9.0211      1.00000
      3      -6.9834      1.00000
      4      -4.2232      1.00000
      5      -0.9082      1.00000
      6       2.9769     -0.02567
      7       5.3335     -0.00000
      8       7.2770     -0.00000
      9       7.4450     -0.00000
     10       8.6246      0.00000
     11       9.4712      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0803      1.00000
      2      -7.7763      1.00000
      3      -5.7297      1.00000
      4      -2.9600      1.00000
      5       0.3125      1.00000
      6       3.8523     -0.00000
      7       4.8047     -0.00000
      8       5.8556     -0.00000
      9       6.4566     -0.00000
     10       7.6450     -0.00000
     11       8.3827      0.00000
     12       8.6479      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0803      1.00000
      2      -7.7763      1.00000
      3      -5.7297      1.00000
      4      -2.9600      1.00000
      5       0.3125      1.00000
      6       3.8523     -0.00000
      7       4.8047     -0.00000
      8       5.8556     -0.00000
      9       6.4566     -0.00000
     10       7.6450     -0.00000
     11       8.3827      0.00000
     12       8.6479      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0803      1.00000
      2      -7.7763      1.00000
      3      -5.7297      1.00000
      4      -2.9600      1.00000
      5       0.3125      1.00000
      6       3.8523     -0.00000
      7       4.8047     -0.00000
      8       5.8556     -0.00000
      9       6.4566     -0.00000
     10       7.6450     -0.00000
     11       8.3827      0.00000
     12       8.6479      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3349      1.00000
      2      -6.0290      1.00000
      3      -3.9746      1.00000
      4      -1.2491      1.00000
      5       0.8200      1.00000
      6       1.9931      1.00001
      7       2.5488      0.91887
      8       4.2817     -0.00000
      9       5.7557     -0.00000
     10       6.8238     -0.00000
     11       7.8873     -0.00000
     12       9.4538      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3349      1.00000
      2      -6.0290      1.00000
      3      -3.9746      1.00000
      4      -1.2491      1.00000
      5       0.8200      1.00000
      6       1.9931      1.00001
      7       2.5488      0.91887
      8       4.2817     -0.00000
      9       5.7557     -0.00000
     10       6.8238     -0.00000
     11       7.8873     -0.00000
     12       9.4538      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3349      1.00000
      2      -6.0290      1.00000
      3      -3.9746      1.00000
      4      -1.2491      1.00000
      5       0.8200      1.00000
      6       1.9931      1.00001
      7       2.5488      0.91887
      8       4.2817     -0.00000
      9       5.7557     -0.00000
     10       6.8238     -0.00000
     11       7.8873     -0.00000
     12       9.4542      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0811      1.00000
      2      -3.7837      1.00000
      3      -2.3360      1.00000
      4      -1.8266      1.00000
      5      -0.9831      1.00000
      6       0.9222      1.00000
      7       1.5121      1.00000
      8       3.8667     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6605     -0.00000
     12       9.8438      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0811      1.00000
      2      -3.7837      1.00000
      3      -2.3360      1.00000
      4      -1.8266      1.00000
      5      -0.9831      1.00000
      6       0.9222      1.00000
      7       1.5121      1.00000
      8       3.8667     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6605     -0.00000
     12       9.8438      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0811      1.00000
      2      -3.7837      1.00000
      3      -2.3360      1.00000
      4      -1.8266      1.00000
      5      -0.9831      1.00000
      6       0.9222      1.00000
      7       1.5121      1.00000
      8       3.8667     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6605     -0.00000
     12       9.8438      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5713      1.00000
      2      -9.2698      1.00000
      3      -7.2339      1.00000
      4      -4.4771      1.00000
      5      -1.1563      1.00000
      6       2.7480      0.19030
      7       5.1338     -0.00000
      8       7.1253     -0.00000
      9       7.2843     -0.00000
     10      10.4635      0.00000
     11      10.4866      0.00000
     12      11.1821      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5713      1.00000
      2      -9.2698      1.00000
      3      -7.2339      1.00000
      4      -4.4771      1.00000
      5      -1.1563      1.00000
      6       2.7480      0.19030
      7       5.1338     -0.00000
      8       7.1253     -0.00000
      9       7.2843     -0.00000
     10      10.4635      0.00000
     11      10.4866      0.00000
     12      11.2355      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5713      1.00000
      2      -9.2698      1.00000
      3      -7.2339      1.00000
      4      -4.4771      1.00000
      5      -1.1563      1.00000
      6       2.7480      0.19030
      7       5.1338     -0.00000
      8       7.1252     -0.00000
      9       7.2843     -0.00000
     10      10.4635      0.00000
     11      10.4866      0.00000
     12      11.1835      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
      7       2.8388     -0.00226
      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
      7       2.8388     -0.00226
      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
      7       2.8388     -0.00226
      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
      7       2.8388     -0.00226
      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
      7       2.8388     -0.00226
      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
      7       2.8388     -0.00226
      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6117      1.00000
      2      -3.5472      1.00000
      3      -2.3584      1.00000
      4      -2.2708      1.00000
      5      -0.5622      1.00000
      6       0.2750      1.00000
      7       2.4879      1.01176
      8       2.8715     -0.02673
      9       5.3705     -0.00000
     10       5.8557     -0.00000
     11       7.0046     -0.00000
     12       8.1175     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6117      1.00000
      2      -3.5472      1.00000
      3      -2.3584      1.00000
      4      -2.2708      1.00000
      5      -0.5622      1.00000
      6       0.2750      1.00000
      7       2.4879      1.01176
      8       2.8715     -0.02673
      9       5.3705     -0.00000
     10       5.8557     -0.00000
     11       7.0046     -0.00000
     12       8.1175     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6117      1.00000
      2      -3.5472      1.00000
      3      -2.3584      1.00000
      4      -2.2708      1.00000
      5      -0.5622      1.00000
      6       0.2750      1.00000
      7       2.4879      1.01176
      8       2.8715     -0.02673
      9       5.3705     -0.00000
     10       5.8557     -0.00000
     11       7.0046     -0.00000
     12       8.1175     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3341      1.00000
      2      -7.0292      1.00000
      3      -4.9787      1.00000
      4      -2.2095      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
      7       5.1269     -0.00000
      8       5.6536     -0.00000
      9       6.3980     -0.00000
     10       6.5674     -0.00000
     11       7.1195     -0.00000
     12       8.0137     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3341      1.00000
      2      -7.0292      1.00000
      3      -4.9787      1.00000
      4      -2.2095      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
      7       5.1269     -0.00000
      8       5.6536     -0.00000
      9       6.3980     -0.00000
     10       6.5674     -0.00000
     11       7.1195     -0.00000
     12       8.0137     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3341      1.00000
      2      -7.0292      1.00000
      3      -4.9787      1.00000
      4      -2.2095      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
      7       5.1269     -0.00000
      8       5.6536     -0.00000
      9       6.3980     -0.00000
     10       6.5674     -0.00000
     11       7.1195     -0.00000
     12       8.0137     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5865      1.00000
      2      -3.2904      1.00000
      3      -1.2732      1.00000
      4       0.6903      1.00000
      5       0.7834      1.00000
      6       1.3429      1.00000
      7       2.1632      1.00103
      8       2.5907      0.80257
      9       4.0085     -0.00000
     10       4.7284     -0.00000
     11       4.9228     -0.00000
     12       6.8400     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5865      1.00000
      2      -3.2904      1.00000
      3      -1.2732      1.00000
      4       0.6903      1.00000
      5       0.7834      1.00000
      6       1.3429      1.00000
      7       2.1632      1.00103
      8       2.5907      0.80257
      9       4.0085     -0.00000
     10       4.7284     -0.00000
     11       4.9228     -0.00000
     12       6.8400     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5865      1.00000
      2      -3.2904      1.00000
      3      -1.2732      1.00000
      4       0.6902      1.00000
      5       0.7834      1.00000
      6       1.3429      1.00000
      7       2.1632      1.00103
      8       2.5907      0.80257
      9       4.0085     -0.00000
     10       4.7284     -0.00000
     11       4.9228     -0.00000
     12       6.8400     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1295      1.00000
      2      -2.0522      1.00000
      3      -0.8771      1.00000
      4      -0.8349      1.00000
      5       0.5917      1.00000
      6       0.7618      1.00000
      7       1.6348      1.00000
      8       1.8630      1.00000
      9       3.9852     -0.00000
     10       4.2995     -0.00000
     11       4.6913     -0.00000
     12       6.7513     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1295      1.00000
      2      -2.0522      1.00000
      3      -0.8771      1.00000
      4      -0.8349      1.00000
      5       0.5917      1.00000
      6       0.7618      1.00000
      7       1.6348      1.00000
      8       1.8630      1.00000
      9       3.9852     -0.00000
     10       4.2995     -0.00000
     11       4.6913     -0.00000
     12       6.7513     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1295      1.00000
      2      -2.0522      1.00000
      3      -0.8771      1.00000
      4      -0.8349      1.00000
      5       0.5917      1.00000
      6       0.7618      1.00000
      7       1.6348      1.00000
      8       1.8630      1.00000
      9       3.9852     -0.00000
     10       4.2995     -0.00000
     11       4.6913     -0.00000
     12       6.7513     -0.00000
 Fermi energy:         2.6683829856

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3157      1.00000
      2     -10.0153      1.00000
      3      -7.9850      1.00000
      4      -5.2411      1.00000
      5      -1.9053      1.00000
      6       2.0252      1.00003
      7       4.5070     -0.00000
      8       6.5168     -0.00000
      9       6.6991     -0.00000
     10      10.8354      0.00000
     11      10.8465      0.00000
     12      15.5960      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0676      1.00000
      2      -9.7669      1.00000
      3      -7.7347      1.00000
      4      -4.9860      1.00000
      5      -1.6550      1.00000
      6       2.2717      1.00847
      7       4.7183     -0.00000
      8       6.7232     -0.00000
      9       6.9001     -0.00000
     10      10.9702      0.00000
     11      11.0267      0.00000
     12      12.3664      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0676      1.00000
      2      -9.7669      1.00000
      3      -7.7347      1.00000
      4      -4.9860      1.00000
      5      -1.6550      1.00000
      6       2.2717      1.00847
      7       4.7183     -0.00000
      8       6.7232     -0.00000
      9       6.9001     -0.00000
     10      10.9702      0.00000
     11      11.0267      0.00000
     12      12.3664      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0676      1.00000
      2      -9.7669      1.00000
      3      -7.7347      1.00000
      4      -4.9860      1.00000
      5      -1.6550      1.00000
      6       2.2717      1.00847
      7       4.7183     -0.00000
      8       6.7232     -0.00000
      9       6.9001     -0.00000
     10      10.9702      0.00000
     11      11.0267      0.00000
     12      12.3664      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3230      1.00000
      2      -9.0211      1.00000
      3      -6.9834      1.00000
      4      -4.2232      1.00000
      5      -0.9082      1.00000
      6       2.9769     -0.02567
      7       5.3335     -0.00000
      8       7.2770     -0.00000
      9       7.4450     -0.00000
     10       8.6246      0.00000
     11       9.4712      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3230      1.00000
      2      -9.0211      1.00000
      3      -6.9834      1.00000
      4      -4.2232      1.00000
      5      -0.9082      1.00000
      6       2.9769     -0.02567
      7       5.3335     -0.00000
      8       7.2770     -0.00000
      9       7.4450     -0.00000
     10       8.6246      0.00000
     11       9.4712      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3230      1.00000
      2      -9.0211      1.00000
      3      -6.9834      1.00000
      4      -4.2232      1.00000
      5      -0.9082      1.00000
      6       2.9769     -0.02567
      7       5.3335     -0.00000
      8       7.2770     -0.00000
      9       7.4450     -0.00000
     10       8.6246      0.00000
     11       9.4712      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0803      1.00000
      2      -7.7763      1.00000
      3      -5.7297      1.00000
      4      -2.9600      1.00000
      5       0.3125      1.00000
      6       3.8523     -0.00000
      7       4.8047     -0.00000
      8       5.8556     -0.00000
      9       6.4566     -0.00000
     10       7.6450     -0.00000
     11       8.3827      0.00000
     12       8.6479      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0803      1.00000
      2      -7.7763      1.00000
      3      -5.7297      1.00000
      4      -2.9600      1.00000
      5       0.3125      1.00000
      6       3.8523     -0.00000
      7       4.8047     -0.00000
      8       5.8556     -0.00000
      9       6.4566     -0.00000
     10       7.6450     -0.00000
     11       8.3827      0.00000
     12       8.6479      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0803      1.00000
      2      -7.7763      1.00000
      3      -5.7297      1.00000
      4      -2.9600      1.00000
      5       0.3125      1.00000
      6       3.8523     -0.00000
      7       4.8047     -0.00000
      8       5.8556     -0.00000
      9       6.4566     -0.00000
     10       7.6450     -0.00000
     11       8.3827      0.00000
     12       8.6479      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3349      1.00000
      2      -6.0290      1.00000
      3      -3.9746      1.00000
      4      -1.2491      1.00000
      5       0.8200      1.00000
      6       1.9931      1.00001
      7       2.5488      0.91887
      8       4.2817     -0.00000
      9       5.7557     -0.00000
     10       6.8238     -0.00000
     11       7.8873     -0.00000
     12       9.4537      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3349      1.00000
      2      -6.0290      1.00000
      3      -3.9746      1.00000
      4      -1.2491      1.00000
      5       0.8200      1.00000
      6       1.9931      1.00001
      7       2.5488      0.91887
      8       4.2817     -0.00000
      9       5.7557     -0.00000
     10       6.8238     -0.00000
     11       7.8873     -0.00000
     12       9.4538      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3349      1.00000
      2      -6.0290      1.00000
      3      -3.9746      1.00000
      4      -1.2491      1.00000
      5       0.8200      1.00000
      6       1.9931      1.00001
      7       2.5488      0.91887
      8       4.2817     -0.00000
      9       5.7557     -0.00000
     10       6.8238     -0.00000
     11       7.8873     -0.00000
     12       9.4537      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0811      1.00000
      2      -3.7837      1.00000
      3      -2.3360      1.00000
      4      -1.8266      1.00000
      5      -0.9831      1.00000
      6       0.9222      1.00000
      7       1.5121      1.00000
      8       3.8667     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6605     -0.00000
     12       9.8438      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0811      1.00000
      2      -3.7837      1.00000
      3      -2.3360      1.00000
      4      -1.8266      1.00000
      5      -0.9831      1.00000
      6       0.9222      1.00000
      7       1.5121      1.00000
      8       3.8667     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6605     -0.00000
     12       9.8438      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0811      1.00000
      2      -3.7837      1.00000
      3      -2.3360      1.00000
      4      -1.8266      1.00000
      5      -0.9831      1.00000
      6       0.9222      1.00000
      7       1.5121      1.00000
      8       3.8667     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6605     -0.00000
     12       9.8438      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5713      1.00000
      2      -9.2698      1.00000
      3      -7.2339      1.00000
      4      -4.4771      1.00000
      5      -1.1563      1.00000
      6       2.7480      0.19030
      7       5.1338     -0.00000
      8       7.1253     -0.00000
      9       7.2843     -0.00000
     10      10.4635      0.00000
     11      10.4866      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5713      1.00000
      2      -9.2698      1.00000
      3      -7.2339      1.00000
      4      -4.4771      1.00000
      5      -1.1563      1.00000
      6       2.7480      0.19030
      7       5.1338     -0.00000
      8       7.1253     -0.00000
      9       7.2843     -0.00000
     10      10.4635      0.00000
     11      10.4866      0.00000
     12      11.1822      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5713      1.00000
      2      -9.2698      1.00000
      3      -7.2339      1.00000
      4      -4.4771      1.00000
      5      -1.1563      1.00000
      6       2.7480      0.19030
      7       5.1338     -0.00000
      8       7.1252     -0.00000
      9       7.2843     -0.00000
     10      10.4635      0.00000
     11      10.4866      0.00000
     12      11.1833      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1452      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1451      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5778      1.00000
      2      -8.2747      1.00000
      3      -6.2317      1.00000
      4      -3.4639      1.00000
      5      -0.1688      1.00000
      6       3.6282     -0.00000
      7       5.8477     -0.00000
      8       6.7198     -0.00000
      9       7.7322     -0.00000
     10       7.9471     -0.00000
     11       8.2538      0.00000
     12       9.1452      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.7791      1.00000
      3      -4.7270      1.00000
      4      -1.9633      1.00000
      5       1.2190      1.00000
      6       2.9091     -0.03539
      7       4.1570     -0.00000
      8       5.1803     -0.00000
      9       6.0585     -0.00000
     10       7.2142     -0.00000
     11       7.8676     -0.00000
     12       8.4596      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
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      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
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      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
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      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
      6       1.0180      1.00000
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      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
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      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0851      1.00000
      2      -4.7808      1.00000
      3      -2.7350      1.00000
      4      -0.7089      1.00000
      5      -0.0476      1.00000
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      8       3.3963     -0.00000
      9       5.3835     -0.00000
     10       6.6554     -0.00000
     11       7.3544     -0.00000
     12       8.2784      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6117      1.00000
      2      -3.5472      1.00000
      3      -2.3584      1.00000
      4      -2.2708      1.00000
      5      -0.5622      1.00000
      6       0.2750      1.00000
      7       2.4879      1.01176
      8       2.8715     -0.02673
      9       5.3705     -0.00000
     10       5.8557     -0.00000
     11       7.0046     -0.00000
     12       8.1175     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6117      1.00000
      2      -3.5472      1.00000
      3      -2.3584      1.00000
      4      -2.2708      1.00000
      5      -0.5622      1.00000
      6       0.2750      1.00000
      7       2.4879      1.01176
      8       2.8715     -0.02673
      9       5.3705     -0.00000
     10       5.8557     -0.00000
     11       7.0046     -0.00000
     12       8.1175     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6117      1.00000
      2      -3.5472      1.00000
      3      -2.3584      1.00000
      4      -2.2708      1.00000
      5      -0.5622      1.00000
      6       0.2750      1.00000
      7       2.4879      1.01176
      8       2.8715     -0.02673
      9       5.3705     -0.00000
     10       5.8557     -0.00000
     11       7.0046     -0.00000
     12       8.1175     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3341      1.00000
      2      -7.0292      1.00000
      3      -4.9787      1.00000
      4      -2.2095      1.00000
      5       1.0305      1.00000
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      8       5.6536     -0.00000
      9       6.3980     -0.00000
     10       6.5674     -0.00000
     11       7.1195     -0.00000
     12       8.0137     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3341      1.00000
      2      -7.0292      1.00000
      3      -4.9787      1.00000
      4      -2.2095      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
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      8       5.6536     -0.00000
      9       6.3980     -0.00000
     10       6.5674     -0.00000
     11       7.1195     -0.00000
     12       8.0137     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3341      1.00000
      2      -7.0292      1.00000
      3      -4.9787      1.00000
      4      -2.2095      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
      7       5.1269     -0.00000
      8       5.6536     -0.00000
      9       6.3980     -0.00000
     10       6.5674     -0.00000
     11       7.1195     -0.00000
     12       8.0137     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5876      1.00000
      2      -5.2823      1.00000
      3      -3.2296      1.00000
      4      -0.5248      1.00000
      5       1.5286      1.00000
      6       2.6452      0.59719
      7       3.2173     -0.00036
      8       4.2741     -0.00000
      9       4.8069     -0.00000
     10       5.5830     -0.00000
     11       6.6173     -0.00000
     12       7.3614     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -3.0423      1.00000
      3      -1.5987      1.00000
      4      -1.1059      1.00000
      5      -0.2561      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5762     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4929     -0.00000
     12       7.0983     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5865      1.00000
      2      -3.2904      1.00000
      3      -1.2732      1.00000
      4       0.6903      1.00000
      5       0.7834      1.00000
      6       1.3429      1.00000
      7       2.1632      1.00103
      8       2.5907      0.80257
      9       4.0085     -0.00000
     10       4.7284     -0.00000
     11       4.9228     -0.00000
     12       6.8400     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5865      1.00000
      2      -3.2904      1.00000
      3      -1.2732      1.00000
      4       0.6903      1.00000
      5       0.7834      1.00000
      6       1.3429      1.00000
      7       2.1632      1.00103
      8       2.5907      0.80257
      9       4.0085     -0.00000
     10       4.7284     -0.00000
     11       4.9228     -0.00000
     12       6.8400     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5865      1.00000
      2      -3.2904      1.00000
      3      -1.2732      1.00000
      4       0.6902      1.00000
      5       0.7834      1.00000
      6       1.3429      1.00000
      7       2.1632      1.00103
      8       2.5907      0.80257
      9       4.0085     -0.00000
     10       4.7284     -0.00000
     11       4.9228     -0.00000
     12       6.8400     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1295      1.00000
      2      -2.0522      1.00000
      3      -0.8771      1.00000
      4      -0.8349      1.00000
      5       0.5917      1.00000
      6       0.7618      1.00000
      7       1.6348      1.00000
      8       1.8630      1.00000
      9       3.9852     -0.00000
     10       4.2995     -0.00000
     11       4.6913     -0.00000
     12       6.7513     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1295      1.00000
      2      -2.0522      1.00000
      3      -0.8771      1.00000
      4      -0.8349      1.00000
      5       0.5917      1.00000
      6       0.7618      1.00000
      7       1.6348      1.00000
      8       1.8630      1.00000
      9       3.9852     -0.00000
     10       4.2995     -0.00000
     11       4.6913     -0.00000
     12       6.7513     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1295      1.00000
      2      -2.0522      1.00000
      3      -0.8771      1.00000
      4      -0.8349      1.00000
      5       0.5917      1.00000
      6       0.7618      1.00000
      7       1.6348      1.00000
      8       1.8630      1.00000
      9       3.9852     -0.00000
     10       4.2995     -0.00000
     11       4.6913     -0.00000
     12       6.7513     -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
117.896 -62.955   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.955  33.618  -0.000   0.166   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.166   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time    100.0852: real time    100.4360
    FORNL :  cpu time      0.2008: real time      0.2021
    FORCOR:  cpu time      1.2062: real time      1.2090
    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
 -----------------------------------------------------------------------------------------------
   -.166E-05 0.485E-06 0.155E+03   0.474E-13 0.235E-13 -.154E+03   0.203E-05 -.559E-06 -.898E+00
   -.312E-06 -.963E-07 0.509E+02   -.136E-12 -.762E-13 -.514E+02   0.387E-06 0.608E-07 0.453E+00
   -.103E-06 0.136E-06 -.510E+02   0.141E-12 0.785E-13 0.514E+02   0.388E-06 -.185E-06 -.443E+00
   -.295E-05 0.695E-06 -.154E+03   -.482E-13 -.264E-13 0.154E+03   0.354E-05 -.634E-06 0.887E+00
 -----------------------------------------------------------------------------------------------
   -.611E-05 0.844E-06 0.245E-01   0.416E-14 -.674E-15 -.284E-13   0.635E-05 -.132E-05 -.167E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.013803
      1.42873      0.82488      2.34501        -0.000001     -0.000000      0.006239
      2.85746      1.64976      4.69835         0.000001      0.000001      0.009011
      0.00000      0.00000      7.04543        -0.000000     -0.000000     -0.001446
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.022646


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92969107 eV

  energy  without entropy=      -10.92751680  energy(sigma->0) =      -10.92896631
 
 d Force = 0.4844770E-05[ 0.466E-05, 0.503E-05]  d Energy = 0.3746650E-05 0.110E-05
 d Force = 0.1304152E+00[ 0.130E+00, 0.130E+00]  d Ewald  = 0.1304152E+00-0.213E-10


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


    POTLOK:  cpu time      1.2036: real time      1.2064


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.590E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0329
 eigenvalue spectrum of G is  0.0329


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


    WAVPRE:  cpu time      0.0036: real time      0.0543
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0314: real time      0.0315
    POTLOK:  cpu time      1.2009: real time      1.2037
    EDDIAG:  cpu time    137.2451: real time    137.7432
    CHARGE:  cpu time      0.1041: real time      0.1046
 writing wavefunctions
     LOOP+:  cpu time   1481.8893: real time   1487.5790


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4103
    SETDIJ:  cpu time      0.7935: real time      0.7951
    TRIAL :  cpu time    137.1697: real time    137.6651
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    138.4799: real time    139.0605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5673905E-03  (-0.1661157E-02)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025742 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09347486
  -exchange      EXHF   =        26.44124443
  -V(xc)+E(xc)   XCENC  =       -66.90942783
  PAW double counting   =     82827.34213993   -82746.57941514
  entropy T*S    EENTRO =        -0.00216614
  eigenvalues    EBANDS =       -34.52566317
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92911643 eV

  energy without entropy =      -10.92695030  energy(sigma->0) =      -10.92839439
  exchange ACFDT corr.  =        -0.00340710  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4108
    SETDIJ:  cpu time      0.7947: real time      0.7964
    TRIAL :  cpu time    137.1343: real time    137.6314
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    138.4448: real time    138.9452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4465214E-03  ( 0.3993754E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025741 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09279425
  -exchange      EXHF   =        26.44127278
  -V(xc)+E(xc)   XCENC  =       -66.90942142
  PAW double counting   =     82827.82004445   -82747.05731745
  entropy T*S    EENTRO =        -0.00216519
  eigenvalues    EBANDS =       -34.52682971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956296 eV

  energy without entropy =      -10.92739777  energy(sigma->0) =      -10.92884123
  exchange ACFDT corr.  =        -0.00340489  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4106
    SETDIJ:  cpu time      0.7926: real time      0.7943
    TRIAL :  cpu time    136.5625: real time    137.0545
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1048: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time    137.8717: real time    138.3670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4472305E-04  (-0.4682688E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025738 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09329346
  -exchange      EXHF   =        26.44130822
  -V(xc)+E(xc)   XCENC  =       -66.90941016
  PAW double counting   =     82828.05951122   -82747.29678456
  entropy T*S    EENTRO =        -0.00216450
  eigenvalues    EBANDS =       -34.52633310
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92951823 eV

  energy without entropy =      -10.92735374  energy(sigma->0) =      -10.92879673
  exchange ACFDT corr.  =        -0.00340423  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      0.7945: real time      0.7962
    TRIAL :  cpu time    136.9713: real time    137.4609
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    138.2820: real time    138.7750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1474430E-03  ( 0.2085164E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025736 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09441765
  -exchange      EXHF   =        26.44133445
  -V(xc)+E(xc)   XCENC  =       -66.90940095
  PAW double counting   =     82828.27150300   -82747.50878832
  entropy T*S    EENTRO =        -0.00216431
  eigenvalues    EBANDS =       -34.52538048
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966568 eV

  energy without entropy =      -10.92750136  energy(sigma->0) =      -10.92894424
  exchange ACFDT corr.  =        -0.00340384  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4107
    SETDIJ:  cpu time      0.7920: real time      0.7937
    TRIAL :  cpu time    137.0959: real time    137.5864
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1041: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time    138.4038: real time    138.8976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2607257E-04  (-0.1299875E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025735 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09529698
  -exchange      EXHF   =        26.44134502
  -V(xc)+E(xc)   XCENC  =       -66.90939769
  PAW double counting   =     82828.38624030   -82747.62352340
  entropy T*S    EENTRO =        -0.00216412
  eigenvalues    EBANDS =       -34.52449133
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963960 eV

  energy without entropy =      -10.92747549  energy(sigma->0) =      -10.92891823
  exchange ACFDT corr.  =        -0.00340373  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4104: real time      0.4117
    SETDIJ:  cpu time      0.7909: real time      0.7926
    TRIAL :  cpu time    136.9403: real time    137.4269
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1042: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time    138.2481: real time    138.7381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4633092E-04  ( 0.7038790E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025733 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09532249
  -exchange      EXHF   =        26.44134226
  -V(xc)+E(xc)   XCENC  =       -66.90940014
  PAW double counting   =     82828.47946510   -82747.71675063
  entropy T*S    EENTRO =        -0.00216426
  eigenvalues    EBANDS =       -34.52450470
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968593 eV

  energy without entropy =      -10.92752168  energy(sigma->0) =      -10.92896452
  exchange ACFDT corr.  =        -0.00340347  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4106: real time      0.4117
    SETDIJ:  cpu time      0.7931: real time      0.7947
    TRIAL :  cpu time    136.7234: real time    137.2112
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1044: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time    138.0337: real time    138.5248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1020974E-04  (-0.3544942E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025733 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09483434
  -exchange      EXHF   =        26.44133430
  -V(xc)+E(xc)   XCENC  =       -66.90940321
  PAW double counting   =     82828.47284696   -82747.71013241
  entropy T*S    EENTRO =        -0.00216438
  eigenvalues    EBANDS =       -34.52497154
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92967572 eV

  energy without entropy =      -10.92751135  energy(sigma->0) =      -10.92895427
  exchange ACFDT corr.  =        -0.00340355  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4109
    SETDIJ:  cpu time      0.7910: real time      0.7926
    TRIAL :  cpu time    136.9684: real time    137.4592
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1040: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    138.2754: real time    138.7694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396635E-04  ( 0.1919934E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025732 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09422495
  -exchange      EXHF   =        26.44132790
  -V(xc)+E(xc)   XCENC  =       -66.90940547
  PAW double counting   =     82828.42817278   -82747.66545696
  entropy T*S    EENTRO =        -0.00216437
  eigenvalues    EBANDS =       -34.52558739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968969 eV

  energy without entropy =      -10.92752532  energy(sigma->0) =      -10.92896823
  exchange ACFDT corr.  =        -0.00340365  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4110: real time      0.4122
    SETDIJ:  cpu time      0.7932: real time      0.7949
    TRIAL :  cpu time    136.6844: real time    137.1851
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.4331: real time    135.9353
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    273.4269: real time    274.4332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3428867E-05  (-0.9448681E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0025732 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.48821563
  -Hartree energ DENC   =      -501.09383541
  -exchange      EXHF   =        26.44132646
  -V(xc)+E(xc)   XCENC  =       -66.90940651
  PAW double counting   =     82828.37688659   -82747.61417042
  entropy T*S    EENTRO =        -0.00216422
  eigenvalues    EBANDS =       -34.52597036
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92968626 eV

  energy without entropy =      -10.92752205  energy(sigma->0) =      -10.92896486
  exchange ACFDT corr.  =        -0.00340364  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0156


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3669       2 -70.4094       3 -70.4215       4 -70.3946
 
 
 
 E-fermi :   2.6682     XC(G=0):  -4.7853     alpha+bet : -8.1680

 Fermi energy:         2.6682367258

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3161      1.00000
      2     -10.0156      1.00000
      3      -7.9851      1.00000
      4      -5.2409      1.00000
      5      -1.9053      1.00000
      6       2.0255      1.00003
      7       4.5073     -0.00000
      8       6.5169     -0.00000
      9       6.6994     -0.00000
     10      10.8358      0.00000
     11      10.8465      0.00000
     12      15.5959      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0680      1.00000
      2      -9.7672      1.00000
      3      -7.7348      1.00000
      4      -4.9858      1.00000
      5      -1.6549      1.00000
      6       2.2721      1.00850
      7       4.7186     -0.00000
      8       6.7233     -0.00000
      9       6.9005     -0.00000
     10      10.9704      0.00000
     11      11.0268      0.00000
     12      12.3662      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0680      1.00000
      2      -9.7672      1.00000
      3      -7.7348      1.00000
      4      -4.9858      1.00000
      5      -1.6549      1.00000
      6       2.2721      1.00850
      7       4.7186     -0.00000
      8       6.7233     -0.00000
      9       6.9005     -0.00000
     10      10.9704      0.00000
     11      11.0268      0.00000
     12      12.3662      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0680      1.00000
      2      -9.7672      1.00000
      3      -7.7348      1.00000
      4      -4.9858      1.00000
      5      -1.6549      1.00000
      6       2.2721      1.00850
      7       4.7186     -0.00000
      8       6.7233     -0.00000
      9       6.9005     -0.00000
     10      10.9704      0.00000
     11      11.0268      0.00000
     12      12.3662      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3234      1.00000
      2      -9.0214      1.00000
      3      -6.9835      1.00000
      4      -4.2230      1.00000
      5      -0.9081      1.00000
      6       2.9772     -0.02561
      7       5.3338     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6244      0.00000
     11       9.4709      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3234      1.00000
      2      -9.0214      1.00000
      3      -6.9835      1.00000
      4      -4.2230      1.00000
      5      -0.9081      1.00000
      6       2.9772     -0.02561
      7       5.3338     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6244      0.00000
     11       9.4709      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3234      1.00000
      2      -9.0214      1.00000
      3      -6.9835      1.00000
      4      -4.2230      1.00000
      5      -0.9081      1.00000
      6       2.9772     -0.02561
      7       5.3338     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6244      0.00000
     11       9.4709      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0806      1.00000
      2      -7.7767      1.00000
      3      -5.7298      1.00000
      4      -2.9598      1.00000
      5       0.3125      1.00000
      6       3.8524     -0.00000
      7       4.8046     -0.00000
      8       5.8553     -0.00000
      9       6.4569     -0.00000
     10       7.6449     -0.00000
     11       8.3828      0.00000
     12       8.6482      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0806      1.00000
      2      -7.7767      1.00000
      3      -5.7298      1.00000
      4      -2.9598      1.00000
      5       0.3125      1.00000
      6       3.8524     -0.00000
      7       4.8046     -0.00000
      8       5.8553     -0.00000
      9       6.4569     -0.00000
     10       7.6449     -0.00000
     11       8.3828      0.00000
     12       8.6482      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0806      1.00000
      2      -7.7767      1.00000
      3      -5.7298      1.00000
      4      -2.9598      1.00000
      5       0.3125      1.00000
      6       3.8524     -0.00000
      7       4.8046     -0.00000
      8       5.8553     -0.00000
      9       6.4569     -0.00000
     10       7.6449     -0.00000
     11       8.3828      0.00000
     12       8.6482      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3353      1.00000
      2      -6.0294      1.00000
      3      -3.9747      1.00000
      4      -1.2490      1.00000
      5       0.8197      1.00000
      6       1.9930      1.00001
      7       2.5486      0.91911
      8       4.2816     -0.00000
      9       5.7559     -0.00000
     10       6.8240     -0.00000
     11       7.8876     -0.00000
     12       9.4539      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3353      1.00000
      2      -6.0294      1.00000
      3      -3.9747      1.00000
      4      -1.2490      1.00000
      5       0.8197      1.00000
      6       1.9930      1.00001
      7       2.5486      0.91911
      8       4.2816     -0.00000
      9       5.7559     -0.00000
     10       6.8240     -0.00000
     11       7.8876     -0.00000
     12       9.4539      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3353      1.00000
      2      -6.0294      1.00000
      3      -3.9747      1.00000
      4      -1.2490      1.00000
      5       0.8197      1.00000
      6       1.9930      1.00001
      7       2.5486      0.91911
      8       4.2816     -0.00000
      9       5.7559     -0.00000
     10       6.8240     -0.00000
     11       7.8876     -0.00000
     12       9.4542      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0814      1.00000
      2      -3.7841      1.00000
      3      -2.3364      1.00000
      4      -1.8268      1.00000
      5      -0.9834      1.00000
      6       0.9222      1.00000
      7       1.5122      1.00000
      8       3.8669     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6607     -0.00000
     12       9.8435      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0814      1.00000
      2      -3.7841      1.00000
      3      -2.3364      1.00000
      4      -1.8268      1.00000
      5      -0.9834      1.00000
      6       0.9222      1.00000
      7       1.5122      1.00000
      8       3.8669     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6607     -0.00000
     12       9.8435      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0814      1.00000
      2      -3.7841      1.00000
      3      -2.3364      1.00000
      4      -1.8268      1.00000
      5      -0.9834      1.00000
      6       0.9222      1.00000
      7       1.5122      1.00000
      8       3.8669     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6607     -0.00000
     12       9.8435      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.2701      1.00000
      3      -7.2340      1.00000
      4      -4.4769      1.00000
      5      -1.1562      1.00000
      6       2.7483      0.18947
      7       5.1341     -0.00000
      8       7.1254     -0.00000
      9       7.2846     -0.00000
     10      10.4634      0.00000
     11      10.4863      0.00000
     12      11.1822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.2701      1.00000
      3      -7.2340      1.00000
      4      -4.4769      1.00000
      5      -1.1562      1.00000
      6       2.7483      0.18948
      7       5.1341     -0.00000
      8       7.1254     -0.00000
      9       7.2846     -0.00000
     10      10.4634      0.00000
     11      10.4862      0.00000
     12      11.2361      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.2701      1.00000
      3      -7.2340      1.00000
      4      -4.4769      1.00000
      5      -1.1562      1.00000
      6       2.7483      0.18947
      7       5.1341     -0.00000
      8       7.1254     -0.00000
      9       7.2846     -0.00000
     10      10.4634      0.00000
     11      10.4863      0.00000
     12      11.1831      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
      5      -0.1688      1.00000
      6       3.6285     -0.00000
      7       5.8479     -0.00000
      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1449      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
      5      -0.1688      1.00000
      6       3.6285     -0.00000
      7       5.8479     -0.00000
      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1449      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
      5      -0.1688      1.00000
      6       3.6285     -0.00000
      7       5.8479     -0.00000
      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1449      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
      5      -0.1688      1.00000
      6       3.6285     -0.00000
      7       5.8479     -0.00000
      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1449      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
      5      -0.1688      1.00000
      6       3.6285     -0.00000
      7       5.8479     -0.00000
      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1449      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
      5      -0.1688      1.00000
      6       3.6285     -0.00000
      7       5.8479     -0.00000
      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1449      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
      5       1.2190      1.00000
      6       2.9088     -0.03538
      7       4.1567     -0.00000
      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
      5       1.2190      1.00000
      6       2.9088     -0.03538
      7       4.1567     -0.00000
      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
      5       1.2190      1.00000
      6       2.9088     -0.03538
      7       4.1567     -0.00000
      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
      5       1.2190      1.00000
      6       2.9088     -0.03538
      7       4.1567     -0.00000
      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
      5       1.2190      1.00000
      6       2.9088     -0.03538
      7       4.1567     -0.00000
      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
      5       1.2190      1.00000
      6       2.9088     -0.03538
      7       4.1567     -0.00000
      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
      4      -0.7092      1.00000
      5      -0.0476      1.00000
      6       1.0178      1.00000
      7       2.8387     -0.00228
      8       3.3963     -0.00000
      9       5.3836     -0.00000
     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
      4      -0.7092      1.00000
      5      -0.0476      1.00000
      6       1.0178      1.00000
      7       2.8387     -0.00228
      8       3.3963     -0.00000
      9       5.3836     -0.00000
     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
      4      -0.7092      1.00000
      5      -0.0476      1.00000
      6       1.0178      1.00000
      7       2.8387     -0.00228
      8       3.3963     -0.00000
      9       5.3836     -0.00000
     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
      4      -0.7092      1.00000
      5      -0.0476      1.00000
      6       1.0178      1.00000
      7       2.8387     -0.00228
      8       3.3963     -0.00000
      9       5.3836     -0.00000
     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
      4      -0.7092      1.00000
      5      -0.0476      1.00000
      6       1.0178      1.00000
      7       2.8387     -0.00228
      8       3.3963     -0.00000
      9       5.3836     -0.00000
     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
      4      -0.7092      1.00000
      5      -0.0476      1.00000
      6       1.0178      1.00000
      7       2.8387     -0.00228
      8       3.3963     -0.00000
      9       5.3836     -0.00000
     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6121      1.00000
      2      -3.5476      1.00000
      3      -2.3587      1.00000
      4      -2.2712      1.00000
      5      -0.5623      1.00000
      6       0.2749      1.00000
      7       2.4880      1.01156
      8       2.8716     -0.02679
      9       5.3704     -0.00000
     10       5.8558     -0.00000
     11       7.0043     -0.00000
     12       8.1173     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6121      1.00000
      2      -3.5476      1.00000
      3      -2.3587      1.00000
      4      -2.2712      1.00000
      5      -0.5623      1.00000
      6       0.2749      1.00000
      7       2.4880      1.01156
      8       2.8716     -0.02679
      9       5.3704     -0.00000
     10       5.8558     -0.00000
     11       7.0043     -0.00000
     12       8.1173     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6121      1.00000
      2      -3.5476      1.00000
      3      -2.3587      1.00000
      4      -2.2712      1.00000
      5      -0.5623      1.00000
      6       0.2749      1.00000
      7       2.4880      1.01156
      8       2.8716     -0.02679
      9       5.3704     -0.00000
     10       5.8558     -0.00000
     11       7.0043     -0.00000
     12       8.1173     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3344      1.00000
      2      -7.0295      1.00000
      3      -4.9788      1.00000
      4      -2.2094      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
      7       5.1266     -0.00000
      8       5.6534     -0.00000
      9       6.3978     -0.00000
     10       6.5670     -0.00000
     11       7.1198     -0.00000
     12       8.0136     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3344      1.00000
      2      -7.0295      1.00000
      3      -4.9788      1.00000
      4      -2.2094      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
      7       5.1266     -0.00000
      8       5.6534     -0.00000
      9       6.3978     -0.00000
     10       6.5670     -0.00000
     11       7.1198     -0.00000
     12       8.0136     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3344      1.00000
      2      -7.0295      1.00000
      3      -4.9788      1.00000
      4      -2.2094      1.00000
      5       1.0305      1.00000
      6       4.3914     -0.00000
      7       5.1266     -0.00000
      8       5.6534     -0.00000
      9       6.3978     -0.00000
     10       6.5670     -0.00000
     11       7.1198     -0.00000
     12       8.0136     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59745
      7       3.2170     -0.00036
      8       4.2738     -0.00000
      9       4.8067     -0.00000
     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59745
      7       3.2170     -0.00036
      8       4.2738     -0.00000
      9       4.8067     -0.00000
     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59744
      7       3.2170     -0.00036
      8       4.2738     -0.00000
      9       4.8067     -0.00000
     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59745
      7       3.2170     -0.00036
      8       4.2738     -0.00000
      9       4.8067     -0.00000
     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59744
      7       3.2170     -0.00036
      8       4.2738     -0.00000
      9       4.8067     -0.00000
     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59745
      7       3.2170     -0.00036
      8       4.2738     -0.00000
      9       4.8067     -0.00000
     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5869      1.00000
      2      -3.2907      1.00000
      3      -1.2733      1.00000
      4       0.6901      1.00000
      5       0.7830      1.00000
      6       1.3428      1.00000
      7       2.1629      1.00103
      8       2.5905      0.80284
      9       4.0084     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8401     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5869      1.00000
      2      -3.2907      1.00000
      3      -1.2733      1.00000
      4       0.6901      1.00000
      5       0.7830      1.00000
      6       1.3428      1.00000
      7       2.1629      1.00103
      8       2.5905      0.80285
      9       4.0084     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8401     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5869      1.00000
      2      -3.2907      1.00000
      3      -1.2733      1.00000
      4       0.6900      1.00000
      5       0.7830      1.00000
      6       1.3428      1.00000
      7       2.1629      1.00103
      8       2.5905      0.80284
      9       4.0084     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8401     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1299      1.00000
      2      -2.0526      1.00000
      3      -0.8775      1.00000
      4      -0.8353      1.00000
      5       0.5913      1.00000
      6       0.7617      1.00000
      7       1.6346      1.00000
      8       1.8628      1.00000
      9       3.9852     -0.00000
     10       4.2996     -0.00000
     11       4.6914     -0.00000
     12       6.7515     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1299      1.00000
      2      -2.0526      1.00000
      3      -0.8775      1.00000
      4      -0.8353      1.00000
      5       0.5913      1.00000
      6       0.7617      1.00000
      7       1.6346      1.00000
      8       1.8628      1.00000
      9       3.9852     -0.00000
     10       4.2996     -0.00000
     11       4.6914     -0.00000
     12       6.7515     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1299      1.00000
      2      -2.0526      1.00000
      3      -0.8775      1.00000
      4      -0.8353      1.00000
      5       0.5913      1.00000
      6       0.7617      1.00000
      7       1.6346      1.00000
      8       1.8628      1.00000
      9       3.9852     -0.00000
     10       4.2996     -0.00000
     11       4.6914     -0.00000
     12       6.7515     -0.00000
 Fermi energy:         2.6682367258

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3161      1.00000
      2     -10.0156      1.00000
      3      -7.9851      1.00000
      4      -5.2409      1.00000
      5      -1.9053      1.00000
      6       2.0255      1.00003
      7       4.5073     -0.00000
      8       6.5169     -0.00000
      9       6.6994     -0.00000
     10      10.8358      0.00000
     11      10.8465      0.00000
     12      15.5967      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0680      1.00000
      2      -9.7672      1.00000
      3      -7.7348      1.00000
      4      -4.9858      1.00000
      5      -1.6549      1.00000
      6       2.2721      1.00850
      7       4.7186     -0.00000
      8       6.7233     -0.00000
      9       6.9005     -0.00000
     10      10.9704      0.00000
     11      11.0268      0.00000
     12      12.3662      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0680      1.00000
      2      -9.7672      1.00000
      3      -7.7348      1.00000
      4      -4.9858      1.00000
      5      -1.6549      1.00000
      6       2.2721      1.00850
      7       4.7186     -0.00000
      8       6.7233     -0.00000
      9       6.9005     -0.00000
     10      10.9704      0.00000
     11      11.0268      0.00000
     12      12.3662      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0680      1.00000
      2      -9.7672      1.00000
      3      -7.7348      1.00000
      4      -4.9858      1.00000
      5      -1.6549      1.00000
      6       2.2721      1.00850
      7       4.7186     -0.00000
      8       6.7233     -0.00000
      9       6.9005     -0.00000
     10      10.9704      0.00000
     11      11.0268      0.00000
     12      12.3662      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3234      1.00000
      2      -9.0214      1.00000
      3      -6.9835      1.00000
      4      -4.2230      1.00000
      5      -0.9081      1.00000
      6       2.9772     -0.02561
      7       5.3338     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6244      0.00000
     11       9.4709      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3234      1.00000
      2      -9.0214      1.00000
      3      -6.9835      1.00000
      4      -4.2230      1.00000
      5      -0.9081      1.00000
      6       2.9772     -0.02561
      7       5.3338     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6244      0.00000
     11       9.4709      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3234      1.00000
      2      -9.0214      1.00000
      3      -6.9835      1.00000
      4      -4.2230      1.00000
      5      -0.9081      1.00000
      6       2.9772     -0.02561
      7       5.3338     -0.00000
      8       7.2771     -0.00000
      9       7.4453     -0.00000
     10       8.6244      0.00000
     11       9.4709      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0806      1.00000
      2      -7.7767      1.00000
      3      -5.7298      1.00000
      4      -2.9598      1.00000
      5       0.3125      1.00000
      6       3.8524     -0.00000
      7       4.8046     -0.00000
      8       5.8553     -0.00000
      9       6.4569     -0.00000
     10       7.6449     -0.00000
     11       8.3828      0.00000
     12       8.6482      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0806      1.00000
      2      -7.7767      1.00000
      3      -5.7298      1.00000
      4      -2.9598      1.00000
      5       0.3125      1.00000
      6       3.8524     -0.00000
      7       4.8046     -0.00000
      8       5.8553     -0.00000
      9       6.4569     -0.00000
     10       7.6449     -0.00000
     11       8.3828      0.00000
     12       8.6482      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0806      1.00000
      2      -7.7767      1.00000
      3      -5.7298      1.00000
      4      -2.9598      1.00000
      5       0.3125      1.00000
      6       3.8524     -0.00000
      7       4.8046     -0.00000
      8       5.8553     -0.00000
      9       6.4569     -0.00000
     10       7.6449     -0.00000
     11       8.3828      0.00000
     12       8.6482      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3353      1.00000
      2      -6.0294      1.00000
      3      -3.9747      1.00000
      4      -1.2490      1.00000
      5       0.8197      1.00000
      6       1.9930      1.00001
      7       2.5486      0.91911
      8       4.2816     -0.00000
      9       5.7559     -0.00000
     10       6.8240     -0.00000
     11       7.8876     -0.00000
     12       9.4538      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3353      1.00000
      2      -6.0294      1.00000
      3      -3.9747      1.00000
      4      -1.2490      1.00000
      5       0.8197      1.00000
      6       1.9930      1.00001
      7       2.5486      0.91911
      8       4.2816     -0.00000
      9       5.7559     -0.00000
     10       6.8240     -0.00000
     11       7.8876     -0.00000
     12       9.4539      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3353      1.00000
      2      -6.0294      1.00000
      3      -3.9747      1.00000
      4      -1.2490      1.00000
      5       0.8197      1.00000
      6       1.9930      1.00001
      7       2.5486      0.91911
      8       4.2816     -0.00000
      9       5.7559     -0.00000
     10       6.8240     -0.00000
     11       7.8876     -0.00000
     12       9.4538      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0814      1.00000
      2      -3.7841      1.00000
      3      -2.3364      1.00000
      4      -1.8268      1.00000
      5      -0.9834      1.00000
      6       0.9222      1.00000
      7       1.5122      1.00000
      8       3.8669     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6607     -0.00000
     12       9.8435      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0814      1.00000
      2      -3.7841      1.00000
      3      -2.3364      1.00000
      4      -1.8268      1.00000
      5      -0.9834      1.00000
      6       0.9222      1.00000
      7       1.5122      1.00000
      8       3.8669     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6607     -0.00000
     12       9.8435      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0814      1.00000
      2      -3.7841      1.00000
      3      -2.3364      1.00000
      4      -1.8268      1.00000
      5      -0.9834      1.00000
      6       0.9222      1.00000
      7       1.5122      1.00000
      8       3.8669     -0.00000
      9       4.2819     -0.00000
     10       6.7566     -0.00000
     11       7.6607     -0.00000
     12       9.8435      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.2701      1.00000
      3      -7.2340      1.00000
      4      -4.4769      1.00000
      5      -1.1562      1.00000
      6       2.7483      0.18947
      7       5.1341     -0.00000
      8       7.1254     -0.00000
      9       7.2846     -0.00000
     10      10.4634      0.00000
     11      10.4863      0.00000
     12      11.1823      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.2701      1.00000
      3      -7.2340      1.00000
      4      -4.4769      1.00000
      5      -1.1562      1.00000
      6       2.7483      0.18947
      7       5.1341     -0.00000
      8       7.1254     -0.00000
      9       7.2846     -0.00000
     10      10.4634      0.00000
     11      10.4863      0.00000
     12      11.1822      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.2701      1.00000
      3      -7.2340      1.00000
      4      -4.4769      1.00000
      5      -1.1562      1.00000
      6       2.7483      0.18947
      7       5.1341     -0.00000
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      9       7.2846     -0.00000
     10      10.4634      0.00000
     11      10.4863      0.00000
     12      11.1829      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
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      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1450      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
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      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1450      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
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      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1450      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
      4      -3.4637      1.00000
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      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1450      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
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      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1450      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5782      1.00000
      2      -8.2750      1.00000
      3      -6.2318      1.00000
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      8       6.7197     -0.00000
      9       7.7320     -0.00000
     10       7.9472     -0.00000
     11       8.2540      0.00000
     12       9.1450      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
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      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
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     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
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     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
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      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
      4      -1.9632      1.00000
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      6       2.9088     -0.03538
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      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0847      1.00000
      2      -6.7794      1.00000
      3      -4.7271      1.00000
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      6       2.9088     -0.03538
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      8       5.1805     -0.00000
      9       6.0584     -0.00000
     10       7.2144     -0.00000
     11       7.8674     -0.00000
     12       8.4596      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
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      8       3.3963     -0.00000
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     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
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     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
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     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
      3      -2.7351      1.00000
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     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
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     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0854      1.00000
      2      -4.7811      1.00000
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     10       6.6556     -0.00000
     11       7.3543     -0.00000
     12       8.2785      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6121      1.00000
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      3      -2.3587      1.00000
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     10       5.8558     -0.00000
     11       7.0043     -0.00000
     12       8.1173     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6121      1.00000
      2      -3.5476      1.00000
      3      -2.3587      1.00000
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      9       5.3704     -0.00000
     10       5.8558     -0.00000
     11       7.0043     -0.00000
     12       8.1173     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6121      1.00000
      2      -3.5476      1.00000
      3      -2.3587      1.00000
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     10       5.8558     -0.00000
     11       7.0043     -0.00000
     12       8.1173     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3344      1.00000
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     10       6.5670     -0.00000
     11       7.1198     -0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3344      1.00000
      2      -7.0295      1.00000
      3      -4.9788      1.00000
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     10       6.5670     -0.00000
     11       7.1198     -0.00000
     12       8.0136     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3344      1.00000
      2      -7.0295      1.00000
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     10       6.5670     -0.00000
     11       7.1198     -0.00000
     12       8.0136     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
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      3      -3.2297      1.00000
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     10       5.5828     -0.00000
     11       6.6176     -0.00000
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 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
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      3      -3.2297      1.00000
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     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
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     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
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     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59745
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     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.2827      1.00000
      3      -3.2297      1.00000
      4      -0.5247      1.00000
      5       1.5283      1.00000
      6       2.6450      0.59745
      7       3.2170     -0.00036
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     10       5.5828     -0.00000
     11       6.6176     -0.00000
     12       7.3614     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
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      8       3.5760     -0.00000
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     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
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      8       3.5760     -0.00000
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     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
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      8       3.5760     -0.00000
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     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
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      7       2.1340      1.00052
      8       3.5760     -0.00000
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     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
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      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3347      1.00000
      2      -3.0426      1.00000
      3      -1.5991      1.00000
      4      -1.1061      1.00000
      5      -0.2564      1.00000
      6       1.6166      1.00000
      7       2.1340      1.00052
      8       3.5760     -0.00000
      9       4.4641     -0.00000
     10       5.0809     -0.00000
     11       5.4927     -0.00000
     12       7.0982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5869      1.00000
      2      -3.2907      1.00000
      3      -1.2733      1.00000
      4       0.6901      1.00000
      5       0.7830      1.00000
      6       1.3428      1.00000
      7       2.1629      1.00103
      8       2.5905      0.80285
      9       4.0084     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8401     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5869      1.00000
      2      -3.2907      1.00000
      3      -1.2733      1.00000
      4       0.6901      1.00000
      5       0.7830      1.00000
      6       1.3428      1.00000
      7       2.1629      1.00103
      8       2.5905      0.80285
      9       4.0084     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8401     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5869      1.00000
      2      -3.2907      1.00000
      3      -1.2733      1.00000
      4       0.6900      1.00000
      5       0.7830      1.00000
      6       1.3428      1.00000
      7       2.1629      1.00103
      8       2.5905      0.80284
      9       4.0084     -0.00000
     10       4.7283     -0.00000
     11       4.9228     -0.00000
     12       6.8401     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1299      1.00000
      2      -2.0526      1.00000
      3      -0.8775      1.00000
      4      -0.8353      1.00000
      5       0.5913      1.00000
      6       0.7617      1.00000
      7       1.6346      1.00000
      8       1.8628      1.00000
      9       3.9852     -0.00000
     10       4.2996     -0.00000
     11       4.6914     -0.00000
     12       6.7515     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1299      1.00000
      2      -2.0526      1.00000
      3      -0.8775      1.00000
      4      -0.8353      1.00000
      5       0.5913      1.00000
      6       0.7617      1.00000
      7       1.6346      1.00000
      8       1.8628      1.00000
      9       3.9852     -0.00000
     10       4.2996     -0.00000
     11       4.6914     -0.00000
     12       6.7515     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1299      1.00000
      2      -2.0526      1.00000
      3      -0.8775      1.00000
      4      -0.8353      1.00000
      5       0.5913      1.00000
      6       0.7617      1.00000
      7       1.6346      1.00000
      8       1.8628      1.00000
      9       3.9852     -0.00000
     10       4.2996     -0.00000
     11       4.6914     -0.00000
     12       6.7515     -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  23.550  -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  23.550  -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
117.900 -62.957   0.000  -0.330  -0.000  -0.000   0.015   0.000
-62.957  33.619  -0.000   0.166   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.330   0.166   0.000   1.632   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
  0.015  -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      0.0009: real time      0.0009
    FORHF :  cpu time     99.2492: real time     99.6086
    FORNL :  cpu time      0.1976: real time      0.1989
    FORCOR:  cpu time      1.2015: real time      1.2042
    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
 -----------------------------------------------------------------------------------------------
   -.148E-05 0.484E-06 0.155E+03   0.470E-13 0.276E-13 -.154E+03   0.174E-05 -.492E-06 -.898E+00
   -.556E-06 -.950E-07 0.509E+02   -.138E-12 -.782E-13 -.514E+02   0.487E-06 0.720E-07 0.453E+00
   0.360E-06 0.236E-07 -.510E+02   0.139E-12 0.733E-13 0.514E+02   -.270E-06 -.260E-07 -.443E+00
   -.111E-05 -.264E-06 -.154E+03   -.442E-13 -.234E-13 0.154E+03   0.134E-05 0.436E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.345E-05 -.141E-06 0.446E-02   0.416E-14 -.674E-15 0.000E+00   0.329E-05 -.105E-07 0.557E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.010474
      1.42873      0.82488      2.34492        -0.000001     -0.000000      0.003387
      2.85746      1.64976      4.69819         0.000001      0.000001      0.004707
      0.00000      0.00000      7.04515         0.000000      0.000000      0.002380
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.005095


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92968626 eV

  energy  without entropy=      -10.92752205  energy(sigma->0) =      -10.92896486
 
 d Force =-0.1677215E-05[-0.174E-05,-0.162E-05]  d Energy =-0.4808975E-05 0.313E-05
 d Force =-0.4695411E-01[-0.470E-01,-0.470E-01]  d Ewald  =-0.4695411E-01 0.739E-12


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


    POTLOK:  cpu time      1.2005: real time      1.2031


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.190E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0586
 eigenvalue spectrum of G is  0.0586


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1481.5412: real time   1487.1422
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    60507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       9294. kBytes
   wavefun   :      10119. kBytes
   fock_wrk  :       2027. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    50297.207
                            User time (sec):    46652.331
                          System time (sec):     3644.876
                         Elapsed time (sec):    50495.257
  
                   Maximum memory used (kb):      276140.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       862369
                          Major page faults:            0
                 Voluntary context switches:         1043
