 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.23  13:32:48
 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  0.333  0.333  0.000-   2 2.86   2 2.86   2 2.86
   2  0.667  0.667  0.159-   1 2.86   3 2.86   3 2.86   3 2.86   1 2.86   1 2.86
   3  0.000  0.000  0.318-   2 2.86   2 2.86   2 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 :     103.7072

  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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.333333333  0.000000000
     0.666666667  0.666666667  0.159080347
     0.000000000  0.000000000  0.318160693

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

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

 
 
 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  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.036736397  0.036736397  0.068183931

  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 =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               3
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 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 23.92*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 =       9.0000    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.               =      34.57       233.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.724802  1.369677  7.147657  0.525338
  Thomas-Fermi vector in A             =   1.815363
 
 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            7
 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 :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  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) 
   0.33333333  0.33333333  0.00000000
   0.66666667  0.66666667  0.15908035
   0.00000000  0.00000000  0.31816069
 
 position of ions in cartesian coordinates  (Angst):
   1.42872988  0.82487758  0.00000000
   2.85745977  1.64975517  2.33310613
   0.00000000  0.00000000  4.66621226
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1907
 k-point   2 :   0.0909-0.0000 0.0000  plane waves:    1894
 k-point   3 :   0.0909 0.0909 0.0000  plane waves:    1894
 k-point   4 :   0.0000 0.0909 0.0000  plane waves:    1894
 k-point   5 :   0.1818 0.0000 0.0000  plane waves:    1908
 k-point   6 :   0.1818 0.1818 0.0000  plane waves:    1908
 k-point   7 :   0.0000 0.1818 0.0000  plane waves:    1908
 k-point   8 :   0.2727-0.0000 0.0000  plane waves:    1888
 k-point   9 :   0.2727 0.2727 0.0000  plane waves:    1888
 k-point  10 :   0.0000 0.2727 0.0000  plane waves:    1888
 k-point  11 :   0.3636 0.0000 0.0000  plane waves:    1894
 k-point  12 :   0.3636 0.3636 0.0000  plane waves:    1894
 k-point  13 :   0.0000 0.3636 0.0000  plane waves:    1894
 k-point  14 :   0.4545-0.0000 0.0000  plane waves:    1882
 k-point  15 :   0.4545 0.4545 0.0000  plane waves:    1882
 k-point  16 :   0.0000 0.4545 0.0000  plane waves:    1882
 k-point  17 :   0.1818 0.0909 0.0000  plane waves:    1897
 k-point  18 :   0.0909 0.1818 0.0000  plane waves:    1897
 k-point  19 :  -0.0909 0.0909 0.0000  plane waves:    1897
 k-point  20 :   0.2727 0.0909 0.0000  plane waves:    1886
 k-point  21 :   0.1818 0.2727 0.0000  plane waves:    1886
 k-point  22 :  -0.0909 0.1818 0.0000  plane waves:    1886
 k-point  23 :   0.1818-0.0909 0.0000  plane waves:    1886
 k-point  24 :  -0.0909-0.2727 0.0000  plane waves:    1886
 k-point  25 :  -0.2727-0.1818 0.0000  plane waves:    1886
 k-point  26 :   0.3636 0.0909 0.0000  plane waves:    1880
 k-point  27 :   0.2727 0.3636 0.0000  plane waves:    1880
 k-point  28 :  -0.0909 0.2727 0.0000  plane waves:    1880
 k-point  29 :   0.2727-0.0909 0.0000  plane waves:    1880
 k-point  30 :  -0.0909-0.3636 0.0000  plane waves:    1880
 k-point  31 :  -0.3636-0.2727 0.0000  plane waves:    1880
 k-point  32 :   0.4545 0.0909 0.0000  plane waves:    1871
 k-point  33 :   0.3636 0.4545 0.0000  plane waves:    1871
 k-point  34 :  -0.0909 0.3636 0.0000  plane waves:    1871
 k-point  35 :   0.3636-0.0909 0.0000  plane waves:    1871
 k-point  36 :  -0.0909-0.4545 0.0000  plane waves:    1871
 k-point  37 :  -0.4545-0.3636 0.0000  plane waves:    1871
 k-point  38 :  -0.4545 0.0909 0.0000  plane waves:    1882
 k-point  39 :   0.4545-0.4545 0.0000  plane waves:    1882
 k-point  40 :  -0.0909 0.4545 0.0000  plane waves:    1882
 k-point  41 :   0.3636 0.1818 0.0000  plane waves:    1877
 k-point  42 :   0.1818 0.3636 0.0000  plane waves:    1877
 k-point  43 :  -0.1818 0.1818 0.0000  plane waves:    1877
 k-point  44 :   0.4545 0.1818 0.0000  plane waves:    1888
 k-point  45 :   0.2727 0.4545 0.0000  plane waves:    1888
 k-point  46 :  -0.1818 0.2727 0.0000  plane waves:    1888
 k-point  47 :   0.2727-0.1818 0.0000  plane waves:    1888
 k-point  48 :  -0.1818-0.4545 0.0000  plane waves:    1888
 k-point  49 :  -0.4545-0.2727 0.0000  plane waves:    1888
 k-point  50 :  -0.4545 0.1818 0.0000  plane waves:    1885
 k-point  51 :   0.3636-0.4545 0.0000  plane waves:    1885
 k-point  52 :  -0.1818 0.3636 0.0000  plane waves:    1885
 k-point  53 :   0.3636-0.1818 0.0000  plane waves:    1885
 k-point  54 :  -0.1818 0.4545 0.0000  plane waves:    1885
 k-point  55 :   0.4545-0.3636 0.0000  plane waves:    1885
 k-point  56 :  -0.4545 0.2727 0.0000  plane waves:    1871
 k-point  57 :   0.2727-0.4545 0.0000  plane waves:    1871
 k-point  58 :  -0.2727 0.2727 0.0000  plane waves:    1871
 k-point  59 :  -0.3636 0.2727 0.0000  plane waves:    1858
 k-point  60 :   0.3636-0.3636 0.0000  plane waves:    1858
 k-point  61 :  -0.2727 0.3636 0.0000  plane waves:    1858

 maximum and minimum number of plane-waves per node :       486      455

 maximum number of plane-waves:      1908
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   23
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -23


 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 = 72

 
 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   :        264.80 KBytes
  max/ min on nodes  :         78.19         54.42

 Maximum index for augmentation-charges in exchange          386
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    46823. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1960. kBytes
   fftplans  :       3397. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :       8853. kBytes
 
     INWAV:  cpu time      0.2471: real time      0.2478
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 47
  (NGX  = 40   NGY  = 40   NGZ  =192)
  gives a total of   3807 points

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


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


 Maximum index for augmentation-charges         7077 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.377
 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      0.7239: real time      0.7263
    SETDIJ:  cpu time      0.7934: real time      0.7951
    TRIAL :  cpu time    107.0890: real time    107.5056
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0934: real time      0.0938
    --------------------------------------------
      LOOP:  cpu time    108.7035: real time    109.1607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7544124E+01  (-0.9221352E-01)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.1306893 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.92975940
  -exchange      EXHF   =        19.66438326
  -V(xc)+E(xc)   XCENC  =       -50.30864862
  PAW double counting   =       248.06893397     -187.50880942
  entropy T*S    EENTRO =         0.00087280
  eigenvalues    EBANDS =       -31.82812008
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54412361 eV

  energy without entropy =       -7.54499641  energy(sigma->0) =       -7.54441454
  exchange ACFDT corr.  =        -0.00039781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3560: real time      0.3570
    SETDIJ:  cpu time      0.7894: real time      0.7911
    TRIAL :  cpu time    107.0478: real time    107.4709
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0908: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time    108.2869: real time    108.7132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8578848E-01  (-0.1174457E+00)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.1139312 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.72531896
  -exchange      EXHF   =        19.66325281
  -V(xc)+E(xc)   XCENC  =       -50.29453666
  PAW double counting   =       363.73786271     -303.16640724
  entropy T*S    EENTRO =         0.00041377
  eigenvalues    EBANDS =       -32.14231969
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.62991208 eV

  energy without entropy =       -7.63032586  energy(sigma->0) =       -7.63005001
  exchange ACFDT corr.  =        -0.00049734  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3564: real time      0.3574
    SETDIJ:  cpu time      0.7849: real time      0.7865
    TRIAL :  cpu time    105.4831: real time    105.8742
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0863: real time      0.0867
    --------------------------------------------
      LOOP:  cpu time    106.7133: real time    107.1074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056206E+00  (-0.1064237E+00)
 number of electron       9.0000000 magnetization      -0.0000005
 augmentation part       -0.0964515 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.48724794
  -exchange      EXHF   =        19.66362706
  -V(xc)+E(xc)   XCENC  =       -50.27546887
  PAW double counting   =       717.49829996     -656.91266448
  entropy T*S    EENTRO =        -0.00003783
  eigenvalues    EBANDS =       -32.51917434
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.73553269 eV

  energy without entropy =       -7.73549486  energy(sigma->0) =       -7.73552008
  exchange ACFDT corr.  =        -0.00067327  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7850: real time      0.7865
    TRIAL :  cpu time    106.0407: real time    106.4454
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0909: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time    107.2744: real time    107.6820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9536316E-01  (-0.8899633E-01)
 number of electron       9.0000000 magnetization      -0.0000005
 augmentation part       -0.0803593 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.34129971
  -exchange      EXHF   =        19.66710169
  -V(xc)+E(xc)   XCENC  =       -50.25806365
  PAW double counting   =      1564.12500257    -1503.52810320
  entropy T*S    EENTRO =        -0.00042725
  eigenvalues    EBANDS =       -32.79217786
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.83089586 eV

  energy without entropy =       -7.83046860  energy(sigma->0) =       -7.83075344
  exchange ACFDT corr.  =        -0.00082593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7828: real time      0.7842
    TRIAL :  cpu time    105.2690: real time    105.6776
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0942: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time    106.5032: real time    106.9147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8068041E-01  (-0.7423378E-01)
 number of electron       9.0000000 magnetization      -0.0000005
 augmentation part       -0.0662603 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.32900692
  -exchange      EXHF   =        19.67290657
  -V(xc)+E(xc)   XCENC  =       -50.24614552
  PAW double counting   =      3216.79339231    -3156.19097797
  entropy T*S    EENTRO =        -0.00073804
  eigenvalues    EBANDS =       -32.90799962
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.91157626 eV

  energy without entropy =       -7.91083822  energy(sigma->0) =       -7.91133025
  exchange ACFDT corr.  =        -0.00096358  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7830: real time      0.7844
    TRIAL :  cpu time    105.7746: real time    106.1802
    CORREC:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0964: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time    107.0118: real time    107.4205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6762019E-01  (-0.6050189E-01)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0539449 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.41237195
  -exchange      EXHF   =        19.67871813
  -V(xc)+E(xc)   XCENC  =       -50.24065945
  PAW double counting   =      5951.75804005    -5891.15591547
  entropy T*S    EENTRO =        -0.00097381
  eigenvalues    EBANDS =       -32.90295186
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.97919645 eV

  energy without entropy =       -7.97822265  energy(sigma->0) =       -7.97887185
  exchange ACFDT corr.  =        -0.00107362  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7821: real time      0.7835
    TRIAL :  cpu time    103.1722: real time    103.5691
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0922: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time    104.4043: real time    104.8041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5465416E-01  (-0.4661769E-01)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0429806 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.52155205
  -exchange      EXHF   =        19.68250718
  -V(xc)+E(xc)   XCENC  =       -50.24021956
  PAW double counting   =      9967.74576153    -9907.14812293
  entropy T*S    EENTRO =        -0.00114595
  eigenvalues    EBANDS =       -32.84793311
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03385061 eV

  energy without entropy =       -8.03270466  energy(sigma->0) =       -8.03346863
  exchange ACFDT corr.  =        -0.00115781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7837: real time      0.7851
    TRIAL :  cpu time    103.0299: real time    103.4248
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0812: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time    104.2523: real time    104.6500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151273E-01  (-0.3365923E-01)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0331130 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.60182317
  -exchange      EXHF   =        19.68373125
  -V(xc)+E(xc)   XCENC  =       -50.24231796
  PAW double counting   =     15388.96100991   -15328.36940420
  entropy T*S    EENTRO =        -0.00126919
  eigenvalues    EBANDS =       -32.80209537
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.07536334 eV

  energy without entropy =       -8.07409415  energy(sigma->0) =       -8.07494028
  exchange ACFDT corr.  =        -0.00121896  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3559
    SETDIJ:  cpu time      0.7829: real time      0.7844
    TRIAL :  cpu time    102.6136: real time    103.0090
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0816: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    103.8357: real time    104.2340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2950703E-01  (-0.2265413E-01)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0244301 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.63648197
  -exchange      EXHF   =        19.68328464
  -V(xc)+E(xc)   XCENC  =       -50.24462000
  PAW double counting   =     22216.83242713   -22156.24645348
  entropy T*S    EENTRO =        -0.00135784
  eigenvalues    EBANDS =       -32.78843963
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.10487037 eV

  energy without entropy =       -8.10351253  energy(sigma->0) =       -8.10441776
  exchange ACFDT corr.  =        -0.00126167  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3561
    SETDIJ:  cpu time      0.7835: real time      0.7850
    TRIAL :  cpu time    102.6259: real time    103.0205
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0813: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    103.8484: real time    104.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1950279E-01  (-0.1395910E-01)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0172254 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.64313625
  -exchange      EXHF   =        19.68256714
  -V(xc)+E(xc)   XCENC  =       -50.24587351
  PAW double counting   =     30158.80022749   -30098.21840506
  entropy T*S    EENTRO =        -0.00142199
  eigenvalues    EBANDS =       -32.79507726
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.12437316 eV

  energy without entropy =       -8.12295117  energy(sigma->0) =       -8.12389916
  exchange ACFDT corr.  =        -0.00129127  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3553
    SETDIJ:  cpu time      0.7836: real time      0.7850
    TRIAL :  cpu time    103.0758: real time    103.4697
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0816: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    104.2980: real time    104.6945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1174201E-01  (-0.7697012E-02)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0117004 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.64828105
  -exchange      EXHF   =        19.68241556
  -V(xc)+E(xc)   XCENC  =       -50.24611226
  PAW double counting   =     38516.63326379   -38456.05434004
  entropy T*S    EENTRO =        -0.00146831
  eigenvalues    EBANDS =       -32.79832132
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13611517 eV

  energy without entropy =       -8.13464687  energy(sigma->0) =       -8.13562574
  exchange ACFDT corr.  =        -0.00131189  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3541: real time      0.3551
    SETDIJ:  cpu time      0.7845: real time      0.7859
    TRIAL :  cpu time    102.2624: real time    102.6558
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0847: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time    103.4885: real time    103.8846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6294913E-02  (-0.3754583E-02)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0077906 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.66242514
  -exchange      EXHF   =        19.68277189
  -V(xc)+E(xc)   XCENC  =       -50.24604236
  PAW double counting   =     46362.62684127   -46302.05012156
  entropy T*S    EENTRO =        -0.00150111
  eigenvalues    EBANDS =       -32.78864801
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14241009 eV

  energy without entropy =       -8.14090897  energy(sigma->0) =       -8.14190972
  exchange ACFDT corr.  =        -0.00132623  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3552: real time      0.3561
    SETDIJ:  cpu time      0.7850: real time      0.7863
    TRIAL :  cpu time    102.7946: real time    103.1922
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0841: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time    104.0215: real time    104.4218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2965663E-02  (-0.1602219E-02)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0052260 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.67975740
  -exchange      EXHF   =        19.68321576
  -V(xc)+E(xc)   XCENC  =       -50.24621231
  PAW double counting   =     52928.27725526   -52867.70253805
  entropy T*S    EENTRO =        -0.00152408
  eigenvalues    EBANDS =       -32.77252003
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14537575 eV

  energy without entropy =       -8.14385167  energy(sigma->0) =       -8.14486772
  exchange ACFDT corr.  =        -0.00133595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7840: real time      0.7854
    TRIAL :  cpu time    102.4669: real time    102.8586
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0847: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time    103.6930: real time    104.0875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208622E-02  (-0.5913078E-03)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0036678 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69231016
  -exchange      EXHF   =        19.68350647
  -V(xc)+E(xc)   XCENC  =       -50.24667404
  PAW double counting   =     57846.20673209   -57785.63361835
  entropy T*S    EENTRO =        -0.00154034
  eigenvalues    EBANDS =       -32.75937844
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14658437 eV

  energy without entropy =       -8.14504403  energy(sigma->0) =       -8.14607092
  exchange ACFDT corr.  =        -0.00134239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3553: real time      0.3563
    SETDIJ:  cpu time      0.7871: real time      0.7885
    TRIAL :  cpu time    102.4478: real time    102.8438
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0843: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time    103.6771: real time    104.0759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4169294E-03  (-0.1935507E-03)
 number of electron       9.0000000 magnetization      -0.0000008
 augmentation part       -0.0028160 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69775527
  -exchange      EXHF   =        19.68366571
  -V(xc)+E(xc)   XCENC  =       -50.24718757
  PAW double counting   =     61138.52305071   -61077.95126549
  entropy T*S    EENTRO =        -0.00155234
  eigenvalues    EBANDS =       -32.75265117
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14700130 eV

  energy without entropy =       -8.14544896  energy(sigma->0) =       -8.14648385
  exchange ACFDT corr.  =        -0.00134673  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7842: real time      0.7856
    TRIAL :  cpu time    102.9668: real time    103.3620
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0841: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time    104.1927: real time    104.5909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286584E-03  (-0.7265688E-04)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0024246 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69879073
  -exchange      EXHF   =        19.68380453
  -V(xc)+E(xc)   XCENC  =       -50.24755331
  PAW double counting   =     63063.11445768   -63002.54349882
  entropy T*S    EENTRO =        -0.00156166
  eigenvalues    EBANDS =       -32.75067910
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14712996 eV

  energy without entropy =       -8.14556830  energy(sigma->0) =       -8.14660941
  exchange ACFDT corr.  =        -0.00134986  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3554: real time      0.3564
    SETDIJ:  cpu time      0.7840: real time      0.7853
    TRIAL :  cpu time    102.3748: real time    102.7662
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0842: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time    103.6010: real time    103.9951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5051005E-04  (-0.4365559E-04)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0023073 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69854361
  -exchange      EXHF   =        19.68396904
  -V(xc)+E(xc)   XCENC  =       -50.24774152
  PAW double counting   =     63999.93175551   -63939.36114286
  entropy T*S    EENTRO =        -0.00156923
  eigenvalues    EBANDS =       -32.75059751
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14718047 eV

  energy without entropy =       -8.14561124  energy(sigma->0) =       -8.14665739
  exchange ACFDT corr.  =        -0.00135235  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7844: real time      0.7857
    TRIAL :  cpu time    102.3836: real time    102.7756
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0862: real time      0.0866
    --------------------------------------------
      LOOP:  cpu time    103.6113: real time    104.0062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3537360E-04  (-0.3403745E-04)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0023359 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69850269
  -exchange      EXHF   =        19.68414602
  -V(xc)+E(xc)   XCENC  =       -50.24782074
  PAW double counting   =     64320.71897821   -64260.14856229
  entropy T*S    EENTRO =        -0.00157564
  eigenvalues    EBANDS =       -32.75056726
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14721584 eV

  energy without entropy =       -8.14564021  energy(sigma->0) =       -8.14669063
  exchange ACFDT corr.  =        -0.00135449  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7858: real time      0.7872
    TRIAL :  cpu time    102.8635: real time    103.2527
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0906: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time    104.0975: real time    104.4896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3007990E-04  (-0.2616069E-04)
 number of electron       9.0000000 magnetization      -0.0000007
 augmentation part       -0.0024282 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69895642
  -exchange      EXHF   =        19.68431391
  -V(xc)+E(xc)   XCENC  =       -50.24785667
  PAW double counting   =     64308.62800104   -64248.05760219
  entropy T*S    EENTRO =        -0.00158123
  eigenvalues    EBANDS =       -32.75025210
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14724592 eV

  energy without entropy =       -8.14566470  energy(sigma->0) =       -8.14671885
  exchange ACFDT corr.  =        -0.00135643  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3552: real time      0.3561
    SETDIJ:  cpu time      0.7841: real time      0.7855
    TRIAL :  cpu time    102.6209: real time    102.9938
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0906: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time    103.8535: real time    104.2291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2384138E-04  (-0.1859040E-04)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0025376 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69974562
  -exchange      EXHF   =        19.68446272
  -V(xc)+E(xc)   XCENC  =       -50.24788078
  PAW double counting   =     64148.77501945   -64088.20464478
  entropy T*S    EENTRO =        -0.00158621
  eigenvalues    EBANDS =       -32.74958167
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14726977 eV

  energy without entropy =       -8.14568355  energy(sigma->0) =       -8.14674103
  exchange ACFDT corr.  =        -0.00135825  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7862: real time      0.7876
    TRIAL :  cpu time    103.1351: real time    103.5068
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0907: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time    104.3693: real time    104.7438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714939E-04  (-0.1229807E-04)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0026399 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.70059824
  -exchange      EXHF   =        19.68458967
  -V(xc)+E(xc)   XCENC  =       -50.24789997
  PAW double counting   =     63944.37412256   -63883.80372760
  entropy T*S    EENTRO =        -0.00159071
  eigenvalues    EBANDS =       -32.74886926
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14728691 eV

  energy without entropy =       -8.14569620  energy(sigma->0) =       -8.14675668
  exchange ACFDT corr.  =        -0.00135998  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7849: real time      0.7863
    TRIAL :  cpu time    101.6747: real time    102.0441
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0902: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time    102.9074: real time    103.2796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148150E-04  (-0.7692079E-05)
 number of electron       9.0000000 magnetization      -0.0000006
 augmentation part       -0.0027251 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.70133794
  -exchange      EXHF   =        19.68469528
  -V(xc)+E(xc)   XCENC  =       -50.24791399
  PAW double counting   =     63748.24629728   -63687.67585076
  entropy T*S    EENTRO =        -0.00159479
  eigenvalues    EBANDS =       -32.74827969
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14729840 eV

  energy without entropy =       -8.14570360  energy(sigma->0) =       -8.14676680
  exchange ACFDT corr.  =        -0.00136163  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7840: real time      0.7854
    TRIAL :  cpu time    101.9501: real time    102.3197
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    102.2502: real time    102.6429
    CHARGE:  cpu time      0.0907: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time    205.4324: real time    206.1974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7345354E-05  (-0.4721675E-05)
 number of electron       9.0000000 magnetization      -0.0000005
 augmentation part       -0.0027913 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.70192580
  -exchange      EXHF   =        19.68485205
  -V(xc)+E(xc)   XCENC  =       -50.24792252
  PAW double counting   =     63583.51654424   -63522.94609245
  entropy T*S    EENTRO =        -0.00159850
  eigenvalues    EBANDS =       -32.74777829
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14730574 eV

  energy without entropy =       -8.14570724  energy(sigma->0) =       -8.14677291
  exchange ACFDT corr.  =        -0.00136319  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9067


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2632       2 -71.1285       3 -71.2632
 
 
 
 E-fermi :   1.8052     XC(G=0):  -4.3903     alpha+bet : -7.1006

 Fermi energy:         1.8051505218

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8707      1.00000
      2      -9.7999      1.00000
      3      -6.5048      1.00000
      4      -2.3583      1.00000
      5       2.4114     -0.00008
      6       4.8967     -0.00000
      7       5.2540     -0.00000
      8       9.1430      0.00000
      9       9.4291      0.00000
     10      14.9206      0.00000
     11      14.9214      0.00000
     12      15.0434      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3300      0.00000
     12      11.5864      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3300      0.00000
     12      11.5864      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3300      0.00000
     12      11.5864      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81595
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81595
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8730     -0.00000
      9       8.2077      0.00000
     10       8.4862      0.00000
     11       9.1383      0.00000
     12       9.6404      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
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     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
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      3      -2.9019      1.00000
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     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
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     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
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      3      -2.9019      1.00000
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     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
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     10      10.2409      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
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     10      10.2409      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
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     10      10.2409      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
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     10       8.4406      0.00000
     11      10.1097      0.00000
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 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
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     11      10.1097      0.00000
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 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
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     10       8.4406      0.00000
     11      10.1097      0.00000
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 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
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     11      10.1097      0.00000
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 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
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     11      10.1097      0.00000
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 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
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     10       8.4406      0.00000
     11      10.1097      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
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     10       7.8706      0.00000
     11       8.1179      0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
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     10       7.8706      0.00000
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 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
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     10       7.8706      0.00000
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 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
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     10       7.8706      0.00000
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
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     10       7.8706      0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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     10       8.0682      0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
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     10       8.0682      0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
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 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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     11       9.0605      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       8.2530      0.00000
     11       9.0605      0.00000
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 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
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 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
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     10       7.4377      0.00000
     11       7.7567      0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
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      3      -3.4708      1.00000
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     10       7.4377      0.00000
     11       7.7567      0.00000
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 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
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     10       7.4377      0.00000
     11       7.7567      0.00000
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 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
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     10       6.7476     -0.00000
     11       8.5549      0.00000
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 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
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     10       6.7476     -0.00000
     11       8.5549      0.00000
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 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
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      3      -1.7451      1.00000
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     10       6.7476     -0.00000
     11       8.5549      0.00000
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 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
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     10       6.7476     -0.00000
     11       8.5549      0.00000
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 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
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      3      -1.7451      1.00000
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     10       6.7476     -0.00000
     11       8.5549      0.00000
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 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
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     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0644      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
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      3      -2.1633      1.00000
      4      -0.1471      1.00000
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     10       6.9217     -0.00000
     11       8.3302      0.00000
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 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
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     10       6.9217     -0.00000
     11       8.3302      0.00000
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 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
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     10       6.9217     -0.00000
     11       8.3302      0.00000
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 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
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      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27133
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27133
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27133
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000
 Fermi energy:         1.8051505218

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8707      1.00000
      2      -9.7999      1.00000
      3      -6.5048      1.00000
      4      -2.3583      1.00000
      5       2.4114     -0.00008
      6       4.8967     -0.00000
      7       5.2540     -0.00000
      8       9.1430      0.00000
      9       9.4291      0.00000
     10      14.9206      0.00000
     11      14.9214      0.00000
     12      15.0434      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6226      1.00000
      2      -9.5504      1.00000
      3      -6.2525      1.00000
      4      -2.1115      1.00000
      5       2.6229     -0.00000
      6       5.1001     -0.00000
      7       5.4558     -0.00000
      8       9.3076      0.00000
      9       9.6151      0.00000
     10      11.7464      0.00000
     11      13.1145      0.00000
     12      13.2369      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3300      0.00000
     12      11.5864      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3300      0.00000
     12      11.5864      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8777      1.00000
      2      -8.8008      1.00000
      3      -5.4942      1.00000
      4      -1.3679      1.00000
      5       3.2466     -0.00000
      6       5.6857     -0.00000
      7       6.0478     -0.00000
      8       7.8629      0.00000
      9       9.4966      0.00000
     10       9.9495      0.00000
     11      10.3300      0.00000
     12      11.5864      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6345      1.00000
      2      -7.5486      1.00000
      3      -4.2295      1.00000
      4      -0.1398      1.00000
      5       3.7289     -0.00000
      6       4.5930     -0.00000
      7       5.9829     -0.00000
      8       6.7966     -0.00000
      9       7.1144     -0.00000
     10       8.7920      0.00000
     11      10.4238      0.00000
     12      10.8009      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81596
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81596
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -5.7920      1.00000
      3      -2.4896      1.00000
      4       0.2935      1.00000
      5       1.7252      0.81596
      6       2.5478     -0.00000
      7       5.6002     -0.00000
      8       5.8729     -0.00000
      9       8.2075      0.00000
     10       8.4803      0.00000
     11       9.1445      0.00000
     12       9.6404      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -3.5611      1.00000
      3      -2.9019      1.00000
      4      -0.8835      1.00000
      5       0.1144      1.00000
      6       2.5959     -0.00000
      7       3.8595     -0.00000
      8       6.2306     -0.00000
      9       7.8032      0.00000
     10       9.2464      0.00000
     11       9.6133      0.00000
     12      10.9271      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5003     -0.00000
      7       5.8556     -0.00000
      8       9.3677      0.00000
      9       9.7453      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5003     -0.00000
      7       5.8556     -0.00000
      8       9.3677      0.00000
      9       9.7453      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1260      1.00000
      2      -9.0508      1.00000
      3      -5.7471      1.00000
      4      -1.6158      1.00000
      5       3.0419     -0.00000
      6       5.5003     -0.00000
      7       5.8556     -0.00000
      8       9.3677      0.00000
      9       9.7453      0.00000
     10      10.2410      0.00000
     11      10.2471      0.00000
     12      11.3412      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -8.0496      1.00000
      3      -4.7346      1.00000
      4      -0.6243      1.00000
      5       3.8338     -0.00000
      6       5.8572     -0.00000
      7       6.4684     -0.00000
      8       6.7981     -0.00000
      9       7.8766      0.00000
     10       8.4406      0.00000
     11      10.1097      0.00000
     12      10.2525      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6378      1.00000
      2      -6.5439      1.00000
      3      -3.2226      1.00000
      4       0.7762      1.00000
      5       2.4081     -0.00009
      6       4.3098     -0.00000
      7       5.2864     -0.00000
      8       7.0209     -0.00000
      9       7.2907     -0.00000
     10       7.8706      0.00000
     11       8.1179      0.00000
     12       9.2537      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -4.5381      1.00000
      3      -1.5369      1.00000
      4      -0.8205      1.00000
      5       1.0931      1.00000
      6       2.8713     -0.00000
      7       4.2521     -0.00000
      8       6.4390     -0.00000
      9       6.9722     -0.00000
     10       8.0682      0.00000
     11       8.6245      0.00000
     12       9.3640      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -4.1335      1.00000
      3      -2.3646      1.00000
      4      -1.6681      1.00000
      5       1.2266      1.00017
      6       1.6051      1.02530
      7       5.1058     -0.00000
      8       5.1939     -0.00000
      9       6.4815     -0.00000
     10       8.2530      0.00000
     11       9.0605      0.00000
     12       9.4260      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7567      0.00000
     12       9.6895      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7567      0.00000
     12       9.6895      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8871      1.00000
      2      -6.7941      1.00000
      3      -3.4708      1.00000
      4       0.5894      1.00000
      5       4.2805     -0.00000
      6       4.5993     -0.00000
      7       5.4209     -0.00000
      8       6.2486     -0.00000
      9       7.0421     -0.00000
     10       7.4377      0.00000
     11       7.7567      0.00000
     12       9.6895      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0644      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0644      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0644      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0644      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0644      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1388      1.00000
      2      -5.0337      1.00000
      3      -1.7451      1.00000
      4       1.0110      1.00000
      5       2.3724     -0.00023
      6       3.2081     -0.00000
      7       3.7641     -0.00000
      8       5.5726     -0.00000
      9       6.4986     -0.00000
     10       6.7476     -0.00000
     11       8.5549      0.00000
     12       9.0644      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8859      1.00000
      2      -2.8050      1.00000
      3      -2.1633      1.00000
      4      -0.1471      1.00000
      5       0.8120      1.00000
      6       2.8015     -0.00000
      7       3.7398     -0.00000
      8       4.5882     -0.00000
      9       5.4573     -0.00000
     10       6.9217     -0.00000
     11       8.3302      0.00000
     12       8.6074      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1354      1.00000
      2      -3.0322      1.00000
      3      -0.2087      1.00000
      4       0.2381      1.00000
      5       0.8662      1.00000
      6       2.1016     -0.02877
      7       3.0093     -0.00000
      8       4.3393     -0.00000
      9       5.6432     -0.00000
     10       5.9538     -0.00000
     11       8.0219      0.00000
     12       9.0905      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27134
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27134
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6654      1.00000
      2      -2.6243      1.00000
      3      -0.9229      1.00000
      4      -0.2042      1.00000
      5       0.0486      1.00000
      6       1.8624      0.27134
      7       3.2438     -0.00000
      8       3.2536     -0.00000
      9       5.5249     -0.00000
     10       6.5641     -0.00000
     11       6.6003     -0.00000
     12       8.7269      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
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.005  -0.009   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.798
 pseudopotential strength for first ion, spin component:           2
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.005  -0.009   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.798
 total augmentation occupancy for first ion, spin component:           1
117.493 -62.754   0.000  -0.211  -0.000  -0.000  -0.003   0.000
-62.754  33.518  -0.000   0.102   0.000   0.000   0.003  -0.000
  0.000  -0.000   2.069  -0.000  -0.000  -0.321   0.000   0.000
 -0.211   0.102  -0.000   1.735   0.000   0.000  -0.266  -0.000
 -0.000   0.000  -0.000   0.000   2.069   0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000   0.000   0.050  -0.000  -0.000
 -0.003   0.003   0.000  -0.266  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.4154: real time     58.6476
    FORNL :  cpu time      0.1545: real time      0.1554
    FORCOR:  cpu time      1.1385: real time      1.1410
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.857E-06 0.256E-06 0.120E+03   -.903E-13 -.535E-13 -.119E+03   0.894E-06 -.328E-06 -.105E+01
   -.377E-06 -.179E-06 -.230E-06   0.134E-12 0.812E-13 0.142E-13   0.301E-06 0.176E-06 0.542E-05
   0.888E-06 -.818E-06 -.120E+03   -.410E-13 -.283E-13 0.119E+03   -.793E-06 0.916E-06 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.352E-06 -.774E-06 0.133E-04   0.258E-14 -.536E-15 0.142E-13   0.403E-06 0.763E-06 -.801E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.121094
      2.85746      1.64976      2.33311         0.000001      0.000000     -0.000047
      0.00000      0.00000      4.66621        -0.000000     -0.000000      0.121141
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14730574 eV

  energy  without entropy=       -8.14570724  energy(sigma->0) =       -8.14677291
 


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


    POTLOK:  cpu time      1.1423: real time      1.1447


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.708E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.5753: real time      0.6639
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0297: real time      0.0298
    POTLOK:  cpu time      1.1382: real time      1.1406
    EDDIAG:  cpu time    102.5011: real time    102.8971
    CHARGE:  cpu time      0.0811: real time      0.0815
 writing wavefunctions
     LOOP+:  cpu time   2677.6652: real time   2687.9887


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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7849: real time      0.7863
    TRIAL :  cpu time    102.6439: real time    103.0367
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0818: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time    103.8711: real time    104.2671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1632451E-04  (-0.3863382E-03)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.0028569 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -327.26842963
  -exchange      EXHF   =        19.68083859
  -V(xc)+E(xc)   XCENC  =       -50.24942971
  PAW double counting   =     63445.90934701   -63385.33851329
  entropy T*S    EENTRO =        -0.00158583
  eigenvalues    EBANDS =       -32.47834176
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14728207 eV

  energy without entropy =       -8.14569624  energy(sigma->0) =       -8.14675346
  exchange ACFDT corr.  =        -0.00135810  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3561
    SETDIJ:  cpu time      0.7848: real time      0.7862
    TRIAL :  cpu time    103.0008: real time    103.4028
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0816: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    104.2246: real time    104.6295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2996261E-03  (-0.2717839E-03)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0028691 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -327.16085229
  -exchange      EXHF   =        19.67972555
  -V(xc)+E(xc)   XCENC  =       -50.24980195
  PAW double counting   =     63427.69277770   -63367.12192849
  entropy T*S    EENTRO =        -0.00157432
  eigenvalues    EBANDS =       -32.58475838
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14758170 eV

  energy without entropy =       -8.14600738  energy(sigma->0) =       -8.14705692
  exchange ACFDT corr.  =        -0.00135302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3560
    SETDIJ:  cpu time      0.7844: real time      0.7859
    TRIAL :  cpu time    102.5590: real time    102.9564
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0815: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    103.7825: real time    104.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914799E-03  (-0.1354495E-03)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0028848 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -327.05074378
  -exchange      EXHF   =        19.67851511
  -V(xc)+E(xc)   XCENC  =       -50.25020658
  PAW double counting   =     63403.54661094   -63342.97574406
  entropy T*S    EENTRO =        -0.00156524
  eigenvalues    EBANDS =       -32.69347249
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14777318 eV

  energy without entropy =       -8.14620794  energy(sigma->0) =       -8.14725143
  exchange ACFDT corr.  =        -0.00134695  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3563
    SETDIJ:  cpu time      0.7841: real time      0.7856
    TRIAL :  cpu time    102.6947: real time    103.0924
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0816: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time    103.9181: real time    104.3189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9308429E-04  (-0.6596768E-04)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0029023 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -326.99624760
  -exchange      EXHF   =        19.67779390
  -V(xc)+E(xc)   XCENC  =       -50.25046203
  PAW double counting   =     63377.77960978   -63317.20876903
  entropy T*S    EENTRO =        -0.00155996
  eigenvalues    EBANDS =       -32.74706805
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14786626 eV

  energy without entropy =       -8.14630630  energy(sigma->0) =       -8.14734627
  exchange ACFDT corr.  =        -0.00134236  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7834: real time      0.7849
    TRIAL :  cpu time    102.3421: real time    102.7371
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0813: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    103.5644: real time    103.9624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4555348E-04  (-0.3730443E-04)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0029194 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -326.99758459
  -exchange      EXHF   =        19.67762378
  -V(xc)+E(xc)   XCENC  =       -50.25054525
  PAW double counting   =     63353.09796590   -63292.52715908
  entropy T*S    EENTRO =        -0.00155777
  eigenvalues    EBANDS =       -32.74549461
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14791182 eV

  energy without entropy =       -8.14635404  energy(sigma->0) =       -8.14739256
  exchange ACFDT corr.  =        -0.00133990  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3546: real time      0.3556
    SETDIJ:  cpu time      0.7850: real time      0.7865
    TRIAL :  cpu time    102.3175: real time    102.7150
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0820: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time    103.5417: real time    103.9421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2709025E-04  (-0.1977594E-04)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0029339 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -327.02454473
  -exchange      EXHF   =        19.67778255
  -V(xc)+E(xc)   XCENC  =       -50.25051535
  PAW double counting   =     63330.67148642   -63270.10074071
  entropy T*S    EENTRO =        -0.00155711
  eigenvalues    EBANDS =       -32.71869130
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14793891 eV

  energy without entropy =       -8.14638180  energy(sigma->0) =       -8.14741987
  exchange ACFDT corr.  =        -0.00133905  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7841: real time      0.7856
    TRIAL :  cpu time    102.5009: real time    102.9023
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0816: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time    103.7240: real time    104.1283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360877E-04  (-0.8966419E-05)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0029452 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -327.04882516
  -exchange      EXHF   =        19.67801342
  -V(xc)+E(xc)   XCENC  =       -50.25044903
  PAW double counting   =     63311.26607549   -63250.69534084
  entropy T*S    EENTRO =        -0.00155668
  eigenvalues    EBANDS =       -32.69471129
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14795251 eV

  energy without entropy =       -8.14639583  energy(sigma->0) =       -8.14743362
  exchange ACFDT corr.  =        -0.00133891  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3553
    SETDIJ:  cpu time      0.7829: real time      0.7843
    TRIAL :  cpu time    102.4389: real time    102.8370
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    101.7981: real time    102.1929
    CHARGE:  cpu time      0.0815: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    205.4582: real time    206.2540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6782880E-05  (-0.6150860E-05)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0029534 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.37294578
  -Hartree energ DENC   =      -327.05944421
  -exchange      EXHF   =        19.67822518
  -V(xc)+E(xc)   XCENC  =       -50.25039922
  PAW double counting   =     63295.38756448   -63234.81683724
  entropy T*S    EENTRO =        -0.00155591
  eigenvalues    EBANDS =       -32.68429912
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14795930 eV

  energy without entropy =       -8.14640339  energy(sigma->0) =       -8.14744066
  exchange ACFDT corr.  =        -0.00133882  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9442


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2620       2 -71.1214       3 -71.2598
 
 
 
 E-fermi :   1.8089     XC(G=0):  -4.3920     alpha+bet : -7.1006

 Fermi energy:         1.8089426145

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8563      1.00000
      2      -9.7928      1.00000
      3      -6.5075      1.00000
      4      -2.3575      1.00000
      5       2.4044     -0.00011
      6       4.8920     -0.00000
      7       5.2482     -0.00000
      8       9.1378      0.00000
      9       9.4279      0.00000
     10      14.9343      0.00000
     11      14.9350      0.00000
     12      15.0576      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8650     -0.00000
      9       8.2038      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8650     -0.00000
      9       8.2038      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8650     -0.00000
      9       8.2038      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6855      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26701
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000
 Fermi energy:         1.8089426145

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8563      1.00000
      2      -9.7928      1.00000
      3      -6.5075      1.00000
      4      -2.3575      1.00000
      5       2.4044     -0.00011
      6       4.8920     -0.00000
      7       5.2482     -0.00000
      8       9.1378      0.00000
      9       9.4279      0.00000
     10      14.9343      0.00000
     11      14.9354      0.00000
     12      15.0576      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.6081      1.00000
      2      -9.5433      1.00000
      3      -6.2552      1.00000
      4      -2.1107      1.00000
      5       2.6158     -0.00000
      6       5.0955     -0.00000
      7       5.4501     -0.00000
      8       9.3029      0.00000
      9       9.6139      0.00000
     10      11.7593      0.00000
     11      13.1286      0.00000
     12      13.2434      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -8.7936      1.00000
      3      -5.4969      1.00000
      4      -1.3671      1.00000
      5       3.2396     -0.00000
      6       5.6813     -0.00000
      7       6.0426     -0.00000
      8       7.8755      0.00000
      9       9.5013      0.00000
     10       9.9452      0.00000
     11      10.3311      0.00000
     12      11.6005      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6199      1.00000
      2      -7.5414      1.00000
      3      -4.2322      1.00000
      4      -0.1390      1.00000
      5       3.7369     -0.00000
      6       4.5918     -0.00000
      7       5.9890     -0.00000
      8       6.7921     -0.00000
      9       7.1097     -0.00000
     10       8.7904      0.00000
     11      10.4380      0.00000
     12      10.8005      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8650     -0.00000
      9       8.2038      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8650     -0.00000
      9       8.2038      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8744      1.00000
      2      -5.7847      1.00000
      3      -2.4917      1.00000
      4       0.3064      1.00000
      5       1.7271      0.81620
      6       2.5545     -0.00000
      7       5.5978     -0.00000
      8       5.8650     -0.00000
      9       8.2038      0.00000
     10       8.4753      0.00000
     11       9.1472      0.00000
     12       9.6546      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6226      1.00000
      2      -3.5533      1.00000
      3      -2.8874      1.00000
      4      -0.8781      1.00000
      5       0.1131      1.00000
      6       2.5934     -0.00000
      7       3.8596     -0.00000
      8       6.2303     -0.00000
      9       7.7982      0.00000
     10       9.2606      0.00000
     11       9.6135      0.00000
     12      10.9345      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1115      1.00000
      2      -9.0436      1.00000
      3      -5.7498      1.00000
      4      -1.6150      1.00000
      5       3.0348     -0.00000
      6       5.4957     -0.00000
      7       5.8502     -0.00000
      8       9.3698      0.00000
      9       9.7460      0.00000
     10      10.2513      0.00000
     11      10.2542      0.00000
     12      11.3488      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1175      1.00000
      2      -8.0424      1.00000
      3      -4.7373      1.00000
      4      -0.6236      1.00000
      5       3.8277     -0.00000
      6       5.8633     -0.00000
      7       6.4660     -0.00000
      8       6.7985     -0.00000
      9       7.8834      0.00000
     10       8.4532      0.00000
     11      10.1144      0.00000
     12      10.2491      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6232      1.00000
      2      -6.5366      1.00000
      3      -3.2252      1.00000
      4       0.7778      1.00000
      5       2.4210     -0.00007
      6       4.3163     -0.00000
      7       5.2803     -0.00000
      8       7.0270     -0.00000
      9       7.2872      0.00000
     10       7.8651      0.00000
     11       8.1228      0.00000
     12       9.2594      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.6238      1.00000
      2      -4.5307      1.00000
      3      -1.5307      1.00000
      4      -0.8144      1.00000
      5       1.0996      1.00000
      6       2.8720     -0.00000
      7       4.2498     -0.00000
      8       6.4453     -0.00000
      9       6.9721     -0.00000
     10       8.0681      0.00000
     11       8.6299      0.00000
     12       9.3612      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1309      1.00000
      2      -4.1189      1.00000
      3      -2.3560      1.00000
      4      -1.6621      1.00000
      5       1.2239      1.00014
      6       1.6025      1.02813
      7       5.1076     -0.00000
      8       5.1932     -0.00000
      9       6.4935     -0.00000
     10       8.2574      0.00000
     11       9.0548      0.00000
     12       9.4208      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8725      1.00000
      2      -6.7869      1.00000
      3      -3.4735      1.00000
      4       0.5903      1.00000
      5       4.2872     -0.00000
      6       4.6133     -0.00000
      7       5.4205     -0.00000
      8       6.2566     -0.00000
      9       7.0463     -0.00000
     10       7.4341      0.00000
     11       7.7522      0.00000
     12       9.6864      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.1242      1.00000
      2      -5.0263      1.00000
      3      -1.7471      1.00000
      4       1.0240      1.00000
      5       2.3751     -0.00023
      6       3.2153     -0.00000
      7       3.7767     -0.00000
      8       5.5773     -0.00000
      9       6.4955     -0.00000
     10       6.7419     -0.00000
     11       8.5493      0.00000
     12       9.0612      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8712      1.00000
      2      -2.7971      1.00000
      3      -2.1487      1.00000
      4      -0.1415      1.00000
      5       0.8116      1.00000
      6       2.8089     -0.00000
      7       3.7429     -0.00000
      8       4.5891     -0.00000
      9       5.4629     -0.00000
     10       6.9213     -0.00000
     11       8.3268      0.00000
     12       8.6010      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.1206      1.00000
      2      -3.0246      1.00000
      3      -0.2021      1.00000
      4       0.2531      1.00000
      5       0.8718      1.00000
      6       2.1097     -0.02754
      7       3.0142     -0.00000
      8       4.3395     -0.00000
      9       5.6402     -0.00000
     10       5.9505     -0.00000
     11       8.0156      0.00000
     12       9.0895      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6502      1.00000
      2      -2.6097      1.00000
      3      -0.9139      1.00000
      4      -0.1964      1.00000
      5       0.0615      1.00000
      6       1.8668      0.26702
      7       3.2433     -0.00000
      8       3.2503     -0.00000
      9       5.5221     -0.00000
     10       6.5634     -0.00000
     11       6.6006     -0.00000
     12       8.7254      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
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.006  -0.009   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.798
 pseudopotential strength for first ion, spin component:           2
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.853  23.644  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.798   0.000   0.000
 -0.006  -0.009   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.798
 total augmentation occupancy for first ion, spin component:           1
117.382 -62.690   0.000  -0.218  -0.000  -0.000  -0.002   0.000
-62.690  33.481  -0.000   0.106   0.000   0.000   0.002  -0.000
  0.000  -0.000   2.069   0.000  -0.000  -0.321   0.000   0.000
 -0.218   0.106   0.000   1.734   0.000  -0.000  -0.266  -0.000
 -0.000   0.000  -0.000   0.000   2.069   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050  -0.000  -0.000
 -0.002   0.002   0.000  -0.266  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.4481: real time     58.6713
    FORNL :  cpu time      0.1579: real time      0.1588
    FORCOR:  cpu time      1.1380: real time      1.1406
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.950E-07 0.170E-06 0.120E+03   -.909E-13 -.549E-13 -.119E+03   -.180E-06 -.210E-06 -.105E+01
   -.981E-06 -.354E-07 -.882E-01   0.138E-12 0.811E-13 0.788E-01   0.920E-06 -.250E-07 0.276E-01
   0.668E-06 -.441E-06 -.120E+03   -.447E-13 -.268E-13 0.119E+03   -.665E-06 0.420E-06 0.102E+01
 -----------------------------------------------------------------------------------------------
   0.111E-05 0.452E-06 0.658E-03   0.258E-14 -.536E-15 0.000E+00   0.750E-07 0.185E-06 -.120E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000     -0.114044
      2.85746      1.64976      2.33310         0.000000      0.000000      0.017725
      0.00000      0.00000      4.67206         0.000000      0.000000      0.096318
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14795930 eV

  energy  without entropy=       -8.14640339  energy(sigma->0) =       -8.14744066
 
 d Force = 0.6354166E-03[ 0.563E-03, 0.708E-03]  d Energy = 0.6535558E-03-0.181E-04
 d Force = 0.6978400E+00[ 0.697E+00, 0.698E+00]  d Ewald  = 0.6978401E+00-0.922E-07


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


    POTLOK:  cpu time      1.1393: real time      1.1418


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.463E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2273
 eigenvalue spectrum of G is  3.2273


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


    WAVPRE:  cpu time      0.0032: real time      0.0629
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0267: real time      0.0268
    POTLOK:  cpu time      1.1393: real time      1.1417
    EDDIAG:  cpu time    102.4331: real time    102.8313
    CHARGE:  cpu time      0.0804: real time      0.0808
 writing wavefunctions
     LOOP+:  cpu time   1097.0630: real time   1101.5024


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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7849: real time      0.7863
    TRIAL :  cpu time    102.0038: real time    102.4002
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0815: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time    103.2295: real time    103.6303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3066853E-02  (-0.2369438E-02)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0031204 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.89835502
  -exchange      EXHF   =        19.66699963
  -V(xc)+E(xc)   XCENC  =       -50.25422033
  PAW double counting   =     63141.09825911   -63080.52634029
  entropy T*S    EENTRO =        -0.00149203
  eigenvalues    EBANDS =       -32.04181126
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14488566 eV

  energy without entropy =       -8.14339363  energy(sigma->0) =       -8.14438832
  exchange ACFDT corr.  =        -0.00130976  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3554: real time      0.3564
    SETDIJ:  cpu time      0.7850: real time      0.7864
    TRIAL :  cpu time    102.3772: real time    102.7728
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0813: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    103.6015: real time    104.0000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1828347E-02  (-0.1650106E-02)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031246 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.63791450
  -exchange      EXHF   =        19.66428689
  -V(xc)+E(xc)   XCENC  =       -50.25512940
  PAW double counting   =     63121.69773488   -63061.12574945
  entropy T*S    EENTRO =        -0.00146227
  eigenvalues    EBANDS =       -32.30054884
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14671401 eV

  energy without entropy =       -8.14525174  energy(sigma->0) =       -8.14622659
  exchange ACFDT corr.  =        -0.00129711  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3541: real time      0.3551
    SETDIJ:  cpu time      0.7840: real time      0.7854
    TRIAL :  cpu time    102.1142: real time    102.5112
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0802: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time    103.3351: real time    103.7349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177786E-02  (-0.8813614E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031303 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.37168516
  -exchange      EXHF   =        19.66133603
  -V(xc)+E(xc)   XCENC  =       -50.25612023
  PAW double counting   =     63104.58126409   -63044.00926738
  entropy T*S    EENTRO =        -0.00143821
  eigenvalues    EBANDS =       -32.56405532
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14789179 eV

  energy without entropy =       -8.14645359  energy(sigma->0) =       -8.14741239
  exchange ACFDT corr.  =        -0.00128176  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3555: real time      0.3565
    SETDIJ:  cpu time      0.7839: real time      0.7854
    TRIAL :  cpu time    101.8004: real time    102.1942
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0809: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time    103.0232: real time    103.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6233442E-03  (-0.4451077E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031374 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.24024767
  -exchange      EXHF   =        19.65957064
  -V(xc)+E(xc)   XCENC  =       -50.25673990
  PAW double counting   =     63097.48475618   -63036.91281472
  entropy T*S    EENTRO =        -0.00142347
  eigenvalues    EBANDS =       -32.69369991
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14851514 eV

  energy without entropy =       -8.14709166  energy(sigma->0) =       -8.14804065
  exchange ACFDT corr.  =        -0.00126986  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7841: real time      0.7855
    TRIAL :  cpu time    101.7541: real time    102.1460
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0805: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    102.9763: real time    103.3709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3123325E-03  (-0.2492319E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031442 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.24445926
  -exchange      EXHF   =        19.65913924
  -V(xc)+E(xc)   XCENC  =       -50.25693046
  PAW double counting   =     63100.32135042   -63039.74948159
  entropy T*S    EENTRO =        -0.00141638
  eigenvalues    EBANDS =       -32.68912079
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14882747 eV

  energy without entropy =       -8.14741109  energy(sigma->0) =       -8.14835534
  exchange ACFDT corr.  =        -0.00126312  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7834: real time      0.7849
    TRIAL :  cpu time    101.6986: real time    102.0876
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0807: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time    102.9202: real time    103.3122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841166E-03  (-0.1333682E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031480 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.31111065
  -exchange      EXHF   =        19.65950270
  -V(xc)+E(xc)   XCENC  =       -50.25684752
  PAW double counting   =     63109.85744540   -63049.28565307
  entropy T*S    EENTRO =        -0.00141298
  eigenvalues    EBANDS =       -32.62303051
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14901159 eV

  energy without entropy =       -8.14759860  energy(sigma->0) =       -8.14854059
  exchange ACFDT corr.  =        -0.00126035  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7855: real time      0.7868
    TRIAL :  cpu time    102.5783: real time    102.9766
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0806: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time    103.8015: real time    104.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9265411E-04  (-0.5898251E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031488 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.37137831
  -exchange      EXHF   =        19.66004594
  -V(xc)+E(xc)   XCENC  =       -50.25668061
  PAW double counting   =     63123.34949131   -63062.77775738
  entropy T*S    EENTRO =        -0.00141001
  eigenvalues    EBANDS =       -32.56351065
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14910424 eV

  energy without entropy =       -8.14769424  energy(sigma->0) =       -8.14863424
  exchange ACFDT corr.  =        -0.00125931  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7862: real time      0.7876
    TRIAL :  cpu time    102.6257: real time    103.0191
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0809: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time    103.8504: real time    104.2465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4452165E-04  (-0.3989921E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031475 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.39801564
  -exchange      EXHF   =        19.66041330
  -V(xc)+E(xc)   XCENC  =       -50.25655739
  PAW double counting   =     63137.17080191   -63076.59910540
  entropy T*S    EENTRO =        -0.00140610
  eigenvalues    EBANDS =       -32.53737398
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14914876 eV

  energy without entropy =       -8.14774266  energy(sigma->0) =       -8.14868006
  exchange ACFDT corr.  =        -0.00125826  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7846: real time      0.7860
    TRIAL :  cpu time    102.8308: real time    103.2276
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0809: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time    104.0536: real time    104.4532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186423E-04  (-0.2348608E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031449 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.39614965
  -exchange      EXHF   =        19.66052745
  -V(xc)+E(xc)   XCENC  =       -50.25651602
  PAW double counting   =     63149.60429026   -63089.03257755
  entropy T*S    EENTRO =        -0.00140138
  eigenvalues    EBANDS =       -32.53944744
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14918063 eV

  energy without entropy =       -8.14777924  energy(sigma->0) =       -8.14871350
  exchange ACFDT corr.  =        -0.00125659  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3558
    SETDIJ:  cpu time      0.7831: real time      0.7845
    TRIAL :  cpu time    101.8153: real time    102.2076
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0808: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    103.0366: real time    103.4317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1797394E-04  (-0.1224690E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031416 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.38263385
  -exchange      EXHF   =        19.66047630
  -V(xc)+E(xc)   XCENC  =       -50.25653250
  PAW double counting   =     63160.24618252   -63099.67447092
  entropy T*S    EENTRO =        -0.00139646
  eigenvalues    EBANDS =       -32.55291722
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14919860 eV

  energy without entropy =       -8.14780214  energy(sigma->0) =       -8.14873311
  exchange ACFDT corr.  =        -0.00125444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7855: real time      0.7869
    TRIAL :  cpu time    102.0700: real time    102.4596
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    101.8769: real time    102.2735
    CHARGE:  cpu time      0.0807: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time    205.1708: real time    205.9597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9556891E-05  (-0.6607133E-05)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0031380 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.58620222
  -Hartree energ DENC   =      -325.37102010
  -exchange      EXHF   =        19.66030188
  -V(xc)+E(xc)   XCENC  =       -50.25656752
  PAW double counting   =     63169.90806551   -63109.33635056
  entropy T*S    EENTRO =        -0.00139183
  eigenvalues    EBANDS =       -32.56441514
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14920816 eV

  energy without entropy =       -8.14781632  energy(sigma->0) =       -8.14874421
  exchange ACFDT corr.  =        -0.00125218  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0171


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2498       2 -71.1186       3 -71.2634
 
 
 
 E-fermi :   1.8143     XC(G=0):  -4.3961     alpha+bet : -7.1006

 Fermi energy:         1.8143067213

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8272      1.00000
      2      -9.7774      1.00000
      3      -6.5173      1.00000
      4      -2.3585      1.00000
      5       2.3862     -0.00020
      6       4.8845     -0.00000
      7       5.2378     -0.00000
      8       9.1258      0.00000
      9       9.4240      0.00000
     10      14.9615      0.00000
     11      14.9621      0.00000
     12      15.0858      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5790      1.00000
      2      -9.5279      1.00000
      3      -6.2650      1.00000
      4      -2.1118      1.00000
      5       2.5978     -0.00000
      6       5.0880     -0.00000
      7       5.4398     -0.00000
      8       9.2919      0.00000
      9       9.6101      0.00000
     10      11.7844      0.00000
     11      13.1562      0.00000
     12      13.2572      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5790      1.00000
      2      -9.5279      1.00000
      3      -6.2650      1.00000
      4      -2.1118      1.00000
      5       2.5978     -0.00000
      6       5.0880     -0.00000
      7       5.4398     -0.00000
      8       9.2919      0.00000
      9       9.6101      0.00000
     10      11.7844      0.00000
     11      13.1562      0.00000
     12      13.2572      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5790      1.00000
      2      -9.5279      1.00000
      3      -6.2650      1.00000
      4      -2.1118      1.00000
      5       2.5978     -0.00000
      6       5.0880     -0.00000
      7       5.4398     -0.00000
      8       9.2919      0.00000
      9       9.6101      0.00000
     10      11.7844      0.00000
     11      13.1562      0.00000
     12      13.2572      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8340      1.00000
      2      -8.7782      1.00000
      3      -5.5068      1.00000
      4      -1.3684      1.00000
      5       3.2222     -0.00000
      6       5.6747     -0.00000
      7       6.0331     -0.00000
      8       7.9005      0.00000
      9       9.5120      0.00000
     10       9.9347      0.00000
     11      10.3297      0.00000
     12      11.6283      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8340      1.00000
      2      -8.7782      1.00000
      3      -5.5068      1.00000
      4      -1.3684      1.00000
      5       3.2222     -0.00000
      6       5.6747     -0.00000
      7       6.0331     -0.00000
      8       7.9005      0.00000
      9       9.5120      0.00000
     10       9.9347      0.00000
     11      10.3297      0.00000
     12      11.6283      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8340      1.00000
      2      -8.7782      1.00000
      3      -5.5068      1.00000
      4      -1.3684      1.00000
      5       3.2222     -0.00000
      6       5.6747     -0.00000
      7       6.0331     -0.00000
      8       7.9005      0.00000
      9       9.5120      0.00000
     10       9.9347      0.00000
     11      10.3297      0.00000
     12      11.6283      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5906      1.00000
      2      -7.5257      1.00000
      3      -4.2420      1.00000
      4      -0.1400      1.00000
      5       3.7515     -0.00000
      6       4.5885     -0.00000
      7       6.0021     -0.00000
      8       6.7852     -0.00000
      9       7.0991     -0.00000
     10       8.7829      0.00000
     11      10.4659      0.00000
     12      10.7985      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5906      1.00000
      2      -7.5257      1.00000
      3      -4.2420      1.00000
      4      -0.1400      1.00000
      5       3.7515     -0.00000
      6       4.5885     -0.00000
      7       6.0021     -0.00000
      8       6.7852     -0.00000
      9       7.0991     -0.00000
     10       8.7829      0.00000
     11      10.4659      0.00000
     12      10.7985      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5906      1.00000
      2      -7.5257      1.00000
      3      -4.2420      1.00000
      4      -0.1400      1.00000
      5       3.7515     -0.00000
      6       4.5885     -0.00000
      7       6.0021     -0.00000
      8       6.7852     -0.00000
      9       7.0991     -0.00000
     10       8.7829      0.00000
     11      10.4659      0.00000
     12      10.7985      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8449      1.00000
      2      -5.7688      1.00000
      3      -2.5005      1.00000
      4       0.3327      1.00000
      5       1.7288      0.82436
      6       2.5685     -0.00000
      7       5.5883     -0.00000
      8       5.8473     -0.00000
      9       8.1976      0.00000
     10       8.4658      0.00000
     11       9.1484      0.00000
     12       9.6827      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8449      1.00000
      2      -5.7688      1.00000
      3      -2.5005      1.00000
      4       0.3327      1.00000
      5       1.7288      0.82436
      6       2.5685     -0.00000
      7       5.5883     -0.00000
      8       5.8473     -0.00000
      9       8.1976      0.00000
     10       8.4658      0.00000
     11       9.1484      0.00000
     12       9.6827      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8449      1.00000
      2      -5.7688      1.00000
      3      -2.5005      1.00000
      4       0.3327      1.00000
      5       1.7288      0.82436
      6       2.5685     -0.00000
      7       5.5883     -0.00000
      8       5.8473     -0.00000
      9       8.1976      0.00000
     10       8.4658      0.00000
     11       9.1484      0.00000
     12       9.6827      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5928      1.00000
      2      -3.5364      1.00000
      3      -2.8582      1.00000
      4      -0.8668      1.00000
      5       0.1073      1.00000
      6       2.5843     -0.00000
      7       3.8567     -0.00000
      8       6.2272     -0.00000
      9       7.7849      0.00000
     10       9.2887      0.00000
     11       9.6131      0.00000
     12      10.9507      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5928      1.00000
      2      -3.5364      1.00000
      3      -2.8582      1.00000
      4      -0.8668      1.00000
      5       0.1073      1.00000
      6       2.5843     -0.00000
      7       3.8567     -0.00000
      8       6.2272     -0.00000
      9       7.7849      0.00000
     10       9.2887      0.00000
     11       9.6130      0.00000
     12      10.9507      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5928      1.00000
      2      -3.5364      1.00000
      3      -2.8582      1.00000
      4      -0.8668      1.00000
      5       0.1073      1.00000
      6       2.5843     -0.00000
      7       3.8567     -0.00000
      8       6.2272     -0.00000
      9       7.7849      0.00000
     10       9.2887      0.00000
     11       9.6131      0.00000
     12      10.9507      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0824      1.00000
      2      -9.0282      1.00000
      3      -5.7597      1.00000
      4      -1.6162      1.00000
      5       3.0171     -0.00000
      6       5.4884     -0.00000
      7       5.8402     -0.00000
      8       9.3769      0.00000
      9       9.7593      0.00000
     10      10.2572      0.00000
     11      10.2632      0.00000
     12      11.3651      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0824      1.00000
      2      -9.0282      1.00000
      3      -5.7597      1.00000
      4      -1.6162      1.00000
      5       3.0171     -0.00000
      6       5.4884     -0.00000
      7       5.8402     -0.00000
      8       9.3769      0.00000
      9       9.7593      0.00000
     10      10.2572      0.00000
     11      10.2632      0.00000
     12      11.3651      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0824      1.00000
      2      -9.0282      1.00000
      3      -5.7597      1.00000
      4      -1.6162      1.00000
      5       3.0171     -0.00000
      6       5.4884     -0.00000
      7       5.8402     -0.00000
      8       9.3769      0.00000
      9       9.7593      0.00000
     10      10.2572      0.00000
     11      10.2632      0.00000
     12      11.3651      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1018      1.00000
      2      -4.0883      1.00000
      3      -2.3375      1.00000
      4      -1.6488      1.00000
      5       1.2154      1.00010
      6       1.5920      1.03284
      7       5.1094     -0.00000
      8       5.1890     -0.00000
      9       6.5176     -0.00000
     10       8.2673      0.00000
     11       9.0385      0.00000
     12       9.4078      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1018      1.00000
      2      -4.0883      1.00000
      3      -2.3375      1.00000
      4      -1.6488      1.00000
      5       1.2154      1.00010
      6       1.5920      1.03284
      7       5.1094     -0.00000
      8       5.1890     -0.00000
      9       6.5176     -0.00000
     10       8.2673      0.00000
     11       9.0385      0.00000
     12       9.4079      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1018      1.00000
      2      -4.0883      1.00000
      3      -2.3375      1.00000
      4      -1.6488      1.00000
      5       1.2154      1.00010
      6       1.5920      1.03284
      7       5.1094     -0.00000
      8       5.1890     -0.00000
      9       6.5176     -0.00000
     10       8.2673      0.00000
     11       9.0385      0.00000
     12       9.4078      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8431      1.00000
      2      -6.7711      1.00000
      3      -3.4832      1.00000
      4       0.5896      1.00000
      5       4.2996     -0.00000
      6       4.6409     -0.00000
      7       5.4199     -0.00000
      8       6.2738     -0.00000
      9       7.0558     -0.00000
     10       7.4268      0.00000
     11       7.7398      0.00000
     12       9.6735      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8431      1.00000
      2      -6.7711      1.00000
      3      -3.4832      1.00000
      4       0.5896      1.00000
      5       4.2996     -0.00000
      6       4.6409     -0.00000
      7       5.4199     -0.00000
      8       6.2738     -0.00000
      9       7.0558     -0.00000
     10       7.4268      0.00000
     11       7.7398      0.00000
     12       9.6748      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8431      1.00000
      2      -6.7711      1.00000
      3      -3.4832      1.00000
      4       0.5896      1.00000
      5       4.2996     -0.00000
      6       4.6409     -0.00000
      7       5.4199     -0.00000
      8       6.2738     -0.00000
      9       7.0558     -0.00000
     10       7.4268      0.00000
     11       7.7398      0.00000
     12       9.6747      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0908      1.00000
      2      -3.0079      1.00000
      3      -0.1916      1.00000
      4       0.2828      1.00000
      5       0.8829      1.00000
      6       2.1273     -0.02454
      7       3.0246     -0.00000
      8       4.3384     -0.00000
      9       5.6301     -0.00000
     10       5.9389     -0.00000
     11       7.9982      0.00000
     12       9.0842      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0908      1.00000
      2      -3.0079      1.00000
      3      -0.1916      1.00000
      4       0.2828      1.00000
      5       0.8829      1.00000
      6       2.1273     -0.02454
      7       3.0246     -0.00000
      8       4.3384     -0.00000
      9       5.6301     -0.00000
     10       5.9389     -0.00000
     11       7.9982      0.00000
     12       9.0842      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0908      1.00000
      2      -3.0079      1.00000
      3      -0.1916      1.00000
      4       0.2828      1.00000
      5       0.8829      1.00000
      6       2.1273     -0.02454
      7       3.0246     -0.00000
      8       4.3384     -0.00000
      9       5.6301     -0.00000
     10       5.9389     -0.00000
     11       7.9982      0.00000
     12       9.0842      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6204      1.00000
      2      -2.5797      1.00000
      3      -0.8944      1.00000
      4      -0.1798      1.00000
      5       0.0877      1.00000
      6       1.8760      0.25114
      7       3.2360     -0.00000
      8       3.2434     -0.00000
      9       5.5125     -0.00000
     10       6.5587     -0.00000
     11       6.5984     -0.00000
     12       8.7190      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6204      1.00000
      2      -2.5797      1.00000
      3      -0.8944      1.00000
      4      -0.1798      1.00000
      5       0.0877      1.00000
      6       1.8760      0.25114
      7       3.2360     -0.00000
      8       3.2434     -0.00000
      9       5.5125     -0.00000
     10       6.5587     -0.00000
     11       6.5984     -0.00000
     12       8.7190      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6204      1.00000
      2      -2.5797      1.00000
      3      -0.8944      1.00000
      4      -0.1798      1.00000
      5       0.0877      1.00000
      6       1.8760      0.25114
      7       3.2360     -0.00000
      8       3.2434     -0.00000
      9       5.5125     -0.00000
     10       6.5587     -0.00000
     11       6.5984     -0.00000
     12       8.7190      0.00000
 Fermi energy:         1.8143067213

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8272      1.00000
      2      -9.7774      1.00000
      3      -6.5173      1.00000
      4      -2.3585      1.00000
      5       2.3862     -0.00020
      6       4.8845     -0.00000
      7       5.2378     -0.00000
      8       9.1258      0.00000
      9       9.4240      0.00000
     10      14.9615      0.00000
     11      14.9629      0.00000
     12      15.0858      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5790      1.00000
      2      -9.5279      1.00000
      3      -6.2650      1.00000
      4      -2.1118      1.00000
      5       2.5978     -0.00000
      6       5.0880     -0.00000
      7       5.4398     -0.00000
      8       9.2919      0.00000
      9       9.6101      0.00000
     10      11.7844      0.00000
     11      13.1562      0.00000
     12      13.2572      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5790      1.00000
      2      -9.5279      1.00000
      3      -6.2650      1.00000
      4      -2.1118      1.00000
      5       2.5978     -0.00000
      6       5.0880     -0.00000
      7       5.4398     -0.00000
      8       9.2919      0.00000
      9       9.6101      0.00000
     10      11.7844      0.00000
     11      13.1562      0.00000
     12      13.2572      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5790      1.00000
      2      -9.5279      1.00000
      3      -6.2650      1.00000
      4      -2.1118      1.00000
      5       2.5978     -0.00000
      6       5.0880     -0.00000
      7       5.4398     -0.00000
      8       9.2919      0.00000
      9       9.6101      0.00000
     10      11.7844      0.00000
     11      13.1562      0.00000
     12      13.2572      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8340      1.00000
      2      -8.7782      1.00000
      3      -5.5068      1.00000
      4      -1.3684      1.00000
      5       3.2222     -0.00000
      6       5.6747     -0.00000
      7       6.0331     -0.00000
      8       7.9005      0.00000
      9       9.5120      0.00000
     10       9.9347      0.00000
     11      10.3297      0.00000
     12      11.6283      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8340      1.00000
      2      -8.7782      1.00000
      3      -5.5068      1.00000
      4      -1.3684      1.00000
      5       3.2222     -0.00000
      6       5.6747     -0.00000
      7       6.0331     -0.00000
      8       7.9005      0.00000
      9       9.5120      0.00000
     10       9.9347      0.00000
     11      10.3297      0.00000
     12      11.6283      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8340      1.00000
      2      -8.7782      1.00000
      3      -5.5068      1.00000
      4      -1.3684      1.00000
      5       3.2222     -0.00000
      6       5.6747     -0.00000
      7       6.0331     -0.00000
      8       7.9005      0.00000
      9       9.5120      0.00000
     10       9.9347      0.00000
     11      10.3297      0.00000
     12      11.6283      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5906      1.00000
      2      -7.5257      1.00000
      3      -4.2420      1.00000
      4      -0.1400      1.00000
      5       3.7515     -0.00000
      6       4.5885     -0.00000
      7       6.0021     -0.00000
      8       6.7852     -0.00000
      9       7.0991     -0.00000
     10       8.7829      0.00000
     11      10.4659      0.00000
     12      10.7985      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5906      1.00000
      2      -7.5257      1.00000
      3      -4.2420      1.00000
      4      -0.1400      1.00000
      5       3.7515     -0.00000
      6       4.5885     -0.00000
      7       6.0021     -0.00000
      8       6.7852     -0.00000
      9       7.0991     -0.00000
     10       8.7829      0.00000
     11      10.4659      0.00000
     12      10.7985      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5906      1.00000
      2      -7.5257      1.00000
      3      -4.2420      1.00000
      4      -0.1400      1.00000
      5       3.7515     -0.00000
      6       4.5885     -0.00000
      7       6.0021     -0.00000
      8       6.7852     -0.00000
      9       7.0991     -0.00000
     10       8.7829      0.00000
     11      10.4659      0.00000
     12      10.7985      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8449      1.00000
      2      -5.7688      1.00000
      3      -2.5005      1.00000
      4       0.3327      1.00000
      5       1.7288      0.82436
      6       2.5685     -0.00000
      7       5.5883     -0.00000
      8       5.8473     -0.00000
      9       8.1976      0.00000
     10       8.4658      0.00000
     11       9.1484      0.00000
     12       9.6827      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8449      1.00000
      2      -5.7688      1.00000
      3      -2.5005      1.00000
      4       0.3327      1.00000
      5       1.7288      0.82436
      6       2.5685     -0.00000
      7       5.5883     -0.00000
      8       5.8473     -0.00000
      9       8.1976      0.00000
     10       8.4658      0.00000
     11       9.1484      0.00000
     12       9.6827      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8449      1.00000
      2      -5.7688      1.00000
      3      -2.5005      1.00000
      4       0.3327      1.00000
      5       1.7288      0.82436
      6       2.5685     -0.00000
      7       5.5883     -0.00000
      8       5.8473     -0.00000
      9       8.1976      0.00000
     10       8.4658      0.00000
     11       9.1484      0.00000
     12       9.6827      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5928      1.00000
      2      -3.5364      1.00000
      3      -2.8582      1.00000
      4      -0.8668      1.00000
      5       0.1073      1.00000
      6       2.5843     -0.00000
      7       3.8567     -0.00000
      8       6.2272     -0.00000
      9       7.7849      0.00000
     10       9.2887      0.00000
     11       9.6131      0.00000
     12      10.9507      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5928      1.00000
      2      -3.5364      1.00000
      3      -2.8582      1.00000
      4      -0.8668      1.00000
      5       0.1073      1.00000
      6       2.5843     -0.00000
      7       3.8567     -0.00000
      8       6.2272     -0.00000
      9       7.7849      0.00000
     10       9.2887      0.00000
     11       9.6130      0.00000
     12      10.9507      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5928      1.00000
      2      -3.5364      1.00000
      3      -2.8582      1.00000
      4      -0.8668      1.00000
      5       0.1073      1.00000
      6       2.5843     -0.00000
      7       3.8567     -0.00000
      8       6.2272     -0.00000
      9       7.7849      0.00000
     10       9.2887      0.00000
     11       9.6131      0.00000
     12      10.9507      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0824      1.00000
      2      -9.0282      1.00000
      3      -5.7597      1.00000
      4      -1.6162      1.00000
      5       3.0171     -0.00000
      6       5.4884     -0.00000
      7       5.8402     -0.00000
      8       9.3769      0.00000
      9       9.7593      0.00000
     10      10.2572      0.00000
     11      10.2632      0.00000
     12      11.3651      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0824      1.00000
      2      -9.0282      1.00000
      3      -5.7597      1.00000
      4      -1.6162      1.00000
      5       3.0171     -0.00000
      6       5.4884     -0.00000
      7       5.8402     -0.00000
      8       9.3769      0.00000
      9       9.7593      0.00000
     10      10.2572      0.00000
     11      10.2632      0.00000
     12      11.3651      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0824      1.00000
      2      -9.0282      1.00000
      3      -5.7597      1.00000
      4      -1.6162      1.00000
      5       3.0171     -0.00000
      6       5.4884     -0.00000
      7       5.8402     -0.00000
      8       9.3769      0.00000
      9       9.7593      0.00000
     10      10.2572      0.00000
     11      10.2632      0.00000
     12      11.3651      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0883      1.00000
      2      -8.0269      1.00000
      3      -4.7472      1.00000
      4      -0.6248      1.00000
      5       3.8125     -0.00000
      6       5.8780     -0.00000
      7       6.4647     -0.00000
      8       6.7946     -0.00000
      9       7.8978      0.00000
     10       8.4782      0.00000
     11      10.1233      0.00000
     12      10.2391      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5938      1.00000
      2      -6.5209      1.00000
      3      -3.2348      1.00000
      4       0.7790      1.00000
      5       2.4467     -0.00003
      6       4.3305     -0.00000
      7       5.2656     -0.00000
      8       7.0378     -0.00000
      9       7.2828      0.00000
     10       7.8576      0.00000
     11       8.1231      0.00000
     12       9.2707      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5942      1.00000
      2      -4.5145      1.00000
      3      -1.5215      1.00000
      4      -0.8026      1.00000
      5       1.1137      1.00000
      6       2.8713     -0.00000
      7       4.2406     -0.00000
      8       6.4563     -0.00000
      9       6.9705     -0.00000
     10       8.0657      0.00000
     11       8.6414      0.00000
     12       9.3559      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1018      1.00000
      2      -4.0883      1.00000
      3      -2.3375      1.00000
      4      -1.6488      1.00000
      5       1.2154      1.00010
      6       1.5920      1.03284
      7       5.1094     -0.00000
      8       5.1890     -0.00000
      9       6.5176     -0.00000
     10       8.2673      0.00000
     11       9.0385      0.00000
     12       9.4078      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1018      1.00000
      2      -4.0883      1.00000
      3      -2.3375      1.00000
      4      -1.6488      1.00000
      5       1.2154      1.00010
      6       1.5920      1.03284
      7       5.1094     -0.00000
      8       5.1890     -0.00000
      9       6.5176     -0.00000
     10       8.2673      0.00000
     11       9.0385      0.00000
     12       9.4079      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1018      1.00000
      2      -4.0883      1.00000
      3      -2.3375      1.00000
      4      -1.6488      1.00000
      5       1.2154      1.00010
      6       1.5920      1.03284
      7       5.1094     -0.00000
      8       5.1890     -0.00000
      9       6.5176     -0.00000
     10       8.2673      0.00000
     11       9.0385      0.00000
     12       9.4078      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8431      1.00000
      2      -6.7711      1.00000
      3      -3.4832      1.00000
      4       0.5896      1.00000
      5       4.2996     -0.00000
      6       4.6409     -0.00000
      7       5.4199     -0.00000
      8       6.2738     -0.00000
      9       7.0558     -0.00000
     10       7.4268      0.00000
     11       7.7398      0.00000
     12       9.6748      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8431      1.00000
      2      -6.7711      1.00000
      3      -3.4832      1.00000
      4       0.5896      1.00000
      5       4.2996     -0.00000
      6       4.6409     -0.00000
      7       5.4199     -0.00000
      8       6.2738     -0.00000
      9       7.0558     -0.00000
     10       7.4268      0.00000
     11       7.7398      0.00000
     12       9.6748      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8431      1.00000
      2      -6.7711      1.00000
      3      -3.4832      1.00000
      4       0.5896      1.00000
      5       4.2996     -0.00000
      6       4.6409     -0.00000
      7       5.4199     -0.00000
      8       6.2738     -0.00000
      9       7.0558     -0.00000
     10       7.4268      0.00000
     11       7.7398      0.00000
     12       9.6748      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0946      1.00000
      2      -5.0102      1.00000
      3      -1.7553      1.00000
      4       1.0502      1.00000
      5       2.3790     -0.00024
      6       3.2306     -0.00000
      7       3.8014     -0.00000
      8       5.5872     -0.00000
      9       6.4861     -0.00000
     10       6.7262     -0.00000
     11       8.5379      0.00000
     12       9.0508      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8414      1.00000
      2      -2.7801      1.00000
      3      -2.1194      1.00000
      4      -0.1300      1.00000
      5       0.8076      1.00000
      6       2.8217     -0.00000
      7       3.7474     -0.00000
      8       4.5890     -0.00000
      9       5.4746     -0.00000
     10       6.9177     -0.00000
     11       8.3151      0.00000
     12       8.5843      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0908      1.00000
      2      -3.0079      1.00000
      3      -0.1916      1.00000
      4       0.2828      1.00000
      5       0.8829      1.00000
      6       2.1273     -0.02454
      7       3.0246     -0.00000
      8       4.3384     -0.00000
      9       5.6301     -0.00000
     10       5.9389     -0.00000
     11       7.9982      0.00000
     12       9.0842      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0908      1.00000
      2      -3.0079      1.00000
      3      -0.1916      1.00000
      4       0.2828      1.00000
      5       0.8829      1.00000
      6       2.1273     -0.02454
      7       3.0246     -0.00000
      8       4.3384     -0.00000
      9       5.6301     -0.00000
     10       5.9389     -0.00000
     11       7.9982      0.00000
     12       9.0842      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0908      1.00000
      2      -3.0079      1.00000
      3      -0.1916      1.00000
      4       0.2828      1.00000
      5       0.8829      1.00000
      6       2.1273     -0.02454
      7       3.0246     -0.00000
      8       4.3384     -0.00000
      9       5.6301     -0.00000
     10       5.9389     -0.00000
     11       7.9982      0.00000
     12       9.0842      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.6204      1.00000
      2      -2.5797      1.00000
      3      -0.8944      1.00000
      4      -0.1798      1.00000
      5       0.0877      1.00000
      6       1.8760      0.25114
      7       3.2360     -0.00000
      8       3.2434     -0.00000
      9       5.5125     -0.00000
     10       6.5587     -0.00000
     11       6.5984     -0.00000
     12       8.7190      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6204      1.00000
      2      -2.5797      1.00000
      3      -0.8944      1.00000
      4      -0.1798      1.00000
      5       0.0877      1.00000
      6       1.8760      0.25114
      7       3.2360     -0.00000
      8       3.2434     -0.00000
      9       5.5125     -0.00000
     10       6.5587     -0.00000
     11       6.5984     -0.00000
     12       8.7190      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6204      1.00000
      2      -2.5797      1.00000
      3      -0.8944      1.00000
      4      -0.1798      1.00000
      5       0.0877      1.00000
      6       1.8760      0.25114
      7       3.2360     -0.00000
      8       3.2434     -0.00000
      9       5.5125     -0.00000
     10       6.5587     -0.00000
     11       6.5984     -0.00000
     12       8.7190      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
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.643  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.006  -0.009   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.643  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.006  -0.009   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
117.359 -62.675   0.000  -0.229   0.000  -0.000   0.000  -0.000
-62.675  33.472  -0.000   0.113   0.000   0.000   0.001  -0.000
  0.000  -0.000   2.069   0.000  -0.000  -0.321  -0.000   0.000
 -0.229   0.113   0.000   1.727   0.000  -0.000  -0.265  -0.000
  0.000   0.000  -0.000   0.000   2.069   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050  -0.000  -0.000
  0.000   0.001  -0.000  -0.265  -0.000  -0.000   0.041   0.000
 -0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.3125: real time     58.5333
    FORNL :  cpu time      0.1542: real time      0.1551
    FORCOR:  cpu time      1.1388: real time      1.1412
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.227E-06 0.124E-06 0.120E+03   -.904E-13 -.507E-13 -.119E+03   -.136E-06 -.542E-07 -.104E+01
   -.255E-06 0.985E-07 -.240E+00   0.134E-12 0.736E-13 0.207E+00   0.328E-06 -.722E-07 0.749E-01
   -.254E-06 -.416E-07 -.120E+03   -.409E-13 -.234E-13 0.119E+03   0.482E-06 0.157E-06 0.945E+00
 -----------------------------------------------------------------------------------------------
   -.189E-05 -.732E-06 0.144E-01   0.258E-14 -.536E-15 0.000E+00   0.674E-06 0.308E-07 -.166E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.096934
      2.85746      1.64976      2.33586         0.000001      0.000001      0.041121
      0.00000      0.00000      4.68705        -0.000000     -0.000000      0.055813
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.002929


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14920816 eV

  energy  without entropy=       -8.14781632  energy(sigma->0) =       -8.14874421
 
 d Force = 0.1221877E-02[ 0.950E-03, 0.149E-02]  d Energy = 0.1248861E-02-0.270E-04
 d Force = 0.1786743E+01[ 0.178E+01, 0.179E+01]  d Ewald  = 0.1786744E+01-0.838E-06


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


    POTLOK:  cpu time      1.1372: real time      1.1396


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.232E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.1427
 eigenvalue spectrum of G is  5.1427


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


    WAVPRE:  cpu time      0.0033: real time      0.0438
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0270: real time      0.0271
    POTLOK:  cpu time      1.1370: real time      1.1394
    EDDIAG:  cpu time    102.3798: real time    102.7717
    CHARGE:  cpu time      0.0802: real time      0.0806
 writing wavefunctions
     LOOP+:  cpu time   1403.7548: real time   1409.2834


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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7834: real time      0.7848
    TRIAL :  cpu time    102.7819: real time    103.1774
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0810: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time    104.0067: real time    104.4058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1593484E-02  (-0.1132706E-02)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0032405 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.61897046
  -exchange      EXHF   =        19.65300879
  -V(xc)+E(xc)   XCENC  =       -50.25906517
  PAW double counting   =     63098.45286772   -63037.88031323
  entropy T*S    EENTRO =        -0.00135841
  eigenvalues    EBANDS =       -32.06545093
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14760512 eV

  energy without entropy =       -8.14624671  energy(sigma->0) =       -8.14715231
  exchange ACFDT corr.  =        -0.00123647  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7846: real time      0.7860
    TRIAL :  cpu time    102.6162: real time    103.0123
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0808: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time    103.8391: real time    104.2381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8974386E-03  (-0.8566360E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0032389 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.41757014
  -exchange      EXHF   =        19.65093957
  -V(xc)+E(xc)   XCENC  =       -50.25976208
  PAW double counting   =     63091.35362939   -63030.78108110
  entropy T*S    EENTRO =        -0.00133742
  eigenvalues    EBANDS =       -32.26499339
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14850256 eV

  energy without entropy =       -8.14716513  energy(sigma->0) =       -8.14805675
  exchange ACFDT corr.  =        -0.00122754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3551
    SETDIJ:  cpu time      0.7836: real time      0.7850
    TRIAL :  cpu time    102.3452: real time    102.7396
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0807: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time    103.5664: real time    103.9635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6278327E-03  (-0.4663622E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0032382 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.21131221
  -exchange      EXHF   =        19.64868359
  -V(xc)+E(xc)   XCENC  =       -50.26052480
  PAW double counting   =     63088.15425053   -63027.58165429
  entropy T*S    EENTRO =        -0.00132068
  eigenvalues    EBANDS =       -32.46892939
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14913039 eV

  energy without entropy =       -8.14780970  energy(sigma->0) =       -8.14869016
  exchange ACFDT corr.  =        -0.00121677  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7883: real time      0.7897
    TRIAL :  cpu time    102.5019: real time    102.8951
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0810: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time    103.7289: real time    104.1249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3370794E-03  (-0.2405033E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0032389 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.10838175
  -exchange      EXHF   =        19.64731868
  -V(xc)+E(xc)   XCENC  =       -50.26101009
  PAW double counting   =     63092.70224174   -63032.12971869
  entropy T*S    EENTRO =        -0.00131081
  eigenvalues    EBANDS =       -32.57029029
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14946747 eV

  energy without entropy =       -8.14815666  energy(sigma->0) =       -8.14903053
  exchange ACFDT corr.  =        -0.00120853  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7850: real time      0.7864
    TRIAL :  cpu time    103.2861: real time    103.6846
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0808: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    104.5096: real time    104.9108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730951E-03  (-0.1305953E-03)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0032394 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.10930852
  -exchange      EXHF   =        19.64696322
  -V(xc)+E(xc)   XCENC  =       -50.26117333
  PAW double counting   =     63103.92917575   -63043.35668489
  entropy T*S    EENTRO =        -0.00130649
  eigenvalues    EBANDS =       -32.56899559
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14964056 eV

  energy without entropy =       -8.14833408  energy(sigma->0) =       -8.14920507
  exchange ACFDT corr.  =        -0.00120406  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7883: real time      0.7897
    TRIAL :  cpu time    102.3680: real time    102.7590
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0808: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    103.5944: real time    103.9882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9605394E-04  (-0.6665696E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032385 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.15842400
  -exchange      EXHF   =        19.64722169
  -V(xc)+E(xc)   XCENC  =       -50.26112098
  PAW double counting   =     63119.81386538   -63059.24147034
  entropy T*S    EENTRO =        -0.00130477
  eigenvalues    EBANDS =       -32.52019548
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14973662 eV

  energy without entropy =       -8.14843185  energy(sigma->0) =       -8.14930169
  exchange ACFDT corr.  =        -0.00120244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7852: real time      0.7866
    TRIAL :  cpu time    102.2662: real time    102.6625
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0807: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time    103.4895: real time    103.8885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4746240E-04  (-0.3210892E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032359 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.20334148
  -exchange      EXHF   =        19.64762965
  -V(xc)+E(xc)   XCENC  =       -50.26099671
  PAW double counting   =     63136.59443091   -63076.02206641
  entropy T*S    EENTRO =        -0.00130325
  eigenvalues    EBANDS =       -32.47582889
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14978408 eV

  energy without entropy =       -8.14848083  energy(sigma->0) =       -8.14934966
  exchange ACFDT corr.  =        -0.00120203  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3553
    SETDIJ:  cpu time      0.7853: real time      0.7867
    TRIAL :  cpu time    102.4782: real time    102.8736
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0808: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time    103.7011: real time    104.0994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2486427E-04  (-0.2139591E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032324 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.22334620
  -exchange      EXHF   =        19.64791269
  -V(xc)+E(xc)   XCENC  =       -50.26090201
  PAW double counting   =     63152.23447253   -63091.66211814
  entropy T*S    EENTRO =        -0.00130096
  eigenvalues    EBANDS =       -32.45621816
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14980894 eV

  energy without entropy =       -8.14850798  energy(sigma->0) =       -8.14937529
  exchange ACFDT corr.  =        -0.00120157  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3538: real time      0.3549
    SETDIJ:  cpu time      0.7869: real time      0.7883
    TRIAL :  cpu time    102.0357: real time    102.4294
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0806: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time    103.2596: real time    103.6563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1720725E-04  (-0.1245791E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032283 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.22229044
  -exchange      EXHF   =        19.64800800
  -V(xc)+E(xc)   XCENC  =       -50.26086668
  PAW double counting   =     63165.61969930   -63105.04734207
  entropy T*S    EENTRO =        -0.00129801
  eigenvalues    EBANDS =       -32.45742692
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14982615 eV

  energy without entropy =       -8.14852814  energy(sigma->0) =       -8.14939348
  exchange ACFDT corr.  =        -0.00120063  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3559
    SETDIJ:  cpu time      0.7846: real time      0.7860
    TRIAL :  cpu time    102.1666: real time    102.5596
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    101.5720: real time    101.9637
    CHARGE:  cpu time      0.0806: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time    204.9614: real time    205.7488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9670900E-05  (-0.6464602E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0032241 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.34579739
  -Hartree energ DENC   =      -324.21273140
  -exchange      EXHF   =        19.64791171
  -V(xc)+E(xc)   XCENC  =       -50.26087312
  PAW double counting   =     63177.17783680   -63116.60550449
  entropy T*S    EENTRO =        -0.00129483
  eigenvalues    EBANDS =       -32.46693802
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14983582 eV

  energy without entropy =       -8.14854099  energy(sigma->0) =       -8.14940421
  exchange ACFDT corr.  =        -0.00119931  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0089


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2472       2 -71.1109       3 -71.2606
 
 
 
 E-fermi :   1.8178     XC(G=0):  -4.3995     alpha+bet : -7.1006

 Fermi energy:         1.8177914616

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8041      1.00000
      2      -9.7661      1.00000
      3      -6.5231      1.00000
      4      -2.3584      1.00000
      5       2.3736     -0.00030
      6       4.8783     -0.00000
      7       5.2281     -0.00000
      8       9.1169      0.00000
      9       9.4191      0.00000
     10      14.9832      0.00000
     11      14.9838      0.00000
     12      15.1082      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5559      1.00000
      2      -9.5165      1.00000
      3      -6.2709      1.00000
      4      -2.1117      1.00000
      5       2.5852     -0.00000
      6       5.0819     -0.00000
      7       5.4301     -0.00000
      8       9.2838      0.00000
      9       9.6054      0.00000
     10      11.8048      0.00000
     11      13.1783      0.00000
     12      13.2674      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5559      1.00000
      2      -9.5165      1.00000
      3      -6.2709      1.00000
      4      -2.1117      1.00000
      5       2.5852     -0.00000
      6       5.0819     -0.00000
      7       5.4301     -0.00000
      8       9.2838      0.00000
      9       9.6054      0.00000
     10      11.8048      0.00000
     11      13.1783      0.00000
     12      13.2674      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5559      1.00000
      2      -9.5165      1.00000
      3      -6.2709      1.00000
      4      -2.1117      1.00000
      5       2.5852     -0.00000
      6       5.0819     -0.00000
      7       5.4301     -0.00000
      8       9.2838      0.00000
      9       9.6054      0.00000
     10      11.8048      0.00000
     11      13.1783      0.00000
     12      13.2674      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8109      1.00000
      2      -8.7668      1.00000
      3      -5.5127      1.00000
      4      -1.3684      1.00000
      5       3.2102     -0.00000
      6       5.6692     -0.00000
      7       6.0241     -0.00000
      8       7.9206      0.00000
      9       9.5199      0.00000
     10       9.9269      0.00000
     11      10.3271      0.00000
     12      11.6506      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8109      1.00000
      2      -8.7668      1.00000
      3      -5.5127      1.00000
      4      -1.3684      1.00000
      5       3.2102     -0.00000
      6       5.6692     -0.00000
      7       6.0241     -0.00000
      8       7.9206      0.00000
      9       9.5199      0.00000
     10       9.9269      0.00000
     11      10.3271      0.00000
     12      11.6506      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8109      1.00000
      2      -8.7668      1.00000
      3      -5.5127      1.00000
      4      -1.3684      1.00000
      5       3.2102     -0.00000
      6       5.6692     -0.00000
      7       6.0241     -0.00000
      8       7.9206      0.00000
      9       9.5199      0.00000
     10       9.9269      0.00000
     11      10.3271      0.00000
     12      11.6506      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5674      1.00000
      2      -7.5142      1.00000
      3      -4.2480      1.00000
      4      -0.1399      1.00000
      5       3.7629     -0.00000
      6       4.5876     -0.00000
      7       6.0119     -0.00000
      8       6.7796     -0.00000
      9       7.0894     -0.00000
     10       8.7787      0.00000
     11      10.4883      0.00000
     12      10.7966      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5674      1.00000
      2      -7.5142      1.00000
      3      -4.2480      1.00000
      4      -0.1399      1.00000
      5       3.7629     -0.00000
      6       4.5876     -0.00000
      7       6.0119     -0.00000
      8       6.7796     -0.00000
      9       7.0894     -0.00000
     10       8.7787      0.00000
     11      10.4883      0.00000
     12      10.7966      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5674      1.00000
      2      -7.5142      1.00000
      3      -4.2480      1.00000
      4      -0.1399      1.00000
      5       3.7629     -0.00000
      6       4.5876     -0.00000
      7       6.0119     -0.00000
      8       6.7796     -0.00000
      9       7.0894     -0.00000
     10       8.7787      0.00000
     11      10.4883      0.00000
     12      10.7966      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8215      1.00000
      2      -5.7570      1.00000
      3      -2.5056      1.00000
      4       0.3536      1.00000
      5       1.7308      0.83095
      6       2.5789     -0.00000
      7       5.5828     -0.00000
      8       5.8349     -0.00000
      9       8.1924      0.00000
     10       8.4570      0.00000
     11       9.1501      0.00000
     12       9.7052      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8215      1.00000
      2      -5.7570      1.00000
      3      -2.5056      1.00000
      4       0.3536      1.00000
      5       1.7308      0.83095
      6       2.5789     -0.00000
      7       5.5828     -0.00000
      8       5.8349     -0.00000
      9       8.1924      0.00000
     10       8.4570      0.00000
     11       9.1500      0.00000
     12       9.7052      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8215      1.00000
      2      -5.7570      1.00000
      3      -2.5056      1.00000
      4       0.3536      1.00000
      5       1.7308      0.83095
      6       2.5789     -0.00000
      7       5.5828     -0.00000
      8       5.8349     -0.00000
      9       8.1924      0.00000
     10       8.4570      0.00000
     11       9.1501      0.00000
     12       9.7052      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5693      1.00000
      2      -3.5240      1.00000
      3      -2.8350      1.00000
      4      -0.8583      1.00000
      5       0.1041      1.00000
      6       2.5789     -0.00000
      7       3.8556     -0.00000
      8       6.2258     -0.00000
      9       7.7757      0.00000
     10       9.3112      0.00000
     11       9.6132      0.00000
     12      10.9625      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5693      1.00000
      2      -3.5240      1.00000
      3      -2.8350      1.00000
      4      -0.8583      1.00000
      5       0.1041      1.00000
      6       2.5789     -0.00000
      7       3.8556     -0.00000
      8       6.2258     -0.00000
      9       7.7757      0.00000
     10       9.3112      0.00000
     11       9.6132      0.00000
     12      10.9625      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5693      1.00000
      2      -3.5240      1.00000
      3      -2.8350      1.00000
      4      -0.8583      1.00000
      5       0.1041      1.00000
      6       2.5789     -0.00000
      7       3.8556     -0.00000
      8       6.2258     -0.00000
      9       7.7757      0.00000
     10       9.3112      0.00000
     11       9.6132      0.00000
     12      10.9625      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0593      1.00000
      2      -9.0168      1.00000
      3      -5.7656      1.00000
      4      -1.6162      1.00000
      5       3.0048     -0.00000
      6       5.4825     -0.00000
      7       5.8308     -0.00000
      8       9.3819      0.00000
      9       9.7681      0.00000
     10      10.2631      0.00000
     11      10.2716      0.00000
     12      11.3772      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0593      1.00000
      2      -9.0168      1.00000
      3      -5.7656      1.00000
      4      -1.6162      1.00000
      5       3.0048     -0.00000
      6       5.4825     -0.00000
      7       5.8308     -0.00000
      8       9.3819      0.00000
      9       9.7681      0.00000
     10      10.2631      0.00000
     11      10.2716      0.00000
     12      11.3772      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0593      1.00000
      2      -9.0168      1.00000
      3      -5.7656      1.00000
      4      -1.6162      1.00000
      5       3.0048     -0.00000
      6       5.4825     -0.00000
      7       5.8308     -0.00000
      8       9.3819      0.00000
      9       9.7681      0.00000
     10      10.2631      0.00000
     11      10.2716      0.00000
     12      11.3772      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
      2      -8.0154      1.00000
      3      -4.7531      1.00000
      4      -0.6248      1.00000
      5       3.8019     -0.00000
      6       5.8890     -0.00000
      7       6.4628     -0.00000
      8       6.7916     -0.00000
      9       7.9086      0.00000
     10       8.4982      0.00000
     11      10.1299      0.00000
     12      10.2325      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
      2      -8.0154      1.00000
      3      -4.7531      1.00000
      4      -0.6248      1.00000
      5       3.8019     -0.00000
      6       5.8890     -0.00000
      7       6.4628     -0.00000
      8       6.7916     -0.00000
      9       7.9086      0.00000
     10       8.4982      0.00000
     11      10.1299      0.00000
     12      10.2325      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
      2      -8.0154      1.00000
      3      -4.7531      1.00000
      4      -0.6248      1.00000
      5       3.8019     -0.00000
      6       5.8890     -0.00000
      7       6.4628     -0.00000
      8       6.7916     -0.00000
      9       7.9086      0.00000
     10       8.4982      0.00000
     11      10.1299      0.00000
     12      10.2325      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
      2      -8.0154      1.00000
      3      -4.7531      1.00000
      4      -0.6248      1.00000
      5       3.8019     -0.00000
      6       5.8890     -0.00000
      7       6.4628     -0.00000
      8       6.7916     -0.00000
      9       7.9086      0.00000
     10       8.4982      0.00000
     11      10.1299      0.00000
     12      10.2325      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
      2      -8.0154      1.00000
      3      -4.7531      1.00000
      4      -0.6248      1.00000
      5       3.8019     -0.00000
      6       5.8890     -0.00000
      7       6.4628     -0.00000
      8       6.7916     -0.00000
      9       7.9086      0.00000
     10       8.4982      0.00000
     11      10.1299      0.00000
     12      10.2325      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
      2      -8.0154      1.00000
      3      -4.7531      1.00000
      4      -0.6248      1.00000
      5       3.8019     -0.00000
      6       5.8890     -0.00000
      7       6.4628     -0.00000
      8       6.7916     -0.00000
      9       7.9086      0.00000
     10       8.4982      0.00000
     11      10.1299      0.00000
     12      10.2325      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
      4       0.7808      1.00000
      5       2.4672     -0.00002
      6       4.3409     -0.00000
      7       5.2557     -0.00000
      8       7.0464     -0.00000
      9       7.2806      0.00000
     10       7.8505      0.00000
     11       8.1240      0.00000
     12       9.2793      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
      4       0.7808      1.00000
      5       2.4672     -0.00002
      6       4.3409     -0.00000
      7       5.2557     -0.00000
      8       7.0464     -0.00000
      9       7.2806      0.00000
     10       7.8505      0.00000
     11       8.1240      0.00000
     12       9.2793      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
      4       0.7808      1.00000
      5       2.4672     -0.00002
      6       4.3409     -0.00000
      7       5.2557     -0.00000
      8       7.0464     -0.00000
      9       7.2806      0.00000
     10       7.8505      0.00000
     11       8.1240      0.00000
     12       9.2793      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
      4       0.7808      1.00000
      5       2.4672     -0.00002
      6       4.3409     -0.00000
      7       5.2557     -0.00000
      8       7.0464     -0.00000
      9       7.2806      0.00000
     10       7.8505      0.00000
     11       8.1240      0.00000
     12       9.2793      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
      4       0.7808      1.00000
      5       2.4672     -0.00002
      6       4.3409     -0.00000
      7       5.2557     -0.00000
      8       7.0464     -0.00000
      9       7.2806      0.00000
     10       7.8505      0.00000
     11       8.1240      0.00000
     12       9.2793      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
      4       0.7808      1.00000
      5       2.4672     -0.00002
      6       4.3409     -0.00000
      7       5.2557     -0.00000
      8       7.0464     -0.00000
      9       7.2806      0.00000
     10       7.8505      0.00000
     11       8.1240      0.00000
     12       9.2793      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
      7       4.2353     -0.00000
      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
      7       4.2353     -0.00000
      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
      7       4.2353     -0.00000
      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
      7       4.2353     -0.00000
      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
      7       4.2353     -0.00000
      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
      7       4.2353     -0.00000
      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -4.0647      1.00000
      3      -2.3239      1.00000
      4      -1.6388      1.00000
      5       1.2101      1.00008
      6       1.5858      1.03468
      7       5.1117     -0.00000
      8       5.1869     -0.00000
      9       6.5367     -0.00000
     10       8.2742      0.00000
     11       9.0277      0.00000
     12       9.3988      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -4.0647      1.00000
      3      -2.3239      1.00000
      4      -1.6388      1.00000
      5       1.2101      1.00008
      6       1.5858      1.03468
      7       5.1117     -0.00000
      8       5.1869     -0.00000
      9       6.5367     -0.00000
     10       8.2742      0.00000
     11       9.0277      0.00000
     12       9.3987      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -4.0647      1.00000
      3      -2.3239      1.00000
      4      -1.6388      1.00000
      5       1.2101      1.00008
      6       1.5858      1.03468
      7       5.1117     -0.00000
      8       5.1869     -0.00000
      9       6.5367     -0.00000
     10       8.2742      0.00000
     11       9.0277      0.00000
     12       9.3988      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -6.7595      1.00000
      3      -3.4890      1.00000
      4       0.5900      1.00000
      5       4.3092     -0.00000
      6       4.6630     -0.00000
      7       5.4206     -0.00000
      8       6.2865     -0.00000
      9       7.0630     -0.00000
     10       7.4212      0.00000
     11       7.7292      0.00000
     12       9.6662      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -6.7595      1.00000
      3      -3.4890      1.00000
      4       0.5900      1.00000
      5       4.3092     -0.00000
      6       4.6630     -0.00000
      7       5.4206     -0.00000
      8       6.2865     -0.00000
      9       7.0630     -0.00000
     10       7.4212      0.00000
     11       7.7292      0.00000
     12       9.6679      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -6.7595      1.00000
      3      -3.4890      1.00000
      4       0.5900      1.00000
      5       4.3092     -0.00000
      6       4.6630     -0.00000
      7       5.4206     -0.00000
      8       6.2865     -0.00000
      9       7.0630     -0.00000
     10       7.4212      0.00000
     11       7.7292      0.00000
     12       9.6677      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0672      1.00000
      2      -2.9956      1.00000
      3      -0.1829      1.00000
      4       0.3066      1.00000
      5       0.8926      1.00000
      6       2.1403     -0.02250
      7       3.0325     -0.00000
      8       4.3383     -0.00000
      9       5.6240     -0.00000
     10       5.9319     -0.00000
     11       7.9865      0.00000
     12       9.0814      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0672      1.00000
      2      -2.9956      1.00000
      3      -0.1829      1.00000
      4       0.3066      1.00000
      5       0.8926      1.00000
      6       2.1403     -0.02250
      7       3.0325     -0.00000
      8       4.3383     -0.00000
      9       5.6240     -0.00000
     10       5.9319     -0.00000
     11       7.9865      0.00000
     12       9.0814      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0672      1.00000
      2      -2.9956      1.00000
      3      -0.1829      1.00000
      4       0.3066      1.00000
      5       0.8926      1.00000
      6       2.1403     -0.02250
      7       3.0325     -0.00000
      8       4.3383     -0.00000
      9       5.6240     -0.00000
     10       5.9319     -0.00000
     11       7.9865      0.00000
     12       9.0814      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5963      1.00000
      2      -2.5563      1.00000
      3      -0.8802      1.00000
      4      -0.1673      1.00000
      5       0.1085      1.00000
      6       1.8830      0.24070
      7       3.2307     -0.00000
      8       3.2403     -0.00000
      9       5.5066     -0.00000
     10       6.5565     -0.00000
     11       6.5978     -0.00000
     12       8.7153      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5963      1.00000
      2      -2.5563      1.00000
      3      -0.8802      1.00000
      4      -0.1673      1.00000
      5       0.1085      1.00000
      6       1.8830      0.24070
      7       3.2307     -0.00000
      8       3.2403     -0.00000
      9       5.5066     -0.00000
     10       6.5565     -0.00000
     11       6.5978     -0.00000
     12       8.7153      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5963      1.00000
      2      -2.5563      1.00000
      3      -0.8802      1.00000
      4      -0.1673      1.00000
      5       0.1085      1.00000
      6       1.8830      0.24070
      7       3.2307     -0.00000
      8       3.2403     -0.00000
      9       5.5066     -0.00000
     10       6.5565     -0.00000
     11       6.5978     -0.00000
     12       8.7153      0.00000
 Fermi energy:         1.8177914616

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8041      1.00000
      2      -9.7661      1.00000
      3      -6.5231      1.00000
      4      -2.3584      1.00000
      5       2.3736     -0.00030
      6       4.8783     -0.00000
      7       5.2281     -0.00000
      8       9.1169      0.00000
      9       9.4191      0.00000
     10      14.9832      0.00000
     11      14.9847      0.00000
     12      15.1082      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5559      1.00000
      2      -9.5165      1.00000
      3      -6.2709      1.00000
      4      -2.1117      1.00000
      5       2.5852     -0.00000
      6       5.0819     -0.00000
      7       5.4301     -0.00000
      8       9.2838      0.00000
      9       9.6054      0.00000
     10      11.8048      0.00000
     11      13.1783      0.00000
     12      13.2674      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5559      1.00000
      2      -9.5165      1.00000
      3      -6.2709      1.00000
      4      -2.1117      1.00000
      5       2.5852     -0.00000
      6       5.0819     -0.00000
      7       5.4301     -0.00000
      8       9.2838      0.00000
      9       9.6054      0.00000
     10      11.8048      0.00000
     11      13.1783      0.00000
     12      13.2674      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5559      1.00000
      2      -9.5165      1.00000
      3      -6.2709      1.00000
      4      -2.1117      1.00000
      5       2.5852     -0.00000
      6       5.0819     -0.00000
      7       5.4301     -0.00000
      8       9.2838      0.00000
      9       9.6054      0.00000
     10      11.8048      0.00000
     11      13.1783      0.00000
     12      13.2674      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8109      1.00000
      2      -8.7668      1.00000
      3      -5.5127      1.00000
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     10       9.9269      0.00000
     11      10.3271      0.00000
     12      11.6506      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8109      1.00000
      2      -8.7668      1.00000
      3      -5.5127      1.00000
      4      -1.3684      1.00000
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     10       9.9269      0.00000
     11      10.3271      0.00000
     12      11.6506      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.8109      1.00000
      2      -8.7668      1.00000
      3      -5.5127      1.00000
      4      -1.3684      1.00000
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     10       9.9269      0.00000
     11      10.3271      0.00000
     12      11.6506      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5674      1.00000
      2      -7.5142      1.00000
      3      -4.2480      1.00000
      4      -0.1399      1.00000
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      9       7.0894     -0.00000
     10       8.7787      0.00000
     11      10.4883      0.00000
     12      10.7966      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5674      1.00000
      2      -7.5142      1.00000
      3      -4.2480      1.00000
      4      -0.1399      1.00000
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     10       8.7787      0.00000
     11      10.4883      0.00000
     12      10.7966      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5674      1.00000
      2      -7.5142      1.00000
      3      -4.2480      1.00000
      4      -0.1399      1.00000
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      7       6.0119     -0.00000
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      9       7.0894     -0.00000
     10       8.7787      0.00000
     11      10.4883      0.00000
     12      10.7966      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8215      1.00000
      2      -5.7570      1.00000
      3      -2.5056      1.00000
      4       0.3536      1.00000
      5       1.7308      0.83095
      6       2.5789     -0.00000
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      9       8.1924      0.00000
     10       8.4570      0.00000
     11       9.1501      0.00000
     12       9.7052      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8215      1.00000
      2      -5.7570      1.00000
      3      -2.5056      1.00000
      4       0.3536      1.00000
      5       1.7308      0.83095
      6       2.5789     -0.00000
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     10       8.4570      0.00000
     11       9.1500      0.00000
     12       9.7052      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8215      1.00000
      2      -5.7570      1.00000
      3      -2.5056      1.00000
      4       0.3536      1.00000
      5       1.7308      0.83095
      6       2.5789     -0.00000
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     10       8.4570      0.00000
     11       9.1501      0.00000
     12       9.7052      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5693      1.00000
      2      -3.5240      1.00000
      3      -2.8350      1.00000
      4      -0.8583      1.00000
      5       0.1041      1.00000
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      9       7.7757      0.00000
     10       9.3112      0.00000
     11       9.6132      0.00000
     12      10.9625      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5693      1.00000
      2      -3.5240      1.00000
      3      -2.8350      1.00000
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     10       9.3112      0.00000
     11       9.6132      0.00000
     12      10.9625      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5693      1.00000
      2      -3.5240      1.00000
      3      -2.8350      1.00000
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     10       9.3112      0.00000
     11       9.6132      0.00000
     12      10.9625      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0593      1.00000
      2      -9.0168      1.00000
      3      -5.7656      1.00000
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      9       9.7681      0.00000
     10      10.2631      0.00000
     11      10.2716      0.00000
     12      11.3772      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0593      1.00000
      2      -9.0168      1.00000
      3      -5.7656      1.00000
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     10      10.2631      0.00000
     11      10.2716      0.00000
     12      11.3772      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0593      1.00000
      2      -9.0168      1.00000
      3      -5.7656      1.00000
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     10      10.2631      0.00000
     11      10.2716      0.00000
     12      11.3772      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
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      3      -4.7531      1.00000
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     10       8.4982      0.00000
     11      10.1299      0.00000
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 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
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     10       8.4982      0.00000
     11      10.1299      0.00000
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 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
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     10       8.4982      0.00000
     11      10.1299      0.00000
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 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
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     11      10.1299      0.00000
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 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
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     11      10.1299      0.00000
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 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0651      1.00000
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      3      -4.7531      1.00000
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     10       8.4982      0.00000
     11      10.1299      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
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      3      -3.2405      1.00000
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     10       7.8505      0.00000
     11       8.1240      0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
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      3      -3.2405      1.00000
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     10       7.8505      0.00000
     11       8.1240      0.00000
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 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
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      3      -3.2405      1.00000
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     10       7.8505      0.00000
     11       8.1240      0.00000
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 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
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     10       7.8505      0.00000
     11       8.1240      0.00000
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
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      5       2.4672     -0.00002
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     10       7.8505      0.00000
     11       8.1240      0.00000
     12       9.2793      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5705      1.00000
      2      -6.5092      1.00000
      3      -3.2405      1.00000
      4       0.7808      1.00000
      5       2.4672     -0.00002
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     10       7.8505      0.00000
     11       8.1240      0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
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      3      -1.5139      1.00000
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      5       1.1241      1.00001
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     10       8.0644      0.00000
     11       8.6500      0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
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      5       1.1241      1.00001
      6       2.8714     -0.00000
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     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
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      5       1.1241      1.00001
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     10       8.0644      0.00000
     11       8.6500      0.00000
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
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     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
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      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5707      1.00000
      2      -4.5025      1.00000
      3      -1.5139      1.00000
      4      -0.7919      1.00000
      5       1.1241      1.00001
      6       2.8714     -0.00000
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      8       6.4645     -0.00000
      9       6.9714     -0.00000
     10       8.0644      0.00000
     11       8.6500      0.00000
     12       9.3514      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -4.0647      1.00000
      3      -2.3239      1.00000
      4      -1.6388      1.00000
      5       1.2101      1.00008
      6       1.5858      1.03468
      7       5.1117     -0.00000
      8       5.1869     -0.00000
      9       6.5367     -0.00000
     10       8.2742      0.00000
     11       9.0277      0.00000
     12       9.3988      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -4.0647      1.00000
      3      -2.3239      1.00000
      4      -1.6388      1.00000
      5       1.2101      1.00008
      6       1.5858      1.03468
      7       5.1117     -0.00000
      8       5.1869     -0.00000
      9       6.5367     -0.00000
     10       8.2742      0.00000
     11       9.0277      0.00000
     12       9.3987      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0781      1.00000
      2      -4.0647      1.00000
      3      -2.3239      1.00000
      4      -1.6388      1.00000
      5       1.2101      1.00008
      6       1.5859      1.03468
      7       5.1117     -0.00000
      8       5.1869     -0.00000
      9       6.5367     -0.00000
     10       8.2742      0.00000
     11       9.0277      0.00000
     12       9.3988      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -6.7595      1.00000
      3      -3.4890      1.00000
      4       0.5900      1.00000
      5       4.3092     -0.00000
      6       4.6630     -0.00000
      7       5.4206     -0.00000
      8       6.2865     -0.00000
      9       7.0630     -0.00000
     10       7.4212      0.00000
     11       7.7292      0.00000
     12       9.6679      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -6.7595      1.00000
      3      -3.4890      1.00000
      4       0.5900      1.00000
      5       4.3092     -0.00000
      6       4.6630     -0.00000
      7       5.4206     -0.00000
      8       6.2865     -0.00000
      9       7.0630     -0.00000
     10       7.4212      0.00000
     11       7.7292      0.00000
     12       9.6679      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -6.7595      1.00000
      3      -3.4890      1.00000
      4       0.5900      1.00000
      5       4.3092     -0.00000
      6       4.6630     -0.00000
      7       5.4206     -0.00000
      8       6.2865     -0.00000
      9       7.0630     -0.00000
     10       7.4212      0.00000
     11       7.7292      0.00000
     12       9.6678      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0711      1.00000
      2      -4.9984      1.00000
      3      -1.7600      1.00000
      4       1.0712      1.00000
      5       2.3826     -0.00024
      6       3.2420     -0.00000
      7       3.8211     -0.00000
      8       5.5944     -0.00000
      9       6.4802     -0.00000
     10       6.7158     -0.00000
     11       8.5308      0.00000
     12       9.0421      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.8178      1.00000
      2      -2.7674      1.00000
      3      -2.0962      1.00000
      4      -0.1213      1.00000
      5       0.8057      1.00000
      6       2.8321     -0.00000
      7       3.7526     -0.00000
      8       4.5898     -0.00000
      9       5.4834     -0.00000
     10       6.9160     -0.00000
     11       8.3079      0.00000
     12       8.5728      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0672      1.00000
      2      -2.9956      1.00000
      3      -0.1829      1.00000
      4       0.3066      1.00000
      5       0.8926      1.00000
      6       2.1403     -0.02250
      7       3.0325     -0.00000
      8       4.3383     -0.00000
      9       5.6240     -0.00000
     10       5.9319     -0.00000
     11       7.9865      0.00000
     12       9.0814      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0672      1.00000
      2      -2.9956      1.00000
      3      -0.1829      1.00000
      4       0.3066      1.00000
      5       0.8926      1.00000
      6       2.1403     -0.02250
      7       3.0325     -0.00000
      8       4.3383     -0.00000
      9       5.6240     -0.00000
     10       5.9319     -0.00000
     11       7.9865      0.00000
     12       9.0814      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0672      1.00000
      2      -2.9956      1.00000
      3      -0.1829      1.00000
      4       0.3066      1.00000
      5       0.8926      1.00000
      6       2.1403     -0.02250
      7       3.0325     -0.00000
      8       4.3383     -0.00000
      9       5.6240     -0.00000
     10       5.9319     -0.00000
     11       7.9865      0.00000
     12       9.0814      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5963      1.00000
      2      -2.5563      1.00000
      3      -0.8802      1.00000
      4      -0.1673      1.00000
      5       0.1085      1.00000
      6       1.8830      0.24070
      7       3.2307     -0.00000
      8       3.2403     -0.00000
      9       5.5066     -0.00000
     10       6.5565     -0.00000
     11       6.5978     -0.00000
     12       8.7153      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5963      1.00000
      2      -2.5563      1.00000
      3      -0.8802      1.00000
      4      -0.1673      1.00000
      5       0.1085      1.00000
      6       1.8830      0.24070
      7       3.2307     -0.00000
      8       3.2403     -0.00000
      9       5.5066     -0.00000
     10       6.5565     -0.00000
     11       6.5978     -0.00000
     12       8.7153      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5963      1.00000
      2      -2.5563      1.00000
      3      -0.8802      1.00000
      4      -0.1673      1.00000
      5       0.1085      1.00000
      6       1.8830      0.24070
      7       3.2307     -0.00000
      8       3.2403     -0.00000
      9       5.5066     -0.00000
     10       6.5565     -0.00000
     11       6.5978     -0.00000
     12       8.7153      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
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.006  -0.010   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.006  -0.010   0.000   5.474   0.000   0.000  15.804   0.000
 -0.000  -0.000   0.000   0.000   5.472   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
117.377 -62.684   0.000  -0.241  -0.000  -0.000   0.002   0.000
-62.684  33.476  -0.000   0.119   0.000   0.000   0.000  -0.000
  0.000  -0.000   2.068   0.000  -0.000  -0.321  -0.000   0.000
 -0.241   0.119   0.000   1.719   0.000  -0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.068   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
  0.002   0.000  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.3413: real time     58.5619
    FORNL :  cpu time      0.1571: real time      0.1580
    FORCOR:  cpu time      1.1376: real time      1.1400
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.463E-06 0.176E-06 0.120E+03   -.891E-13 -.501E-13 -.119E+03   -.438E-06 -.145E-06 -.101E+01
   -.948E-06 -.153E-06 -.273E+00   0.133E-12 0.735E-13 0.232E+00   0.100E-05 0.151E-06 0.843E-01
   -.594E-08 -.779E-07 -.119E+03   -.416E-13 -.240E-13 0.119E+03   0.171E-06 0.150E-06 0.915E+00
 -----------------------------------------------------------------------------------------------
   -.344E-05 -.175E-05 0.735E-02   0.258E-14 -.536E-15 0.000E+00   0.734E-06 0.155E-06 -.137E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000     -0.074496
      2.85746      1.64976      2.34016        -0.000001     -0.000000      0.043511
      0.00000      0.00000      4.69749         0.000001      0.000000      0.030984
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000002     -0.007023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.14983582 eV

  energy  without entropy=       -8.14854099  energy(sigma->0) =       -8.14940421
 
 d Force = 0.6344003E-03[ 0.510E-03, 0.759E-03]  d Energy = 0.6276635E-03 0.674E-05
 d Force = 0.1240405E+01[ 0.124E+01, 0.124E+01]  d Ewald  = 0.1240405E+01-0.140E-06


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


    POTLOK:  cpu time      1.1378: real time      1.1402


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.138E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.2887
 eigenvalue spectrum of G is  8.2887


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


    WAVPRE:  cpu time      0.0034: real time      0.0574
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0266: real time      0.0267
    POTLOK:  cpu time      1.1378: real time      1.1402
    EDDIAG:  cpu time    102.5886: real time    102.9842
    CHARGE:  cpu time      0.0804: real time      0.0808
 writing wavefunctions
     LOOP+:  cpu time   1303.6533: real time   1308.8417


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


    POTLOK:  cpu time      0.3549: real time      0.3561
    SETDIJ:  cpu time      0.7849: real time      0.7862
    TRIAL :  cpu time    102.8647: real time    103.2607
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0804: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    104.0905: real time    104.4898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2311452E-02  (-0.1235176E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033438 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -323.37025728
  -exchange      EXHF   =        19.63979641
  -V(xc)+E(xc)   XCENC  =       -50.26363091
  PAW double counting   =     63081.93060734   -63021.35734715
  entropy T*S    EENTRO =        -0.00128633
  eigenvalues    EBANDS =       -31.94755887
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14751470 eV

  energy without entropy =       -8.14622836  energy(sigma->0) =       -8.14708592
  exchange ACFDT corr.  =        -0.00119531  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7850: real time      0.7864
    TRIAL :  cpu time    102.4111: real time    102.8046
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0889: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time    103.6427: real time    104.0391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036928E-02  (-0.1089763E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -323.15826710
  -exchange      EXHF   =        19.63760592
  -V(xc)+E(xc)   XCENC  =       -50.26436806
  PAW double counting   =     63073.59485724   -63013.02158997
  entropy T*S    EENTRO =        -0.00126469
  eigenvalues    EBANDS =       -32.15768360
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14855163 eV

  energy without entropy =       -8.14728694  energy(sigma->0) =       -8.14813006
  exchange ACFDT corr.  =        -0.00118586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7842: real time      0.7857
    TRIAL :  cpu time    102.7429: real time    103.1405
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0888: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time    103.9735: real time    104.3739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8347844E-03  (-0.6030504E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033394 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.94138531
  -exchange      EXHF   =        19.63521730
  -V(xc)+E(xc)   XCENC  =       -50.26517668
  PAW double counting   =     63069.35383493   -63008.78052132
  entropy T*S    EENTRO =        -0.00124821
  eigenvalues    EBANDS =       -32.37227094
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14938641 eV

  energy without entropy =       -8.14813820  energy(sigma->0) =       -8.14897034
  exchange ACFDT corr.  =        -0.00117482  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3559
    SETDIJ:  cpu time      0.7845: real time      0.7858
    TRIAL :  cpu time    102.3280: real time    102.7217
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0890: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time    103.5590: real time    103.9555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4492517E-03  (-0.3178301E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033390 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.83355174
  -exchange      EXHF   =        19.63377561
  -V(xc)+E(xc)   XCENC  =       -50.26569186
  PAW double counting   =     63073.98738036   -63013.41414313
  entropy T*S    EENTRO =        -0.00123919
  eigenvalues    EBANDS =       -32.47853699
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14983566 eV

  energy without entropy =       -8.14859647  energy(sigma->0) =       -8.14942260
  exchange ACFDT corr.  =        -0.00116675  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7833: real time      0.7847
    TRIAL :  cpu time    102.4368: real time    102.8304
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0810: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time    103.6588: real time    104.0551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2387723E-03  (-0.1697037E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033382 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.83526221
  -exchange      EXHF   =        19.63340941
  -V(xc)+E(xc)   XCENC  =       -50.26585980
  PAW double counting   =     63086.82914420   -63026.25594893
  entropy T*S    EENTRO =        -0.00123580
  eigenvalues    EBANDS =       -32.47649818
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15007444 eV

  energy without entropy =       -8.14883864  energy(sigma->0) =       -8.14966250
  exchange ACFDT corr.  =        -0.00116268  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7831: real time      0.7845
    TRIAL :  cpu time    102.4254: real time    102.8175
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0808: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    103.6463: real time    104.0413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255946E-03  (-0.8209220E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033358 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.88773287
  -exchange      EXHF   =        19.63369641
  -V(xc)+E(xc)   XCENC  =       -50.26580000
  PAW double counting   =     63105.57783080   -63045.00470810
  entropy T*S    EENTRO =        -0.00123485
  eigenvalues    EBANDS =       -32.42443076
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15020003 eV

  energy without entropy =       -8.14896518  energy(sigma->0) =       -8.14978841
  exchange ACFDT corr.  =        -0.00116147  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7842: real time      0.7856
    TRIAL :  cpu time    102.4036: real time    102.7979
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0804: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    103.6259: real time    104.0231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6100315E-04  (-0.4322274E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033322 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.93557959
  -exchange      EXHF   =        19.63413829
  -V(xc)+E(xc)   XCENC  =       -50.26566542
  PAW double counting   =     63125.86257248   -63065.28950977
  entropy T*S    EENTRO =        -0.00123395
  eigenvalues    EBANDS =       -32.37716247
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15026103 eV

  energy without entropy =       -8.14902709  energy(sigma->0) =       -8.14984972
  exchange ACFDT corr.  =        -0.00116139  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3543: real time      0.3553
    SETDIJ:  cpu time      0.7839: real time      0.7852
    TRIAL :  cpu time    102.2041: real time    102.5987
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0813: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    103.4263: real time    103.8236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437951E-04  (-0.2744325E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033275 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.95684630
  -exchange      EXHF   =        19.63444199
  -V(xc)+E(xc)   XCENC  =       -50.26556328
  PAW double counting   =     63144.53897660   -63083.96591506
  entropy T*S    EENTRO =        -0.00123212
  eigenvalues    EBANDS =       -32.35633571
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15029541 eV

  energy without entropy =       -8.14906329  energy(sigma->0) =       -8.14988471
  exchange ACFDT corr.  =        -0.00116120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3545: real time      0.3555
    SETDIJ:  cpu time      0.7839: real time      0.7853
    TRIAL :  cpu time    102.7846: real time    103.1866
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0810: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time    104.0066: real time    104.4114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240582E-04  (-0.1634090E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033225 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.95564695
  -exchange      EXHF   =        19.63454213
  -V(xc)+E(xc)   XCENC  =       -50.26552578
  PAW double counting   =     63160.69369294   -63100.12061527
  entropy T*S    EENTRO =        -0.00122947
  eigenvalues    EBANDS =       -32.35771306
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15031782 eV

  energy without entropy =       -8.14908834  energy(sigma->0) =       -8.14990799
  exchange ACFDT corr.  =        -0.00116047  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7851: real time      0.7865
    TRIAL :  cpu time    102.6144: real time    103.0100
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0809: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    103.8378: real time    104.2361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305917E-04  (-0.8669421E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033174 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.94536656
  -exchange      EXHF   =        19.63450841
  -V(xc)+E(xc)   XCENC  =       -50.26553551
  PAW double counting   =     63174.54134798   -63113.96829299
  entropy T*S    EENTRO =        -0.00122650
  eigenvalues    EBANDS =       -32.36794302
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15033088 eV

  energy without entropy =       -8.14910438  energy(sigma->0) =       -8.14992205
  exchange ACFDT corr.  =        -0.00115930  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7843: real time      0.7857
    TRIAL :  cpu time    102.8628: real time    103.2599
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    101.9417: real time    102.3334
    CHARGE:  cpu time      0.0808: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    206.0272: real time    206.8187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6841100E-05  (-0.4462584E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033126 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.99628407
  -Hartree energ DENC   =      -322.93661829
  -exchange      EXHF   =        19.63437692
  -V(xc)+E(xc)   XCENC  =       -50.26556031
  PAW double counting   =     63186.65796486   -63126.08491242
  entropy T*S    EENTRO =        -0.00122364
  eigenvalues    EBANDS =       -32.37659997
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15033772 eV

  energy without entropy =       -8.14911408  energy(sigma->0) =       -8.14992984
  exchange ACFDT corr.  =        -0.00115796  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0249


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2467       2 -71.1077       3 -71.2560
 
 
 
 E-fermi :   1.8218     XC(G=0):  -4.4030     alpha+bet : -7.1006

 Fermi energy:         1.8217596081

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7818      1.00000
      2      -9.7549      1.00000
      3      -6.5306      1.00000
      4      -2.3591      1.00000
      5       2.3599     -0.00047
      6       4.8725     -0.00000
      7       5.2192     -0.00000
      8       9.1077      0.00000
      9       9.4148      0.00000
     10      15.0044      0.00000
     11      15.0049      0.00000
     12      15.1293      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5336      1.00000
      2      -9.5053      1.00000
      3      -6.2784      1.00000
      4      -2.1125      1.00000
      5       2.5716     -0.00000
      6       5.0761     -0.00000
      7       5.4213     -0.00000
      8       9.2754      0.00000
      9       9.6012      0.00000
     10      11.8242      0.00000
     11      13.1996      0.00000
     12      13.2773      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5336      1.00000
      2      -9.5053      1.00000
      3      -6.2784      1.00000
      4      -2.1125      1.00000
      5       2.5716     -0.00000
      6       5.0761     -0.00000
      7       5.4213     -0.00000
      8       9.2754      0.00000
      9       9.6012      0.00000
     10      11.8242      0.00000
     11      13.1996      0.00000
     12      13.2773      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5336      1.00000
      2      -9.5053      1.00000
      3      -6.2784      1.00000
      4      -2.1125      1.00000
      5       2.5716     -0.00000
      6       5.0761     -0.00000
      7       5.4213     -0.00000
      8       9.2754      0.00000
      9       9.6012      0.00000
     10      11.8242      0.00000
     11      13.1996      0.00000
     12      13.2773      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7885      1.00000
      2      -8.7555      1.00000
      3      -5.5203      1.00000
      4      -1.3692      1.00000
      5       3.1970     -0.00000
      6       5.6640     -0.00000
      7       6.0159     -0.00000
      8       7.9399      0.00000
      9       9.5274      0.00000
     10       9.9187      0.00000
     11      10.3251      0.00000
     12      11.6719      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7885      1.00000
      2      -8.7555      1.00000
      3      -5.5203      1.00000
      4      -1.3692      1.00000
      5       3.1970     -0.00000
      6       5.6640     -0.00000
      7       6.0159     -0.00000
      8       7.9399      0.00000
      9       9.5274      0.00000
     10       9.9187      0.00000
     11      10.3251      0.00000
     12      11.6719      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7885      1.00000
      2      -8.7555      1.00000
      3      -5.5203      1.00000
      4      -1.3692      1.00000
      5       3.1970     -0.00000
      6       5.6640     -0.00000
      7       6.0159     -0.00000
      8       7.9399      0.00000
      9       9.5274      0.00000
     10       9.9187      0.00000
     11      10.3251      0.00000
     12      11.6719      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5450      1.00000
      2      -7.5028      1.00000
      3      -4.2555      1.00000
      4      -0.1406      1.00000
      5       3.7728     -0.00000
      6       4.5864     -0.00000
      7       6.0213     -0.00000
      8       6.7742     -0.00000
      9       7.0804     -0.00000
     10       8.7729      0.00000
     11      10.5098      0.00000
     12      10.7942      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5450      1.00000
      2      -7.5028      1.00000
      3      -4.2555      1.00000
      4      -0.1406      1.00000
      5       3.7728     -0.00000
      6       4.5864     -0.00000
      7       6.0213     -0.00000
      8       6.7742     -0.00000
      9       7.0804     -0.00000
     10       8.7729      0.00000
     11      10.5098      0.00000
     12      10.7942      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5450      1.00000
      2      -7.5028      1.00000
      3      -4.2555      1.00000
      4      -0.1406      1.00000
      5       3.7728     -0.00000
      6       4.5864     -0.00000
      7       6.0213     -0.00000
      8       6.7742     -0.00000
      9       7.0804     -0.00000
     10       8.7729      0.00000
     11      10.5098      0.00000
     12      10.7942      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7989      1.00000
      2      -5.7454      1.00000
      3      -2.5123      1.00000
      4       0.3736      1.00000
      5       1.7321      0.83777
      6       2.5891     -0.00000
      7       5.5756     -0.00000
      8       5.8214     -0.00000
      9       8.1875      0.00000
     10       8.4489      0.00000
     11       9.1509      0.00000
     12       9.7267      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7989      1.00000
      2      -5.7454      1.00000
      3      -2.5123      1.00000
      4       0.3736      1.00000
      5       1.7321      0.83777
      6       2.5891     -0.00000
      7       5.5756     -0.00000
      8       5.8214     -0.00000
      9       8.1875      0.00000
     10       8.4489      0.00000
     11       9.1509      0.00000
     12       9.7267      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7989      1.00000
      2      -5.7454      1.00000
      3      -2.5123      1.00000
      4       0.3736      1.00000
      5       1.7321      0.83777
      6       2.5891     -0.00000
      7       5.5756     -0.00000
      8       5.8214     -0.00000
      9       8.1875      0.00000
     10       8.4489      0.00000
     11       9.1509      0.00000
     12       9.7267      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -3.5117      1.00000
      3      -2.8127      1.00000
      4      -0.8504      1.00000
      5       0.0998      1.00000
      6       2.5720     -0.00000
      7       3.8535     -0.00000
      8       6.2234     -0.00000
      9       7.7655      0.00000
     10       9.3328      0.00000
     11       9.6127      0.00000
     12      10.9741      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -3.5117      1.00000
      3      -2.8127      1.00000
      4      -0.8504      1.00000
      5       0.0998      1.00000
      6       2.5720     -0.00000
      7       3.8535     -0.00000
      8       6.2235     -0.00000
      9       7.7655      0.00000
     10       9.3328      0.00000
     11       9.6127      0.00000
     12      10.9741      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -3.5117      1.00000
      3      -2.8127      1.00000
      4      -0.8504      1.00000
      5       0.0998      1.00000
      6       2.5720     -0.00000
      7       3.8535     -0.00000
      8       6.2234     -0.00000
      9       7.7655      0.00000
     10       9.3328      0.00000
     11       9.6127      0.00000
     12      10.9741      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0369      1.00000
      2      -9.0056      1.00000
      3      -5.7731      1.00000
      4      -1.6171      1.00000
      5       2.9914     -0.00000
      6       5.4769     -0.00000
      7       5.8221     -0.00000
      8       9.3863      0.00000
      9       9.7762      0.00000
     10      10.2694      0.00000
     11      10.2788      0.00000
     12      11.3890      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0369      1.00000
      2      -9.0056      1.00000
      3      -5.7731      1.00000
      4      -1.6171      1.00000
      5       2.9914     -0.00000
      6       5.4769     -0.00000
      7       5.8221     -0.00000
      8       9.3863      0.00000
      9       9.7762      0.00000
     10      10.2694      0.00000
     11      10.2788      0.00000
     12      11.3890      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0369      1.00000
      2      -9.0056      1.00000
      3      -5.7731      1.00000
      4      -1.6171      1.00000
      5       2.9914     -0.00000
      6       5.4769     -0.00000
      7       5.8221     -0.00000
      8       9.3863      0.00000
      9       9.7762      0.00000
     10      10.2694      0.00000
     11      10.2788      0.00000
     12      11.3890      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
      6       4.3511     -0.00000
      7       5.2445     -0.00000
      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
      6       4.3511     -0.00000
      7       5.2445     -0.00000
      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
      6       4.3511     -0.00000
      7       5.2445     -0.00000
      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
      6       4.3511     -0.00000
      7       5.2445     -0.00000
      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
      6       4.3511     -0.00000
      7       5.2445     -0.00000
      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
      6       4.3511     -0.00000
      7       5.2445     -0.00000
      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3472      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3472      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0548      1.00000
      2      -4.0423      1.00000
      3      -2.3104      1.00000
      4      -1.6292      1.00000
      5       1.2034      1.00006
      6       1.5781      1.03544
      7       5.1130     -0.00000
      8       5.1838     -0.00000
      9       6.5551     -0.00000
     10       8.2808      0.00000
     11       9.0156      0.00000
     12       9.3890      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0548      1.00000
      2      -4.0423      1.00000
      3      -2.3104      1.00000
      4      -1.6292      1.00000
      5       1.2034      1.00006
      6       1.5781      1.03544
      7       5.1130     -0.00000
      8       5.1838     -0.00000
      9       6.5551     -0.00000
     10       8.2808      0.00000
     11       9.0156      0.00000
     12       9.3890      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0548      1.00000
      2      -4.0423      1.00000
      3      -2.3104      1.00000
      4      -1.6292      1.00000
      5       1.2034      1.00006
      6       1.5781      1.03544
      7       5.1130     -0.00000
      8       5.1838     -0.00000
      9       6.5551     -0.00000
     10       8.2808      0.00000
     11       9.0156      0.00000
     12       9.3890      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7973      1.00000
      2      -6.7480      1.00000
      3      -3.4964      1.00000
      4       0.5895      1.00000
      5       4.3176     -0.00000
      6       4.6841     -0.00000
      7       5.4211     -0.00000
      8       6.2990     -0.00000
      9       7.0698     -0.00000
     10       7.4157      0.00000
     11       7.7190      0.00000
     12       9.6570      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7973      1.00000
      2      -6.7480      1.00000
      3      -3.4964      1.00000
      4       0.5895      1.00000
      5       4.3176     -0.00000
      6       4.6841     -0.00000
      7       5.4211     -0.00000
      8       6.2990     -0.00000
      9       7.0698     -0.00000
     10       7.4157      0.00000
     11       7.7190      0.00000
     12       9.6591      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7973      1.00000
      2      -6.7480      1.00000
      3      -3.4964      1.00000
      4       0.5895      1.00000
      5       4.3176     -0.00000
      6       4.6841     -0.00000
      7       5.4211     -0.00000
      8       6.2990     -0.00000
      9       7.0698     -0.00000
     10       7.4157      0.00000
     11       7.7190      0.00000
     12       9.6589      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0444      1.00000
      2      -2.9834      1.00000
      3      -0.1757      1.00000
      4       0.3294      1.00000
      5       0.9018      1.00000
      6       2.1531     -0.02036
      7       3.0400     -0.00000
      8       4.3375     -0.00000
      9       5.6163     -0.00000
     10       5.9231     -0.00000
     11       7.9734      0.00000
     12       9.0773      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0444      1.00000
      2      -2.9834      1.00000
      3      -0.1757      1.00000
      4       0.3294      1.00000
      5       0.9018      1.00000
      6       2.1531     -0.02036
      7       3.0400     -0.00000
      8       4.3375     -0.00000
      9       5.6163     -0.00000
     10       5.9231     -0.00000
     11       7.9734      0.00000
     12       9.0773      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0444      1.00000
      2      -2.9834      1.00000
      3      -0.1757      1.00000
      4       0.3294      1.00000
      5       0.9018      1.00000
      6       2.1531     -0.02036
      7       3.0400     -0.00000
      8       4.3375     -0.00000
      9       5.6163     -0.00000
     10       5.9231     -0.00000
     11       7.9734      0.00000
     12       9.0773      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5731      1.00000
      2      -2.5336      1.00000
      3      -0.8660      1.00000
      4      -0.1554      1.00000
      5       0.1288      1.00000
      6       1.8892      0.23100
      7       3.2236     -0.00000
      8       3.2368     -0.00000
      9       5.4992     -0.00000
     10       6.5531     -0.00000
     11       6.5960     -0.00000
     12       8.7104      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5731      1.00000
      2      -2.5336      1.00000
      3      -0.8660      1.00000
      4      -0.1554      1.00000
      5       0.1288      1.00000
      6       1.8892      0.23100
      7       3.2236     -0.00000
      8       3.2368     -0.00000
      9       5.4992     -0.00000
     10       6.5531     -0.00000
     11       6.5960     -0.00000
     12       8.7104      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5731      1.00000
      2      -2.5336      1.00000
      3      -0.8660      1.00000
      4      -0.1554      1.00000
      5       0.1288      1.00000
      6       1.8892      0.23100
      7       3.2236     -0.00000
      8       3.2368     -0.00000
      9       5.4992     -0.00000
     10       6.5531     -0.00000
     11       6.5960     -0.00000
     12       8.7104      0.00000
 Fermi energy:         1.8217596081

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7818      1.00000
      2      -9.7549      1.00000
      3      -6.5306      1.00000
      4      -2.3591      1.00000
      5       2.3599     -0.00047
      6       4.8725     -0.00000
      7       5.2192     -0.00000
      8       9.1077      0.00000
      9       9.4148      0.00000
     10      15.0044      0.00000
     11      15.0055      0.00000
     12      15.1293      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5336      1.00000
      2      -9.5053      1.00000
      3      -6.2784      1.00000
      4      -2.1125      1.00000
      5       2.5716     -0.00000
      6       5.0761     -0.00000
      7       5.4213     -0.00000
      8       9.2754      0.00000
      9       9.6012      0.00000
     10      11.8242      0.00000
     11      13.1996      0.00000
     12      13.2773      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5336      1.00000
      2      -9.5053      1.00000
      3      -6.2784      1.00000
      4      -2.1125      1.00000
      5       2.5716     -0.00000
      6       5.0761     -0.00000
      7       5.4213     -0.00000
      8       9.2754      0.00000
      9       9.6012      0.00000
     10      11.8242      0.00000
     11      13.1996      0.00000
     12      13.2773      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5336      1.00000
      2      -9.5053      1.00000
      3      -6.2784      1.00000
      4      -2.1125      1.00000
      5       2.5716     -0.00000
      6       5.0761     -0.00000
      7       5.4213     -0.00000
      8       9.2754      0.00000
      9       9.6012      0.00000
     10      11.8242      0.00000
     11      13.1996      0.00000
     12      13.2773      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7885      1.00000
      2      -8.7555      1.00000
      3      -5.5203      1.00000
      4      -1.3692      1.00000
      5       3.1970     -0.00000
      6       5.6640     -0.00000
      7       6.0159     -0.00000
      8       7.9399      0.00000
      9       9.5274      0.00000
     10       9.9187      0.00000
     11      10.3251      0.00000
     12      11.6719      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7885      1.00000
      2      -8.7555      1.00000
      3      -5.5203      1.00000
      4      -1.3692      1.00000
      5       3.1970     -0.00000
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      9       9.5274      0.00000
     10       9.9187      0.00000
     11      10.3251      0.00000
     12      11.6719      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7885      1.00000
      2      -8.7555      1.00000
      3      -5.5203      1.00000
      4      -1.3692      1.00000
      5       3.1970     -0.00000
      6       5.6640     -0.00000
      7       6.0159     -0.00000
      8       7.9399      0.00000
      9       9.5274      0.00000
     10       9.9187      0.00000
     11      10.3251      0.00000
     12      11.6719      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5450      1.00000
      2      -7.5028      1.00000
      3      -4.2555      1.00000
      4      -0.1406      1.00000
      5       3.7728     -0.00000
      6       4.5864     -0.00000
      7       6.0213     -0.00000
      8       6.7742     -0.00000
      9       7.0804     -0.00000
     10       8.7729      0.00000
     11      10.5098      0.00000
     12      10.7942      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5450      1.00000
      2      -7.5028      1.00000
      3      -4.2555      1.00000
      4      -0.1406      1.00000
      5       3.7728     -0.00000
      6       4.5864     -0.00000
      7       6.0213     -0.00000
      8       6.7742     -0.00000
      9       7.0804     -0.00000
     10       8.7729      0.00000
     11      10.5098      0.00000
     12      10.7942      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5450      1.00000
      2      -7.5028      1.00000
      3      -4.2555      1.00000
      4      -0.1406      1.00000
      5       3.7728     -0.00000
      6       4.5864     -0.00000
      7       6.0213     -0.00000
      8       6.7742     -0.00000
      9       7.0804     -0.00000
     10       8.7729      0.00000
     11      10.5098      0.00000
     12      10.7942      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7989      1.00000
      2      -5.7454      1.00000
      3      -2.5123      1.00000
      4       0.3736      1.00000
      5       1.7321      0.83777
      6       2.5891     -0.00000
      7       5.5756     -0.00000
      8       5.8214     -0.00000
      9       8.1875      0.00000
     10       8.4489      0.00000
     11       9.1509      0.00000
     12       9.7267      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7989      1.00000
      2      -5.7454      1.00000
      3      -2.5123      1.00000
      4       0.3736      1.00000
      5       1.7321      0.83777
      6       2.5891     -0.00000
      7       5.5756     -0.00000
      8       5.8214     -0.00000
      9       8.1875      0.00000
     10       8.4489      0.00000
     11       9.1509      0.00000
     12       9.7267      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7989      1.00000
      2      -5.7454      1.00000
      3      -2.5123      1.00000
      4       0.3736      1.00000
      5       1.7321      0.83777
      6       2.5891     -0.00000
      7       5.5756     -0.00000
      8       5.8214     -0.00000
      9       8.1875      0.00000
     10       8.4489      0.00000
     11       9.1509      0.00000
     12       9.7267      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -3.5117      1.00000
      3      -2.8127      1.00000
      4      -0.8504      1.00000
      5       0.0998      1.00000
      6       2.5720     -0.00000
      7       3.8535     -0.00000
      8       6.2234     -0.00000
      9       7.7655      0.00000
     10       9.3328      0.00000
     11       9.6127      0.00000
     12      10.9741      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -3.5117      1.00000
      3      -2.8127      1.00000
      4      -0.8504      1.00000
      5       0.0998      1.00000
      6       2.5720     -0.00000
      7       3.8535     -0.00000
      8       6.2235     -0.00000
      9       7.7655      0.00000
     10       9.3328      0.00000
     11       9.6127      0.00000
     12      10.9741      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -3.5117      1.00000
      3      -2.8127      1.00000
      4      -0.8504      1.00000
      5       0.0998      1.00000
      6       2.5720     -0.00000
      7       3.8535     -0.00000
      8       6.2234     -0.00000
      9       7.7655      0.00000
     10       9.3328      0.00000
     11       9.6127      0.00000
     12      10.9741      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0369      1.00000
      2      -9.0056      1.00000
      3      -5.7731      1.00000
      4      -1.6171      1.00000
      5       2.9914     -0.00000
      6       5.4769     -0.00000
      7       5.8221     -0.00000
      8       9.3863      0.00000
      9       9.7762      0.00000
     10      10.2694      0.00000
     11      10.2788      0.00000
     12      11.3890      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0369      1.00000
      2      -9.0056      1.00000
      3      -5.7731      1.00000
      4      -1.6171      1.00000
      5       2.9914     -0.00000
      6       5.4769     -0.00000
      7       5.8221     -0.00000
      8       9.3863      0.00000
      9       9.7762      0.00000
     10      10.2694      0.00000
     11      10.2788      0.00000
     12      11.3890      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0369      1.00000
      2      -9.0056      1.00000
      3      -5.7731      1.00000
      4      -1.6171      1.00000
      5       2.9914     -0.00000
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      7       5.8221     -0.00000
      8       9.3863      0.00000
      9       9.7762      0.00000
     10      10.2694      0.00000
     11      10.2788      0.00000
     12      11.3890      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
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      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
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      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
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      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
      6       5.8994     -0.00000
      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0427      1.00000
      2      -8.0040      1.00000
      3      -4.7607      1.00000
      4      -0.6257      1.00000
      5       3.7903     -0.00000
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      7       6.4613     -0.00000
      8       6.7890     -0.00000
      9       7.9190      0.00000
     10       8.5174      0.00000
     11      10.1355      0.00000
     12      10.2255      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
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      8       7.0530     -0.00000
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     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
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     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
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     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
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      8       7.0530     -0.00000
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     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
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      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5480      1.00000
      2      -6.4977      1.00000
      3      -3.2478      1.00000
      4       0.7816      1.00000
      5       2.4870     -0.00001
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      8       7.0530     -0.00000
      9       7.2784     -0.00000
     10       7.8438      0.00000
     11       8.1249      0.00000
     12       9.2875      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
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      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
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      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3472      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
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      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
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      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3473      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5481      1.00000
      2      -4.4907      1.00000
      3      -1.5082      1.00000
      4      -0.7816      1.00000
      5       1.1344      1.00001
      6       2.8709     -0.00000
      7       4.2282     -0.00000
      8       6.4710     -0.00000
      9       6.9721     -0.00000
     10       8.0627      0.00000
     11       8.6583      0.00000
     12       9.3472      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0548      1.00000
      2      -4.0423      1.00000
      3      -2.3104      1.00000
      4      -1.6292      1.00000
      5       1.2034      1.00006
      6       1.5781      1.03544
      7       5.1130     -0.00000
      8       5.1838     -0.00000
      9       6.5551     -0.00000
     10       8.2808      0.00000
     11       9.0156      0.00000
     12       9.3890      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0548      1.00000
      2      -4.0423      1.00000
      3      -2.3104      1.00000
      4      -1.6292      1.00000
      5       1.2034      1.00006
      6       1.5781      1.03544
      7       5.1130     -0.00000
      8       5.1838     -0.00000
      9       6.5551     -0.00000
     10       8.2808      0.00000
     11       9.0156      0.00000
     12       9.3890      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0548      1.00000
      2      -4.0423      1.00000
      3      -2.3104      1.00000
      4      -1.6292      1.00000
      5       1.2034      1.00006
      6       1.5781      1.03544
      7       5.1130     -0.00000
      8       5.1838     -0.00000
      9       6.5551     -0.00000
     10       8.2808      0.00000
     11       9.0156      0.00000
     12       9.3890      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7973      1.00000
      2      -6.7480      1.00000
      3      -3.4964      1.00000
      4       0.5895      1.00000
      5       4.3176     -0.00000
      6       4.6841     -0.00000
      7       5.4211     -0.00000
      8       6.2990     -0.00000
      9       7.0698     -0.00000
     10       7.4157      0.00000
     11       7.7190      0.00000
     12       9.6591      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7973      1.00000
      2      -6.7480      1.00000
      3      -3.4964      1.00000
      4       0.5895      1.00000
      5       4.3176     -0.00000
      6       4.6841     -0.00000
      7       5.4211     -0.00000
      8       6.2990     -0.00000
      9       7.0698     -0.00000
     10       7.4157      0.00000
     11       7.7190      0.00000
     12       9.6591      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7973      1.00000
      2      -6.7480      1.00000
      3      -3.4964      1.00000
      4       0.5895      1.00000
      5       4.3176     -0.00000
      6       4.6841     -0.00000
      7       5.4211     -0.00000
      8       6.2990     -0.00000
      9       7.0698     -0.00000
     10       7.4157      0.00000
     11       7.7190      0.00000
     12       9.6590      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0485      1.00000
      2      -4.9866      1.00000
      3      -1.7663      1.00000
      4       1.0912      1.00000
      5       2.3856     -0.00024
      6       3.2531     -0.00000
      7       3.8401     -0.00000
      8       5.6012     -0.00000
      9       6.4730     -0.00000
     10       6.7042     -0.00000
     11       8.5226      0.00000
     12       9.0334      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7949      1.00000
      2      -2.7550      1.00000
      3      -2.0738      1.00000
      4      -0.1132      1.00000
      5       0.8027      1.00000
      6       2.8410     -0.00000
      7       3.7568     -0.00000
      8       4.5899     -0.00000
      9       5.4920     -0.00000
     10       6.9134     -0.00000
     11       8.2989      0.00000
     12       8.5602      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0444      1.00000
      2      -2.9834      1.00000
      3      -0.1757      1.00000
      4       0.3294      1.00000
      5       0.9018      1.00000
      6       2.1531     -0.02036
      7       3.0400     -0.00000
      8       4.3375     -0.00000
      9       5.6163     -0.00000
     10       5.9231     -0.00000
     11       7.9734      0.00000
     12       9.0773      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0444      1.00000
      2      -2.9834      1.00000
      3      -0.1757      1.00000
      4       0.3294      1.00000
      5       0.9018      1.00000
      6       2.1531     -0.02036
      7       3.0400     -0.00000
      8       4.3375     -0.00000
      9       5.6163     -0.00000
     10       5.9231     -0.00000
     11       7.9734      0.00000
     12       9.0773      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0444      1.00000
      2      -2.9834      1.00000
      3      -0.1757      1.00000
      4       0.3294      1.00000
      5       0.9018      1.00000
      6       2.1531     -0.02036
      7       3.0400     -0.00000
      8       4.3375     -0.00000
      9       5.6163     -0.00000
     10       5.9231     -0.00000
     11       7.9734      0.00000
     12       9.0773      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5731      1.00000
      2      -2.5336      1.00000
      3      -0.8660      1.00000
      4      -0.1554      1.00000
      5       0.1288      1.00000
      6       1.8892      0.23100
      7       3.2236     -0.00000
      8       3.2368     -0.00000
      9       5.4992     -0.00000
     10       6.5531     -0.00000
     11       6.5960     -0.00000
     12       8.7104      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5731      1.00000
      2      -2.5336      1.00000
      3      -0.8660      1.00000
      4      -0.1554      1.00000
      5       0.1288      1.00000
      6       1.8892      0.23100
      7       3.2236     -0.00000
      8       3.2368     -0.00000
      9       5.4992     -0.00000
     10       6.5531     -0.00000
     11       6.5960     -0.00000
     12       8.7104      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5731      1.00000
      2      -2.5336      1.00000
      3      -0.8660      1.00000
      4      -0.1554      1.00000
      5       0.1288      1.00000
      6       1.8892      0.23100
      7       3.2236     -0.00000
      8       3.2368     -0.00000
      9       5.4992     -0.00000
     10       6.5531     -0.00000
     11       6.5960     -0.00000
     12       8.7104      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
  8.113  13.851   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.851  23.642   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.797  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.803  -0.000
  0.000   0.000   0.000  -0.000   5.471   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.851  23.642   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.797  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.803  -0.000
  0.000   0.000   0.000  -0.000   5.471   0.000  -0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
117.415 -62.703   0.000  -0.258  -0.000   0.000   0.005   0.000
-62.703  33.485  -0.000   0.129   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   2.067   0.000  -0.000  -0.321  -0.000   0.000
 -0.258   0.129   0.000   1.708   0.000  -0.000  -0.262  -0.000
 -0.000   0.000  -0.000   0.000   2.067   0.000  -0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
  0.005  -0.001  -0.000  -0.262  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.2443: real time     58.4568
    FORNL :  cpu time      0.1560: real time      0.1569
    FORCOR:  cpu time      1.1405: real time      1.1432
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.169E-06 0.766E-08 0.119E+03   -.922E-13 -.539E-13 -.119E+03   -.373E-06 -.112E-06 -.976E+00
   -.419E-06 0.655E-07 -.236E+00   0.139E-12 0.798E-13 0.202E+00   0.412E-06 -.908E-07 0.714E-01
   -.275E-06 -.783E-08 -.119E+03   -.444E-13 -.264E-13 0.118E+03   0.324E-06 0.919E-08 0.888E+00
 -----------------------------------------------------------------------------------------------
   -.362E-07 0.366E-06 0.136E-01   0.258E-14 -.536E-15 0.000E+00   0.364E-06 -.194E-06 -.164E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.046576
      2.85746      1.64976      2.34697        -0.000001     -0.000001      0.036764
      0.00000      0.00000      4.70886         0.000001      0.000001      0.009812
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.003572


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15033772 eV

  energy  without entropy=       -8.14911408  energy(sigma->0) =       -8.14992984
 
 d Force = 0.5053383E-03[ 0.362E-03, 0.649E-03]  d Energy = 0.5018971E-03 0.344E-05
 d Force = 0.1349513E+01[ 0.135E+01, 0.135E+01]  d Ewald  = 0.1349513E+01-0.186E-06


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


    POTLOK:  cpu time      1.1389: real time      1.1417


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.698E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.0350
 eigenvalue spectrum of G is 12.0350


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


    WAVPRE:  cpu time      0.0032: real time      0.0622
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0273: real time      0.0274
    POTLOK:  cpu time      1.1384: real time      1.1411
    EDDIAG:  cpu time    102.0451: real time    102.4362
    CHARGE:  cpu time      0.0888: real time      0.0892
 writing wavefunctions
     LOOP+:  cpu time   1407.8634: real time   1413.4708


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


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7852: real time      0.7867
    TRIAL :  cpu time    102.3416: real time    102.7377
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0896: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time    103.5766: real time    103.9790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2292068E-02  (-0.1101779E-02)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034186 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -322.20954886
  -exchange      EXHF   =        19.62737448
  -V(xc)+E(xc)   XCENC  =       -50.26792612
  PAW double counting   =     63102.46151962   -63041.88766159
  entropy T*S    EENTRO =        -0.00123605
  eigenvalues    EBANDS =       -31.90500220
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14803881 eV

  energy without entropy =       -8.14680276  energy(sigma->0) =       -8.14762679
  exchange ACFDT corr.  =        -0.00116280  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7846: real time      0.7861
    TRIAL :  cpu time    101.6646: real time    102.0585
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0889: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time    102.8956: real time    103.2924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9192810E-03  (-0.9682269E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034156 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -322.01971116
  -exchange      EXHF   =        19.62542727
  -V(xc)+E(xc)   XCENC  =       -50.26858675
  PAW double counting   =     63095.36687767   -63034.79301000
  entropy T*S    EENTRO =        -0.00121741
  eigenvalues    EBANDS =       -32.09317678
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14895809 eV

  energy without entropy =       -8.14774068  energy(sigma->0) =       -8.14855229
  exchange ACFDT corr.  =        -0.00115467  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3560
    SETDIJ:  cpu time      0.7854: real time      0.7868
    TRIAL :  cpu time    102.0622: real time    102.4582
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0906: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time    103.2957: real time    103.6947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7488349E-03  (-0.5628124E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034133 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.82562485
  -exchange      EXHF   =        19.62330277
  -V(xc)+E(xc)   XCENC  =       -50.26930935
  PAW double counting   =     63091.90311931   -63031.32922667
  entropy T*S    EENTRO =        -0.00120343
  eigenvalues    EBANDS =       -32.28520843
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14970693 eV

  energy without entropy =       -8.14850350  energy(sigma->0) =       -8.14930578
  exchange ACFDT corr.  =        -0.00114524  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7828: real time      0.7843
    TRIAL :  cpu time    102.4253: real time    102.8238
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0907: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time    103.6566: real time    104.0580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4236782E-03  (-0.2941396E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034119 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.72908261
  -exchange      EXHF   =        19.62201527
  -V(xc)+E(xc)   XCENC  =       -50.26977156
  PAW double counting   =     63096.69271872   -63036.11886741
  entropy T*S    EENTRO =        -0.00119608
  eigenvalues    EBANDS =       -32.38039731
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15013060 eV

  energy without entropy =       -8.14893453  energy(sigma->0) =       -8.14973191
  exchange ACFDT corr.  =        -0.00113841  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3560
    SETDIJ:  cpu time      0.7845: real time      0.7860
    TRIAL :  cpu time    102.1794: real time    102.5773
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0894: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    103.4108: real time    103.8117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2189245E-03  (-0.1503588E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034101 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.73039887
  -exchange      EXHF   =        19.62168037
  -V(xc)+E(xc)   XCENC  =       -50.26992622
  PAW double counting   =     63109.37521159   -63048.80139398
  entropy T*S    EENTRO =        -0.00119365
  eigenvalues    EBANDS =       -32.37878405
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15034953 eV

  energy without entropy =       -8.14915588  energy(sigma->0) =       -8.14995165
  exchange ACFDT corr.  =        -0.00113508  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3552: real time      0.3563
    SETDIJ:  cpu time      0.7861: real time      0.7875
    TRIAL :  cpu time    102.1175: real time    102.5127
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0896: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time    103.3509: real time    103.7491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111106E-03  (-0.7318835E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034072 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.77699260
  -exchange      EXHF   =        19.62192754
  -V(xc)+E(xc)   XCENC  =       -50.26987584
  PAW double counting   =     63127.32471062   -63066.75096600
  entropy T*S    EENTRO =        -0.00119330
  eigenvalues    EBANDS =       -32.33252844
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15046064 eV

  energy without entropy =       -8.14926734  energy(sigma->0) =       -8.15006287
  exchange ACFDT corr.  =        -0.00113423  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7847: real time      0.7863
    TRIAL :  cpu time    102.1904: real time    102.5849
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0896: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time    103.4221: real time    103.8196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5426480E-04  (-0.3858845E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034033 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.81942918
  -exchange      EXHF   =        19.62231612
  -V(xc)+E(xc)   XCENC  =       -50.26975722
  PAW double counting   =     63146.53095303   -63085.95725328
  entropy T*S    EENTRO =        -0.00119291
  eigenvalues    EBANDS =       -32.29060880
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15051490 eV

  energy without entropy =       -8.14932199  energy(sigma->0) =       -8.15011727
  exchange ACFDT corr.  =        -0.00113433  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3542: real time      0.3552
    SETDIJ:  cpu time      0.7839: real time      0.7853
    TRIAL :  cpu time    102.8724: real time    103.2669
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0889: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time    104.1018: real time    104.4993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3081282E-04  (-0.2497794E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033989 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.83820876
  -exchange      EXHF   =        19.62258518
  -V(xc)+E(xc)   XCENC  =       -50.26966624
  PAW double counting   =     63164.10634329   -63103.53267902
  entropy T*S    EENTRO =        -0.00119166
  eigenvalues    EBANDS =       -32.27218497
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15054572 eV

  energy without entropy =       -8.14935406  energy(sigma->0) =       -8.15014850
  exchange ACFDT corr.  =        -0.00113433  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7851: real time      0.7866
    TRIAL :  cpu time    102.0547: real time    102.4490
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0892: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time    103.2865: real time    103.6837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2045176E-04  (-0.1480718E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033941 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.83706884
  -exchange      EXHF   =        19.62267532
  -V(xc)+E(xc)   XCENC  =       -50.26963285
  PAW double counting   =     63179.03020451   -63118.45650902
  entropy T*S    EENTRO =        -0.00118963
  eigenvalues    EBANDS =       -32.27350135
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15056617 eV

  energy without entropy =       -8.14937654  energy(sigma->0) =       -8.15016962
  exchange ACFDT corr.  =        -0.00113383  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7847: real time      0.7862
    TRIAL :  cpu time    102.6170: real time    103.0068
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0894: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    103.8487: real time    104.2413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186103E-04  (-0.7930665E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033895 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.82795174
  -exchange      EXHF   =        19.62264728
  -V(xc)+E(xc)   XCENC  =       -50.26963965
  PAW double counting   =     63191.74502719   -63131.17136908
  entropy T*S    EENTRO =        -0.00118729
  eigenvalues    EBANDS =       -32.28256012
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15057803 eV

  energy without entropy =       -8.14939074  energy(sigma->0) =       -8.15018227
  exchange ACFDT corr.  =        -0.00113293  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3547: real time      0.3557
    SETDIJ:  cpu time      0.7840: real time      0.7855
    TRIAL :  cpu time    102.6258: real time    103.0093
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    102.1515: real time    102.5335
    CHARGE:  cpu time      0.0889: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time    206.0076: real time    206.7760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6293063E-05  (-0.4147884E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0033851 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.80856150
  -Hartree energ DENC   =      -321.82026109
  -exchange      EXHF   =        19.62253331
  -V(xc)+E(xc)   XCENC  =       -50.26966128
  PAW double counting   =     63202.69468743   -63142.12101938
  entropy T*S    EENTRO =        -0.00118502
  eigenvalues    EBANDS =       -32.29018391
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15058432 eV

  energy without entropy =       -8.14939930  energy(sigma->0) =       -8.15018932
  exchange ACFDT corr.  =        -0.00113187  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0253


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2454       2 -71.1029       3 -71.2523
 
 
 
 E-fermi :   1.8253     XC(G=0):  -4.4041     alpha+bet : -7.1006

 Fermi energy:         1.8253106942

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7609      1.00000
      2      -9.7445      1.00000
      3      -6.5367      1.00000
      4      -2.3593      1.00000
      5       2.3480     -0.00068
      6       4.8668     -0.00000
      7       5.2163     -0.00000
      8       9.0989      0.00000
      9       9.4178      0.00000
     10      15.0245      0.00000
     11      15.0249      0.00000
     12      15.1491      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5127      1.00000
      2      -9.4949      1.00000
      3      -6.2845      1.00000
      4      -2.1126      1.00000
      5       2.5598     -0.00000
      6       5.0704     -0.00000
      7       5.4184     -0.00000
      8       9.2672      0.00000
      9       9.6043      0.00000
     10      11.8425      0.00000
     11      13.2195      0.00000
     12      13.2867      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5127      1.00000
      2      -9.4949      1.00000
      3      -6.2845      1.00000
      4      -2.1126      1.00000
      5       2.5598     -0.00000
      6       5.0704     -0.00000
      7       5.4184     -0.00000
      8       9.2672      0.00000
      9       9.6043      0.00000
     10      11.8425      0.00000
     11      13.2195      0.00000
     12      13.2867      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5127      1.00000
      2      -9.4949      1.00000
      3      -6.2845      1.00000
      4      -2.1126      1.00000
      5       2.5598     -0.00000
      6       5.0704     -0.00000
      7       5.4184     -0.00000
      8       9.2672      0.00000
      9       9.6043      0.00000
     10      11.8425      0.00000
     11      13.2195      0.00000
     12      13.2867      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7676      1.00000
      2      -8.7451      1.00000
      3      -5.5265      1.00000
      4      -1.3695      1.00000
      5       3.1857     -0.00000
      6       5.6588     -0.00000
      7       6.0134     -0.00000
      8       7.9581      0.00000
      9       9.5344      0.00000
     10       9.9118      0.00000
     11      10.3291      0.00000
     12      11.6920      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7676      1.00000
      2      -8.7451      1.00000
      3      -5.5265      1.00000
      4      -1.3695      1.00000
      5       3.1857     -0.00000
      6       5.6588     -0.00000
      7       6.0134     -0.00000
      8       7.9581      0.00000
      9       9.5344      0.00000
     10       9.9118      0.00000
     11      10.3291      0.00000
     12      11.6920      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7676      1.00000
      2      -8.7451      1.00000
      3      -5.5265      1.00000
      4      -1.3695      1.00000
      5       3.1857     -0.00000
      6       5.6588     -0.00000
      7       6.0134     -0.00000
      8       7.9581      0.00000
      9       9.5344      0.00000
     10       9.9118      0.00000
     11      10.3291      0.00000
     12      11.6920      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5239      1.00000
      2      -7.4923      1.00000
      3      -4.2616      1.00000
      4      -0.1408      1.00000
      5       3.7819     -0.00000
      6       4.5865     -0.00000
      7       6.0302     -0.00000
      8       6.7690     -0.00000
      9       7.0772     -0.00000
     10       8.7683      0.00000
     11      10.5300      0.00000
     12      10.7919      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5239      1.00000
      2      -7.4923      1.00000
      3      -4.2616      1.00000
      4      -0.1408      1.00000
      5       3.7819     -0.00000
      6       4.5865     -0.00000
      7       6.0302     -0.00000
      8       6.7690     -0.00000
      9       7.0772     -0.00000
     10       8.7683      0.00000
     11      10.5300      0.00000
     12      10.7919      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5239      1.00000
      2      -7.4923      1.00000
      3      -4.2616      1.00000
      4      -0.1408      1.00000
      5       3.7819     -0.00000
      6       4.5865     -0.00000
      7       6.0302     -0.00000
      8       6.7690     -0.00000
      9       7.0772     -0.00000
     10       8.7683      0.00000
     11      10.5300      0.00000
     12      10.7919      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7778      1.00000
      2      -5.7348      1.00000
      3      -2.5177      1.00000
      4       0.3924      1.00000
      5       1.7338      0.84357
      6       2.5985     -0.00000
      7       5.5698     -0.00000
      8       5.8098     -0.00000
      9       8.1828      0.00000
     10       8.4459      0.00000
     11       9.1524      0.00000
     12       9.7470      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7778      1.00000
      2      -5.7348      1.00000
      3      -2.5177      1.00000
      4       0.3924      1.00000
      5       1.7338      0.84358
      6       2.5985     -0.00000
      7       5.5698     -0.00000
      8       5.8098     -0.00000
      9       8.1828      0.00000
     10       8.4459      0.00000
     11       9.1524      0.00000
     12       9.7470      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7778      1.00000
      2      -5.7348      1.00000
      3      -2.5177      1.00000
      4       0.3924      1.00000
      5       1.7338      0.84357
      6       2.5985     -0.00000
      7       5.5698     -0.00000
      8       5.8098     -0.00000
      9       8.1828      0.00000
     10       8.4459      0.00000
     11       9.1524      0.00000
     12       9.7470      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5252      1.00000
      2      -3.5004      1.00000
      3      -2.7917      1.00000
      4      -0.8431      1.00000
      5       0.0966      1.00000
      6       2.5664     -0.00000
      7       3.8522     -0.00000
      8       6.2218     -0.00000
      9       7.7568      0.00000
     10       9.3531      0.00000
     11       9.6126      0.00000
     12      10.9848      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5252      1.00000
      2      -3.5004      1.00000
      3      -2.7917      1.00000
      4      -0.8431      1.00000
      5       0.0966      1.00000
      6       2.5664     -0.00000
      7       3.8522     -0.00000
      8       6.2218     -0.00000
      9       7.7568      0.00000
     10       9.3531      0.00000
     11       9.6126      0.00000
     12      10.9848      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5252      1.00000
      2      -3.5004      1.00000
      3      -2.7917      1.00000
      4      -0.8431      1.00000
      5       0.0966      1.00000
      6       2.5664     -0.00000
      7       3.8522     -0.00000
      8       6.2218     -0.00000
      9       7.7568      0.00000
     10       9.3531      0.00000
     11       9.6126      0.00000
     12      10.9848      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0160      1.00000
      2      -8.9952      1.00000
      3      -5.7793      1.00000
      4      -1.6173      1.00000
      5       2.9799     -0.00000
      6       5.4714     -0.00000
      7       5.8194     -0.00000
      8       9.3896      0.00000
      9       9.7873      0.00000
     10      10.2790      0.00000
     11      10.2862      0.00000
     12      11.3999      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0160      1.00000
      2      -8.9952      1.00000
      3      -5.7793      1.00000
      4      -1.6173      1.00000
      5       2.9799     -0.00000
      6       5.4714     -0.00000
      7       5.8194     -0.00000
      8       9.3896      0.00000
      9       9.7873      0.00000
     10      10.2790      0.00000
     11      10.2862      0.00000
     12      11.3999      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0160      1.00000
      2      -8.9952      1.00000
      3      -5.7793      1.00000
      4      -1.6173      1.00000
      5       2.9799     -0.00000
      6       5.4714     -0.00000
      7       5.8194     -0.00000
      8       9.3896      0.00000
      9       9.7873      0.00000
     10      10.2790      0.00000
     11      10.2862      0.00000
     12      11.3999      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0326      1.00000
      2      -4.0216      1.00000
      3      -2.2981      1.00000
      4      -1.6203      1.00000
      5       1.1979      1.00004
      6       1.5719      1.03525
      7       5.1147     -0.00000
      8       5.1816     -0.00000
      9       6.5725     -0.00000
     10       8.2867      0.00000
     11       9.0057      0.00000
     12       9.3808      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0326      1.00000
      2      -4.0216      1.00000
      3      -2.2981      1.00000
      4      -1.6203      1.00000
      5       1.1979      1.00004
      6       1.5719      1.03525
      7       5.1147     -0.00000
      8       5.1816     -0.00000
      9       6.5725     -0.00000
     10       8.2867      0.00000
     11       9.0058      0.00000
     12       9.3807      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0326      1.00000
      2      -4.0216      1.00000
      3      -2.2981      1.00000
      4      -1.6203      1.00000
      5       1.1979      1.00004
      6       1.5719      1.03525
      7       5.1147     -0.00000
      8       5.1816     -0.00000
      9       6.5725     -0.00000
     10       8.2867      0.00000
     11       9.0057      0.00000
     12       9.3808      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7762      1.00000
      2      -6.7375      1.00000
      3      -3.5025      1.00000
      4       0.5895      1.00000
      5       4.3254     -0.00000
      6       4.7040     -0.00000
      7       5.4226     -0.00000
      8       6.3104     -0.00000
      9       7.0765     -0.00000
     10       7.4103      0.00000
     11       7.7147      0.00000
     12       9.6495      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7762      1.00000
      2      -6.7375      1.00000
      3      -3.5025      1.00000
      4       0.5895      1.00000
      5       4.3254     -0.00000
      6       4.7040     -0.00000
      7       5.4226     -0.00000
      8       6.3104     -0.00000
      9       7.0765     -0.00000
     10       7.4103      0.00000
     11       7.7147      0.00000
     12       9.6520      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7762      1.00000
      2      -6.7375      1.00000
      3      -3.5025      1.00000
      4       0.5895      1.00000
      5       4.3254     -0.00000
      6       4.7040     -0.00000
      7       5.4226     -0.00000
      8       6.3104     -0.00000
      9       7.0765     -0.00000
     10       7.4103      0.00000
     11       7.7147      0.00000
     12       9.6519      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0230      1.00000
      2      -2.9723      1.00000
      3      -0.1688      1.00000
      4       0.3507      1.00000
      5       0.9110      1.00000
      6       2.1648     -0.01856
      7       3.0470     -0.00000
      8       4.3372     -0.00000
      9       5.6099     -0.00000
     10       5.9159     -0.00000
     11       7.9622      0.00000
     12       9.0742      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0230      1.00000
      2      -2.9723      1.00000
      3      -0.1688      1.00000
      4       0.3507      1.00000
      5       0.9110      1.00000
      6       2.1648     -0.01856
      7       3.0470     -0.00000
      8       4.3372     -0.00000
      9       5.6099     -0.00000
     10       5.9159     -0.00000
     11       7.9622      0.00000
     12       9.0742      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0230      1.00000
      2      -2.9723      1.00000
      3      -0.1688      1.00000
      4       0.3507      1.00000
      5       0.9110      1.00000
      6       2.1648     -0.01856
      7       3.0470     -0.00000
      8       4.3372     -0.00000
      9       5.6099     -0.00000
     10       5.9159     -0.00000
     11       7.9622      0.00000
     12       9.0742      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5513      1.00000
      2      -2.5125      1.00000
      3      -0.8531      1.00000
      4      -0.1446      1.00000
      5       0.1479      1.00000
      6       1.8949      0.22363
      7       3.2173     -0.00000
      8       3.2347     -0.00000
      9       5.4932     -0.00000
     10       6.5507     -0.00000
     11       6.5949     -0.00000
     12       8.7066      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5513      1.00000
      2      -2.5125      1.00000
      3      -0.8531      1.00000
      4      -0.1446      1.00000
      5       0.1479      1.00000
      6       1.8949      0.22363
      7       3.2173     -0.00000
      8       3.2347     -0.00000
      9       5.4932     -0.00000
     10       6.5507     -0.00000
     11       6.5949     -0.00000
     12       8.7066      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5513      1.00000
      2      -2.5125      1.00000
      3      -0.8531      1.00000
      4      -0.1446      1.00000
      5       0.1479      1.00000
      6       1.8949      0.22363
      7       3.2173     -0.00000
      8       3.2347     -0.00000
      9       5.4932     -0.00000
     10       6.5507     -0.00000
     11       6.5949     -0.00000
     12       8.7066      0.00000
 Fermi energy:         1.8253106942

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7609      1.00000
      2      -9.7445      1.00000
      3      -6.5367      1.00000
      4      -2.3593      1.00000
      5       2.3480     -0.00068
      6       4.8668     -0.00000
      7       5.2163     -0.00000
      8       9.0989      0.00000
      9       9.4178      0.00000
     10      15.0245      0.00000
     11      15.0252      0.00000
     12      15.1491      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5127      1.00000
      2      -9.4949      1.00000
      3      -6.2845      1.00000
      4      -2.1126      1.00000
      5       2.5598     -0.00000
      6       5.0704     -0.00000
      7       5.4184     -0.00000
      8       9.2672      0.00000
      9       9.6043      0.00000
     10      11.8425      0.00000
     11      13.2195      0.00000
     12      13.2867      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5127      1.00000
      2      -9.4949      1.00000
      3      -6.2845      1.00000
      4      -2.1126      1.00000
      5       2.5598     -0.00000
      6       5.0704     -0.00000
      7       5.4184     -0.00000
      8       9.2672      0.00000
      9       9.6043      0.00000
     10      11.8425      0.00000
     11      13.2195      0.00000
     12      13.2867      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5127      1.00000
      2      -9.4949      1.00000
      3      -6.2845      1.00000
      4      -2.1126      1.00000
      5       2.5598     -0.00000
      6       5.0704     -0.00000
      7       5.4184     -0.00000
      8       9.2672      0.00000
      9       9.6043      0.00000
     10      11.8425      0.00000
     11      13.2195      0.00000
     12      13.2867      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7676      1.00000
      2      -8.7451      1.00000
      3      -5.5265      1.00000
      4      -1.3695      1.00000
      5       3.1857     -0.00000
      6       5.6588     -0.00000
      7       6.0134     -0.00000
      8       7.9581      0.00000
      9       9.5344      0.00000
     10       9.9118      0.00000
     11      10.3291      0.00000
     12      11.6920      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7676      1.00000
      2      -8.7451      1.00000
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      6       5.6588     -0.00000
      7       6.0134     -0.00000
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      9       9.5344      0.00000
     10       9.9118      0.00000
     11      10.3291      0.00000
     12      11.6920      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7676      1.00000
      2      -8.7451      1.00000
      3      -5.5265      1.00000
      4      -1.3695      1.00000
      5       3.1857     -0.00000
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      8       7.9581      0.00000
      9       9.5344      0.00000
     10       9.9118      0.00000
     11      10.3291      0.00000
     12      11.6920      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5239      1.00000
      2      -7.4923      1.00000
      3      -4.2616      1.00000
      4      -0.1408      1.00000
      5       3.7819     -0.00000
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      7       6.0302     -0.00000
      8       6.7690     -0.00000
      9       7.0772     -0.00000
     10       8.7683      0.00000
     11      10.5300      0.00000
     12      10.7919      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5239      1.00000
      2      -7.4923      1.00000
      3      -4.2616      1.00000
      4      -0.1408      1.00000
      5       3.7819     -0.00000
      6       4.5865     -0.00000
      7       6.0302     -0.00000
      8       6.7690     -0.00000
      9       7.0772     -0.00000
     10       8.7683      0.00000
     11      10.5300      0.00000
     12      10.7919      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5239      1.00000
      2      -7.4923      1.00000
      3      -4.2616      1.00000
      4      -0.1408      1.00000
      5       3.7819     -0.00000
      6       4.5865     -0.00000
      7       6.0302     -0.00000
      8       6.7690     -0.00000
      9       7.0772     -0.00000
     10       8.7683      0.00000
     11      10.5300      0.00000
     12      10.7919      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7778      1.00000
      2      -5.7348      1.00000
      3      -2.5177      1.00000
      4       0.3924      1.00000
      5       1.7338      0.84357
      6       2.5985     -0.00000
      7       5.5698     -0.00000
      8       5.8098     -0.00000
      9       8.1828      0.00000
     10       8.4459      0.00000
     11       9.1524      0.00000
     12       9.7470      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7778      1.00000
      2      -5.7348      1.00000
      3      -2.5177      1.00000
      4       0.3924      1.00000
      5       1.7338      0.84358
      6       2.5985     -0.00000
      7       5.5698     -0.00000
      8       5.8098     -0.00000
      9       8.1828      0.00000
     10       8.4459      0.00000
     11       9.1524      0.00000
     12       9.7470      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7778      1.00000
      2      -5.7348      1.00000
      3      -2.5177      1.00000
      4       0.3924      1.00000
      5       1.7338      0.84357
      6       2.5985     -0.00000
      7       5.5698     -0.00000
      8       5.8098     -0.00000
      9       8.1828      0.00000
     10       8.4459      0.00000
     11       9.1524      0.00000
     12       9.7470      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5252      1.00000
      2      -3.5004      1.00000
      3      -2.7917      1.00000
      4      -0.8431      1.00000
      5       0.0966      1.00000
      6       2.5664     -0.00000
      7       3.8522     -0.00000
      8       6.2218     -0.00000
      9       7.7568      0.00000
     10       9.3531      0.00000
     11       9.6126      0.00000
     12      10.9848      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5252      1.00000
      2      -3.5004      1.00000
      3      -2.7917      1.00000
      4      -0.8431      1.00000
      5       0.0966      1.00000
      6       2.5664     -0.00000
      7       3.8522     -0.00000
      8       6.2218     -0.00000
      9       7.7568      0.00000
     10       9.3531      0.00000
     11       9.6126      0.00000
     12      10.9848      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5252      1.00000
      2      -3.5004      1.00000
      3      -2.7917      1.00000
      4      -0.8431      1.00000
      5       0.0966      1.00000
      6       2.5664     -0.00000
      7       3.8522     -0.00000
      8       6.2218     -0.00000
      9       7.7568      0.00000
     10       9.3531      0.00000
     11       9.6126      0.00000
     12      10.9848      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0160      1.00000
      2      -8.9952      1.00000
      3      -5.7793      1.00000
      4      -1.6173      1.00000
      5       2.9799     -0.00000
      6       5.4714     -0.00000
      7       5.8194     -0.00000
      8       9.3896      0.00000
      9       9.7873      0.00000
     10      10.2790      0.00000
     11      10.2862      0.00000
     12      11.3999      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0160      1.00000
      2      -8.9952      1.00000
      3      -5.7793      1.00000
      4      -1.6173      1.00000
      5       2.9799     -0.00000
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      7       5.8194     -0.00000
      8       9.3896      0.00000
      9       9.7873      0.00000
     10      10.2790      0.00000
     11      10.2862      0.00000
     12      11.3999      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0160      1.00000
      2      -8.9952      1.00000
      3      -5.7793      1.00000
      4      -1.6173      1.00000
      5       2.9799     -0.00000
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      7       5.8194     -0.00000
      8       9.3896      0.00000
      9       9.7873      0.00000
     10      10.2790      0.00000
     11      10.2862      0.00000
     12      11.3999      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
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      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
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      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
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      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
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      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -7.9936      1.00000
      3      -4.7669      1.00000
      4      -0.6260      1.00000
      5       3.7803     -0.00000
      6       5.9088     -0.00000
      7       6.4617     -0.00000
      8       6.7902     -0.00000
      9       7.9286      0.00000
     10       8.5356      0.00000
     11      10.1405      0.00000
     12      10.2200      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
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      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
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      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5268      1.00000
      2      -6.4871      1.00000
      3      -3.2538      1.00000
      4       0.7828      1.00000
      5       2.5056     -0.00001
      6       4.3604     -0.00000
      7       5.2351     -0.00000
      8       7.0589     -0.00000
      9       7.2774     -0.00000
     10       7.8409      0.00000
     11       8.1276      0.00000
     12       9.2952      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
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      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
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      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5268      1.00000
      2      -4.4799      1.00000
      3      -1.5028      1.00000
      4      -0.7712      1.00000
      5       1.1438      1.00001
      6       2.8708     -0.00000
      7       4.2226     -0.00000
      8       6.4766     -0.00000
      9       6.9742     -0.00000
     10       8.0617      0.00000
     11       8.6660      0.00000
     12       9.3432      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0326      1.00000
      2      -4.0216      1.00000
      3      -2.2981      1.00000
      4      -1.6203      1.00000
      5       1.1979      1.00004
      6       1.5719      1.03525
      7       5.1147     -0.00000
      8       5.1816     -0.00000
      9       6.5725     -0.00000
     10       8.2867      0.00000
     11       9.0057      0.00000
     12       9.3808      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0326      1.00000
      2      -4.0216      1.00000
      3      -2.2981      1.00000
      4      -1.6203      1.00000
      5       1.1979      1.00004
      6       1.5719      1.03525
      7       5.1147     -0.00000
      8       5.1816     -0.00000
      9       6.5725     -0.00000
     10       8.2867      0.00000
     11       9.0058      0.00000
     12       9.3807      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0326      1.00000
      2      -4.0216      1.00000
      3      -2.2981      1.00000
      4      -1.6203      1.00000
      5       1.1979      1.00004
      6       1.5719      1.03525
      7       5.1147     -0.00000
      8       5.1816     -0.00000
      9       6.5725     -0.00000
     10       8.2867      0.00000
     11       9.0057      0.00000
     12       9.3808      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7762      1.00000
      2      -6.7375      1.00000
      3      -3.5025      1.00000
      4       0.5895      1.00000
      5       4.3254     -0.00000
      6       4.7040     -0.00000
      7       5.4226     -0.00000
      8       6.3104     -0.00000
      9       7.0765     -0.00000
     10       7.4103      0.00000
     11       7.7147      0.00000
     12       9.6520      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7762      1.00000
      2      -6.7375      1.00000
      3      -3.5025      1.00000
      4       0.5895      1.00000
      5       4.3254     -0.00000
      6       4.7040     -0.00000
      7       5.4226     -0.00000
      8       6.3104     -0.00000
      9       7.0765     -0.00000
     10       7.4103      0.00000
     11       7.7147      0.00000
     12       9.6520      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7762      1.00000
      2      -6.7375      1.00000
      3      -3.5025      1.00000
      4       0.5895      1.00000
      5       4.3254     -0.00000
      6       4.7040     -0.00000
      7       5.4226     -0.00000
      8       6.3104     -0.00000
      9       7.0765     -0.00000
     10       7.4103      0.00000
     11       7.7147      0.00000
     12       9.6520      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0273      1.00000
      2      -4.9759      1.00000
      3      -1.7714      1.00000
      4       1.1100      1.00000
      5       2.3887     -0.00025
      6       3.2634     -0.00000
      7       3.8581     -0.00000
      8       5.6074     -0.00000
      9       6.4671     -0.00000
     10       6.6947     -0.00000
     11       8.5156      0.00000
     12       9.0280      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7735      1.00000
      2      -2.7436      1.00000
      3      -2.0528      1.00000
      4      -0.1058      1.00000
      5       0.8007      1.00000
      6       2.8494     -0.00000
      7       3.7616     -0.00000
      8       4.5905     -0.00000
      9       5.4999     -0.00000
     10       6.9115     -0.00000
     11       8.2915      0.00000
     12       8.5496      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0230      1.00000
      2      -2.9723      1.00000
      3      -0.1688      1.00000
      4       0.3507      1.00000
      5       0.9110      1.00000
      6       2.1648     -0.01856
      7       3.0470     -0.00000
      8       4.3372     -0.00000
      9       5.6099     -0.00000
     10       5.9159     -0.00000
     11       7.9622      0.00000
     12       9.0742      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0230      1.00000
      2      -2.9723      1.00000
      3      -0.1688      1.00000
      4       0.3507      1.00000
      5       0.9110      1.00000
      6       2.1648     -0.01856
      7       3.0470     -0.00000
      8       4.3372     -0.00000
      9       5.6099     -0.00000
     10       5.9159     -0.00000
     11       7.9622      0.00000
     12       9.0742      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0230      1.00000
      2      -2.9723      1.00000
      3      -0.1688      1.00000
      4       0.3507      1.00000
      5       0.9110      1.00000
      6       2.1648     -0.01856
      7       3.0470     -0.00000
      8       4.3372     -0.00000
      9       5.6099     -0.00000
     10       5.9159     -0.00000
     11       7.9622      0.00000
     12       9.0742      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5513      1.00000
      2      -2.5125      1.00000
      3      -0.8531      1.00000
      4      -0.1446      1.00000
      5       0.1479      1.00000
      6       1.8949      0.22363
      7       3.2173     -0.00000
      8       3.2347     -0.00000
      9       5.4932     -0.00000
     10       6.5507     -0.00000
     11       6.5949     -0.00000
     12       8.7066      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5513      1.00000
      2      -2.5125      1.00000
      3      -0.8531      1.00000
      4      -0.1446      1.00000
      5       0.1479      1.00000
      6       1.8949      0.22363
      7       3.2173     -0.00000
      8       3.2347     -0.00000
      9       5.4932     -0.00000
     10       6.5507     -0.00000
     11       6.5949     -0.00000
     12       8.7066      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5513      1.00000
      2      -2.5125      1.00000
      3      -0.8531      1.00000
      4      -0.1446      1.00000
      5       0.1479      1.00000
      6       1.8949      0.22363
      7       3.2173     -0.00000
      8       3.2347     -0.00000
      9       5.4932     -0.00000
     10       6.5507     -0.00000
     11       6.5949     -0.00000
     12       8.7066      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
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
117.459 -62.725   0.000  -0.276  -0.000  -0.000   0.008   0.000
-62.725  33.497  -0.000   0.138   0.000   0.000  -0.003  -0.000
  0.000  -0.000   2.066   0.000  -0.000  -0.321  -0.000   0.000
 -0.276   0.138   0.000   1.697  -0.000  -0.000  -0.260   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
  0.008  -0.003  -0.000  -0.260  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000   0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.4161: real time     58.6318
    FORNL :  cpu time      0.1552: real time      0.1561
    FORCOR:  cpu time      1.1388: real time      1.1412
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.441E-06 0.156E-06 0.119E+03   -.858E-13 -.526E-13 -.118E+03   -.468E-06 -.165E-06 -.935E+00
   -.628E-06 -.350E-07 -.150E+00   0.129E-12 0.800E-13 0.128E+00   0.546E-06 -.330E-07 0.445E-01
   -.227E-06 0.118E-07 -.119E+03   -.403E-13 -.279E-13 0.118E+03   0.380E-06 0.413E-07 0.878E+00
 -----------------------------------------------------------------------------------------------
   0.666E-06 0.776E-06 0.950E-02   0.258E-14 -.536E-15 0.000E+00   0.458E-06 -.156E-06 -.120E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.017419
      2.85746      1.64976      2.35473         0.000002      0.000001      0.022421
      0.00000      0.00000      4.71888        -0.000000     -0.000000     -0.005002
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.003129


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15058432 eV

  energy  without entropy=       -8.14939930  energy(sigma->0) =       -8.15018932
 
 d Force = 0.2537567E-03[ 0.124E-03, 0.384E-03]  d Energy = 0.2466038E-03 0.715E-05
 d Force = 0.1187722E+01[ 0.119E+01, 0.119E+01]  d Ewald  = 0.1187723E+01-0.214E-06


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


    POTLOK:  cpu time      1.1385: real time      1.1412


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.255E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.6673
 eigenvalue spectrum of G is 12.6673


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


    WAVPRE:  cpu time      0.0032: real time      0.0642
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0271: real time      0.0272
    POTLOK:  cpu time      1.1382: real time      1.1406
    EDDIAG:  cpu time    101.8973: real time    102.2792
    CHARGE:  cpu time      0.0885: real time      0.0889
 writing wavefunctions
     LOOP+:  cpu time   1405.2410: real time   1410.7863


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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7852: real time      0.7866
    TRIAL :  cpu time    102.0844: real time    102.4673
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0887: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time    103.3172: real time    103.7091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7836651E-03  (-0.3392586E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034308 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.45082774
  -exchange      EXHF   =        19.61896617
  -V(xc)+E(xc)   XCENC  =       -50.27087562
  PAW double counting   =     63176.00279210   -63115.42867363
  entropy T*S    EENTRO =        -0.00119300
  eigenvalues    EBANDS =       -32.04182292
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14979436 eV

  energy without entropy =       -8.14860136  energy(sigma->0) =       -8.14939670
  exchange ACFDT corr.  =        -0.00113453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7844: real time      0.7859
    TRIAL :  cpu time    102.0785: real time    102.4610
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0893: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time    103.3099: real time    103.6952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2884469E-03  (-0.3158717E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034275 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.35046339
  -exchange      EXHF   =        19.61794106
  -V(xc)+E(xc)   XCENC  =       -50.27122079
  PAW double counting   =     63175.42965546   -63114.85555415
  entropy T*S    EENTRO =        -0.00118328
  eigenvalues    EBANDS =       -32.14109656
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15008281 eV

  energy without entropy =       -8.14889953  energy(sigma->0) =       -8.14968839
  exchange ACFDT corr.  =        -0.00113031  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3548: real time      0.3558
    SETDIJ:  cpu time      0.7856: real time      0.7870
    TRIAL :  cpu time    102.8784: real time    103.2663
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0905: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time    104.1120: real time    104.5027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2487707E-03  (-0.1893445E-03)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034250 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.24776395
  -exchange      EXHF   =        19.61682041
  -V(xc)+E(xc)   XCENC  =       -50.27159988
  PAW double counting   =     63177.71855402   -63117.14445931
  entropy T*S    EENTRO =        -0.00117610
  eigenvalues    EBANDS =       -32.24254817
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15033158 eV

  energy without entropy =       -8.14915548  energy(sigma->0) =       -8.14993955
  exchange ACFDT corr.  =        -0.00112544  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3552: real time      0.3563
    SETDIJ:  cpu time      0.7847: real time      0.7862
    TRIAL :  cpu time    102.6929: real time    103.0848
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0905: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time    103.9260: real time    104.3209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443017E-03  (-0.9911082E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034231 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.19652053
  -exchange      EXHF   =        19.61613884
  -V(xc)+E(xc)   XCENC  =       -50.27184500
  PAW double counting   =     63183.59624551   -63123.02211707
  entropy T*S    EENTRO =        -0.00117244
  eigenvalues    EBANDS =       -32.29305010
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15047588 eV

  energy without entropy =       -8.14930344  energy(sigma->0) =       -8.15008507
  exchange ACFDT corr.  =        -0.00112196  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7879: real time      0.7894
    TRIAL :  cpu time    102.8080: real time    103.1965
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0891: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time    104.0425: real time    104.4340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7444076E-04  (-0.4991963E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034218 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.19691856
  -exchange      EXHF   =        19.61596036
  -V(xc)+E(xc)   XCENC  =       -50.27192813
  PAW double counting   =     63193.06737293   -63132.49329212
  entropy T*S    EENTRO =        -0.00117136
  eigenvalues    EBANDS =       -32.29242093
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15055032 eV

  energy without entropy =       -8.14937896  energy(sigma->0) =       -8.15015987
  exchange ACFDT corr.  =        -0.00112030  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3543: real time      0.3554
    SETDIJ:  cpu time      0.7845: real time      0.7860
    TRIAL :  cpu time    102.3852: real time    102.7760
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0894: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    103.6162: real time    104.0099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3725776E-04  (-0.2479551E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034204 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.22119626
  -exchange      EXHF   =        19.61609105
  -V(xc)+E(xc)   XCENC  =       -50.27190465
  PAW double counting   =     63203.76350982   -63143.18950349
  entropy T*S    EENTRO =        -0.00117135
  eigenvalues    EBANDS =       -32.26826126
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15058758 eV

  energy without entropy =       -8.14941623  energy(sigma->0) =       -8.15019713
  exchange ACFDT corr.  =        -0.00111993  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3541: real time      0.3551
    SETDIJ:  cpu time      0.7831: real time      0.7846
    TRIAL :  cpu time    102.5470: real time    102.9358
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0893: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time    103.7762: real time    104.1679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886105E-04  (-0.1362234E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034184 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.24341382
  -exchange      EXHF   =        19.61629722
  -V(xc)+E(xc)   XCENC  =       -50.27184334
  PAW double counting   =     63214.12079096   -63153.54680707
  entropy T*S    EENTRO =        -0.00117130
  eigenvalues    EBANDS =       -32.24630760
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15060644 eV

  energy without entropy =       -8.14943515  energy(sigma->0) =       -8.15021601
  exchange ACFDT corr.  =        -0.00112005  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7896: real time      0.7910
    TRIAL :  cpu time    102.8212: real time    103.2122
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0895: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time    104.0580: real time    104.4519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101676E-04  (-0.8584326E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034160 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.25332928
  -exchange      EXHF   =        19.61644082
  -V(xc)+E(xc)   XCENC  =       -50.27179595
  PAW double counting   =     63223.29448400   -63162.72050790
  entropy T*S    EENTRO =        -0.00117076
  eigenvalues    EBANDS =       -32.23658642
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15061746 eV

  energy without entropy =       -8.14944670  energy(sigma->0) =       -8.15022721
  exchange ACFDT corr.  =        -0.00112010  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3551: real time      0.3562
    SETDIJ:  cpu time      0.7848: real time      0.7863
    TRIAL :  cpu time    102.5680: real time    102.9565
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    102.7727: real time    103.1542
    CHARGE:  cpu time      0.0893: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    206.5727: real time    207.3457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7063273E-05  (-0.5059271E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034134 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19595235
  -Hartree energ DENC   =      -321.25286064
  -exchange      EXHF   =        19.61647628
  -V(xc)+E(xc)   XCENC  =       -50.27177787
  PAW double counting   =     63231.17596652   -63170.60199782
  entropy T*S    EENTRO =        -0.00116979
  eigenvalues    EBANDS =       -32.23712244
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15062452 eV

  energy without entropy =       -8.14945474  energy(sigma->0) =       -8.15023459
  exchange ACFDT corr.  =        -0.00111989  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9861


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2466       2 -71.0972       3 -71.2486
 
 
 
 E-fermi :   1.8270     XC(G=0):  -4.4049     alpha+bet : -7.1006

 Fermi energy:         1.8270455350

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7485      1.00000
      2      -9.7387      1.00000
      3      -6.5393      1.00000
      4      -2.3588      1.00000
      5       2.3420     -0.00082
      6       4.8633     -0.00000
      7       5.2137     -0.00000
      8       9.0942      0.00000
      9       9.4183      0.00000
     10      15.0364      0.00000
     11      15.0369      0.00000
     12      15.1610      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5002      1.00000
      2      -9.4891      1.00000
      3      -6.2871      1.00000
      4      -2.1122      1.00000
      5       2.5538     -0.00000
      6       5.0670     -0.00000
      7       5.4158     -0.00000
      8       9.2629      0.00000
      9       9.6048      0.00000
     10      11.8537      0.00000
     11      13.2315      0.00000
     12      13.2919      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5002      1.00000
      2      -9.4891      1.00000
      3      -6.2871      1.00000
      4      -2.1122      1.00000
      5       2.5538     -0.00000
      6       5.0670     -0.00000
      7       5.4158     -0.00000
      8       9.2629      0.00000
      9       9.6048      0.00000
     10      11.8537      0.00000
     11      13.2315      0.00000
     12      13.2919      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5002      1.00000
      2      -9.4891      1.00000
      3      -6.2871      1.00000
      4      -2.1122      1.00000
      5       2.5538     -0.00000
      6       5.0670     -0.00000
      7       5.4158     -0.00000
      8       9.2629      0.00000
      9       9.6048      0.00000
     10      11.8537      0.00000
     11      13.2315      0.00000
     12      13.2919      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7551      1.00000
      2      -8.7393      1.00000
      3      -5.5291      1.00000
      4      -1.3691      1.00000
      5       3.1799     -0.00000
      6       5.6557     -0.00000
      7       6.0111     -0.00000
      8       7.9691      0.00000
      9       9.5384      0.00000
     10       9.9082      0.00000
     11      10.3304      0.00000
     12      11.7040      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7551      1.00000
      2      -8.7393      1.00000
      3      -5.5291      1.00000
      4      -1.3691      1.00000
      5       3.1799     -0.00000
      6       5.6557     -0.00000
      7       6.0111     -0.00000
      8       7.9691      0.00000
      9       9.5384      0.00000
     10       9.9082      0.00000
     11      10.3304      0.00000
     12      11.7040      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7551      1.00000
      2      -8.7393      1.00000
      3      -5.5291      1.00000
      4      -1.3691      1.00000
      5       3.1799     -0.00000
      6       5.6557     -0.00000
      7       6.0111     -0.00000
      8       7.9691      0.00000
      9       9.5384      0.00000
     10       9.9082      0.00000
     11      10.3304      0.00000
     12      11.7040      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5114      1.00000
      2      -7.4865      1.00000
      3      -4.2642      1.00000
      4      -0.1403      1.00000
      5       3.7873     -0.00000
      6       4.5874     -0.00000
      7       6.0353     -0.00000
      8       6.7660     -0.00000
      9       7.0746     -0.00000
     10       8.7665      0.00000
     11      10.5421      0.00000
     12      10.7905      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5114      1.00000
      2      -7.4865      1.00000
      3      -4.2642      1.00000
      4      -0.1403      1.00000
      5       3.7873     -0.00000
      6       4.5874     -0.00000
      7       6.0353     -0.00000
      8       6.7660     -0.00000
      9       7.0746     -0.00000
     10       8.7665      0.00000
     11      10.5421      0.00000
     12      10.7905      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5114      1.00000
      2      -7.4865      1.00000
      3      -4.2642      1.00000
      4      -0.1403      1.00000
      5       3.7873     -0.00000
      6       4.5874     -0.00000
      7       6.0353     -0.00000
      8       6.7660     -0.00000
      9       7.0746     -0.00000
     10       8.7665      0.00000
     11      10.5421      0.00000
     12      10.7905      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7652      1.00000
      2      -5.7288      1.00000
      3      -2.5199      1.00000
      4       0.4036      1.00000
      5       1.7352      0.84669
      6       2.6039     -0.00000
      7       5.5675     -0.00000
      8       5.8039     -0.00000
      9       8.1799      0.00000
     10       8.4435      0.00000
     11       9.1537      0.00000
     12       9.7591      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7652      1.00000
      2      -5.7288      1.00000
      3      -2.5199      1.00000
      4       0.4036      1.00000
      5       1.7352      0.84670
      6       2.6039     -0.00000
      7       5.5675     -0.00000
      8       5.8039     -0.00000
      9       8.1799      0.00000
     10       8.4435      0.00000
     11       9.1537      0.00000
     12       9.7591      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7652      1.00000
      2      -5.7288      1.00000
      3      -2.5199      1.00000
      4       0.4036      1.00000
      5       1.7352      0.84669
      6       2.6039     -0.00000
      7       5.5675     -0.00000
      8       5.8039     -0.00000
      9       8.1799      0.00000
     10       8.4435      0.00000
     11       9.1537      0.00000
     12       9.7591      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5125      1.00000
      2      -3.4940      1.00000
      3      -2.7793      1.00000
      4      -0.8388      1.00000
      5       0.0955      1.00000
      6       2.5641     -0.00000
      7       3.8521     -0.00000
      8       6.2215     -0.00000
      9       7.7524      0.00000
     10       9.3653      0.00000
     11       9.6127      0.00000
     12      10.9908      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5125      1.00000
      2      -3.4940      1.00000
      3      -2.7793      1.00000
      4      -0.8388      1.00000
      5       0.0955      1.00000
      6       2.5641     -0.00000
      7       3.8521     -0.00000
      8       6.2215     -0.00000
      9       7.7524      0.00000
     10       9.3653      0.00000
     11       9.6127      0.00000
     12      10.9908      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5125      1.00000
      2      -3.4940      1.00000
      3      -2.7793      1.00000
      4      -0.8388      1.00000
      5       0.0955      1.00000
      6       2.5641     -0.00000
      7       3.8521     -0.00000
      8       6.2215     -0.00000
      9       7.7524      0.00000
     10       9.3653      0.00000
     11       9.6127      0.00000
     12      10.9907      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9894      1.00000
      3      -5.7819      1.00000
      4      -1.6169      1.00000
      5       2.9740     -0.00000
      6       5.4680     -0.00000
      7       5.8169     -0.00000
      8       9.3915      0.00000
      9       9.7929      0.00000
     10      10.2846      0.00000
     11      10.2914      0.00000
     12      11.4061      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9894      1.00000
      3      -5.7819      1.00000
      4      -1.6169      1.00000
      5       2.9740     -0.00000
      6       5.4680     -0.00000
      7       5.8169     -0.00000
      8       9.3915      0.00000
      9       9.7929      0.00000
     10      10.2846      0.00000
     11      10.2914      0.00000
     12      11.4061      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9894      1.00000
      3      -5.7819      1.00000
      4      -1.6169      1.00000
      5       2.9740     -0.00000
      6       5.4680     -0.00000
      7       5.8169     -0.00000
      8       9.3915      0.00000
      9       9.7929      0.00000
     10      10.2846      0.00000
     11      10.2914      0.00000
     12      11.4061      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
      2      -7.9877      1.00000
      3      -4.7695      1.00000
      4      -0.6256      1.00000
      5       3.7752     -0.00000
      6       5.9141     -0.00000
      7       6.4616     -0.00000
      8       6.7908     -0.00000
      9       7.9341      0.00000
     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
      2      -7.9877      1.00000
      3      -4.7695      1.00000
      4      -0.6256      1.00000
      5       3.7752     -0.00000
      6       5.9141     -0.00000
      7       6.4616     -0.00000
      8       6.7908     -0.00000
      9       7.9341      0.00000
     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
      2      -7.9877      1.00000
      3      -4.7695      1.00000
      4      -0.6256      1.00000
      5       3.7752     -0.00000
      6       5.9141     -0.00000
      7       6.4616     -0.00000
      8       6.7908     -0.00000
      9       7.9341      0.00000
     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
      2      -7.9877      1.00000
      3      -4.7695      1.00000
      4      -0.6256      1.00000
      5       3.7752     -0.00000
      6       5.9141     -0.00000
      7       6.4616     -0.00000
      8       6.7908     -0.00000
      9       7.9341      0.00000
     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
      2      -7.9877      1.00000
      3      -4.7695      1.00000
      4      -0.6256      1.00000
      5       3.7752     -0.00000
      6       5.9141     -0.00000
      7       6.4616     -0.00000
      8       6.7908     -0.00000
      9       7.9341      0.00000
     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
      2      -7.9877      1.00000
      3      -4.7695      1.00000
      4      -0.6256      1.00000
      5       3.7752     -0.00000
      6       5.9141     -0.00000
      7       6.4616     -0.00000
      8       6.7908     -0.00000
      9       7.9341      0.00000
     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
      2      -6.4812      1.00000
      3      -3.2562      1.00000
      4       0.7841      1.00000
      5       2.5167     -0.00001
      6       4.3656     -0.00000
      7       5.2305     -0.00000
      8       7.0627     -0.00000
      9       7.2772     -0.00000
     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
      2      -6.4812      1.00000
      3      -3.2562      1.00000
      4       0.7841      1.00000
      5       2.5167     -0.00001
      6       4.3656     -0.00000
      7       5.2305     -0.00000
      8       7.0627     -0.00000
      9       7.2772     -0.00000
     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
      2      -6.4812      1.00000
      3      -3.2562      1.00000
      4       0.7841      1.00000
      5       2.5167     -0.00001
      6       4.3656     -0.00000
      7       5.2305     -0.00000
      8       7.0627     -0.00000
      9       7.2772     -0.00000
     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
      2      -6.4812      1.00000
      3      -3.2562      1.00000
      4       0.7841      1.00000
      5       2.5167     -0.00001
      6       4.3656     -0.00000
      7       5.2305     -0.00000
      8       7.0627     -0.00000
      9       7.2772     -0.00000
     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
      2      -6.4812      1.00000
      3      -3.2562      1.00000
      4       0.7841      1.00000
      5       2.5167     -0.00001
      6       4.3656     -0.00000
      7       5.2305     -0.00000
      8       7.0627     -0.00000
      9       7.2772     -0.00000
     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
      2      -6.4812      1.00000
      3      -3.2562      1.00000
      4       0.7841      1.00000
      5       2.5167     -0.00001
      6       4.3656     -0.00000
      7       5.2305     -0.00000
      8       7.0627     -0.00000
      9       7.2772     -0.00000
     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -4.4737      1.00000
      3      -1.4992      1.00000
      4      -0.7645      1.00000
      5       1.1492      1.00001
      6       2.8713     -0.00000
      7       4.2204     -0.00000
      8       6.4800     -0.00000
      9       6.9763     -0.00000
     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -4.4737      1.00000
      3      -1.4992      1.00000
      4      -0.7645      1.00000
      5       1.1492      1.00001
      6       2.8713     -0.00000
      7       4.2204     -0.00000
      8       6.4800     -0.00000
      9       6.9763     -0.00000
     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -4.4737      1.00000
      3      -1.4992      1.00000
      4      -0.7645      1.00000
      5       1.1492      1.00001
      6       2.8713     -0.00000
      7       4.2204     -0.00000
      8       6.4800     -0.00000
      9       6.9763     -0.00000
     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -4.4737      1.00000
      3      -1.4992      1.00000
      4      -0.7645      1.00000
      5       1.1492      1.00001
      6       2.8713     -0.00000
      7       4.2204     -0.00000
      8       6.4800     -0.00000
      9       6.9763     -0.00000
     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -4.4737      1.00000
      3      -1.4992      1.00000
      4      -0.7645      1.00000
      5       1.1492      1.00001
      6       2.8713     -0.00000
      7       4.2204     -0.00000
      8       6.4800     -0.00000
      9       6.9763     -0.00000
     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -4.4737      1.00000
      3      -1.4992      1.00000
      4      -0.7645      1.00000
      5       1.1492      1.00001
      6       2.8713     -0.00000
      7       4.2204     -0.00000
      8       6.4800     -0.00000
      9       6.9763     -0.00000
     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0193      1.00000
      2      -4.0095      1.00000
      3      -2.2912      1.00000
      4      -1.6153      1.00000
      5       1.1954      1.00004
      6       1.5694      1.03489
      7       5.1161     -0.00000
      8       5.1810     -0.00000
      9       6.5828     -0.00000
     10       8.2899      0.00000
     11       9.0010      0.00000
     12       9.3765      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0193      1.00000
      2      -4.0095      1.00000
      3      -2.2912      1.00000
      4      -1.6153      1.00000
      5       1.1954      1.00004
      6       1.5694      1.03489
      7       5.1161     -0.00000
      8       5.1810     -0.00000
      9       6.5828     -0.00000
     10       8.2899      0.00000
     11       9.0010      0.00000
     12       9.3764      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0193      1.00000
      2      -4.0095      1.00000
      3      -2.2912      1.00000
      4      -1.6153      1.00000
      5       1.1954      1.00004
      6       1.5694      1.03489
      7       5.1161     -0.00000
      8       5.1810     -0.00000
      9       6.5828     -0.00000
     10       8.2899      0.00000
     11       9.0010      0.00000
     12       9.3765      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7637      1.00000
      2      -6.7315      1.00000
      3      -3.5050      1.00000
      4       0.5901      1.00000
      5       4.3301     -0.00000
      6       4.7159     -0.00000
      7       5.4241     -0.00000
      8       6.3168     -0.00000
      9       7.0804     -0.00000
     10       7.4073      0.00000
     11       7.7117      0.00000
     12       9.6461      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7637      1.00000
      2      -6.7315      1.00000
      3      -3.5050      1.00000
      4       0.5901      1.00000
      5       4.3301     -0.00000
      6       4.7159     -0.00000
      7       5.4241     -0.00000
      8       6.3168     -0.00000
      9       7.0804     -0.00000
     10       7.4073      0.00000
     11       7.7117      0.00000
     12       9.6491      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7637      1.00000
      2      -6.7315      1.00000
      3      -3.5050      1.00000
      4       0.5901      1.00000
      5       4.3301     -0.00000
      6       4.7159     -0.00000
      7       5.4241     -0.00000
      8       6.3168     -0.00000
      9       7.0804     -0.00000
     10       7.4073      0.00000
     11       7.7117      0.00000
     12       9.6489      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
      7       3.8688     -0.00000
      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
      7       3.8688     -0.00000
      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
      7       3.8688     -0.00000
      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
      7       3.8688     -0.00000
      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
      7       3.8688     -0.00000
      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
      7       3.8688     -0.00000
      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0103      1.00000
      2      -2.9660      1.00000
      3      -0.1643      1.00000
      4       0.3635      1.00000
      5       0.9167      1.00000
      6       2.1714     -0.01768
      7       3.0511     -0.00000
      8       4.3374     -0.00000
      9       5.6072     -0.00000
     10       5.9129     -0.00000
     11       7.9567      0.00000
     12       9.0732      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0103      1.00000
      2      -2.9660      1.00000
      3      -0.1643      1.00000
      4       0.3635      1.00000
      5       0.9167      1.00000
      6       2.1714     -0.01768
      7       3.0511     -0.00000
      8       4.3374     -0.00000
      9       5.6072     -0.00000
     10       5.9129     -0.00000
     11       7.9567      0.00000
     12       9.0732      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0103      1.00000
      2      -2.9660      1.00000
      3      -0.1643      1.00000
      4       0.3635      1.00000
      5       0.9167      1.00000
      6       2.1714     -0.01768
      7       3.0511     -0.00000
      8       4.3374     -0.00000
      9       5.6072     -0.00000
     10       5.9129     -0.00000
     11       7.9567      0.00000
     12       9.0732      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5381      1.00000
      2      -2.5002      1.00000
      3      -0.8459      1.00000
      4      -0.1384      1.00000
      5       0.1592      1.00000
      6       1.8983      0.22002
      7       3.2147     -0.00000
      8       3.2339     -0.00000
      9       5.4906     -0.00000
     10       6.5500     -0.00000
     11       6.5949     -0.00000
     12       8.7051      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5381      1.00000
      2      -2.5002      1.00000
      3      -0.8459      1.00000
      4      -0.1384      1.00000
      5       0.1592      1.00000
      6       1.8983      0.22002
      7       3.2147     -0.00000
      8       3.2339     -0.00000
      9       5.4906     -0.00000
     10       6.5500     -0.00000
     11       6.5949     -0.00000
     12       8.7051      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5381      1.00000
      2      -2.5002      1.00000
      3      -0.8459      1.00000
      4      -0.1384      1.00000
      5       0.1592      1.00000
      6       1.8983      0.22002
      7       3.2147     -0.00000
      8       3.2339     -0.00000
      9       5.4906     -0.00000
     10       6.5500     -0.00000
     11       6.5949     -0.00000
     12       8.7051      0.00000
 Fermi energy:         1.8270455350

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7485      1.00000
      2      -9.7387      1.00000
      3      -6.5393      1.00000
      4      -2.3588      1.00000
      5       2.3420     -0.00082
      6       4.8633     -0.00000
      7       5.2137     -0.00000
      8       9.0942      0.00000
      9       9.4183      0.00000
     10      15.0364      0.00000
     11      15.0369      0.00000
     12      15.1610      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5002      1.00000
      2      -9.4891      1.00000
      3      -6.2871      1.00000
      4      -2.1122      1.00000
      5       2.5538     -0.00000
      6       5.0670     -0.00000
      7       5.4158     -0.00000
      8       9.2629      0.00000
      9       9.6048      0.00000
     10      11.8537      0.00000
     11      13.2315      0.00000
     12      13.2919      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5002      1.00000
      2      -9.4891      1.00000
      3      -6.2871      1.00000
      4      -2.1122      1.00000
      5       2.5538     -0.00000
      6       5.0670     -0.00000
      7       5.4158     -0.00000
      8       9.2629      0.00000
      9       9.6048      0.00000
     10      11.8537      0.00000
     11      13.2315      0.00000
     12      13.2919      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5002      1.00000
      2      -9.4891      1.00000
      3      -6.2871      1.00000
      4      -2.1122      1.00000
      5       2.5538     -0.00000
      6       5.0670     -0.00000
      7       5.4158     -0.00000
      8       9.2629      0.00000
      9       9.6048      0.00000
     10      11.8537      0.00000
     11      13.2315      0.00000
     12      13.2919      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7551      1.00000
      2      -8.7393      1.00000
      3      -5.5291      1.00000
      4      -1.3691      1.00000
      5       3.1799     -0.00000
      6       5.6557     -0.00000
      7       6.0111     -0.00000
      8       7.9691      0.00000
      9       9.5384      0.00000
     10       9.9082      0.00000
     11      10.3304      0.00000
     12      11.7040      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7551      1.00000
      2      -8.7393      1.00000
      3      -5.5291      1.00000
      4      -1.3691      1.00000
      5       3.1799     -0.00000
      6       5.6557     -0.00000
      7       6.0111     -0.00000
      8       7.9691      0.00000
      9       9.5384      0.00000
     10       9.9082      0.00000
     11      10.3304      0.00000
     12      11.7040      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7551      1.00000
      2      -8.7393      1.00000
      3      -5.5291      1.00000
      4      -1.3691      1.00000
      5       3.1799     -0.00000
      6       5.6557     -0.00000
      7       6.0111     -0.00000
      8       7.9691      0.00000
      9       9.5384      0.00000
     10       9.9082      0.00000
     11      10.3304      0.00000
     12      11.7040      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5114      1.00000
      2      -7.4865      1.00000
      3      -4.2642      1.00000
      4      -0.1403      1.00000
      5       3.7873     -0.00000
      6       4.5874     -0.00000
      7       6.0353     -0.00000
      8       6.7660     -0.00000
      9       7.0746     -0.00000
     10       8.7665      0.00000
     11      10.5421      0.00000
     12      10.7905      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5114      1.00000
      2      -7.4865      1.00000
      3      -4.2642      1.00000
      4      -0.1403      1.00000
      5       3.7873     -0.00000
      6       4.5874     -0.00000
      7       6.0353     -0.00000
      8       6.7660     -0.00000
      9       7.0746     -0.00000
     10       8.7665      0.00000
     11      10.5421      0.00000
     12      10.7905      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5114      1.00000
      2      -7.4865      1.00000
      3      -4.2642      1.00000
      4      -0.1403      1.00000
      5       3.7873     -0.00000
      6       4.5874     -0.00000
      7       6.0353     -0.00000
      8       6.7660     -0.00000
      9       7.0746     -0.00000
     10       8.7665      0.00000
     11      10.5421      0.00000
     12      10.7905      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7652      1.00000
      2      -5.7288      1.00000
      3      -2.5199      1.00000
      4       0.4036      1.00000
      5       1.7352      0.84669
      6       2.6039     -0.00000
      7       5.5675     -0.00000
      8       5.8039     -0.00000
      9       8.1799      0.00000
     10       8.4435      0.00000
     11       9.1537      0.00000
     12       9.7591      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7652      1.00000
      2      -5.7288      1.00000
      3      -2.5199      1.00000
      4       0.4036      1.00000
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     10       8.4435      0.00000
     11       9.1537      0.00000
     12       9.7591      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7652      1.00000
      2      -5.7288      1.00000
      3      -2.5199      1.00000
      4       0.4036      1.00000
      5       1.7352      0.84669
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     10       8.4435      0.00000
     11       9.1537      0.00000
     12       9.7591      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5125      1.00000
      2      -3.4940      1.00000
      3      -2.7793      1.00000
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     10       9.3653      0.00000
     11       9.6127      0.00000
     12      10.9908      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5125      1.00000
      2      -3.4940      1.00000
      3      -2.7793      1.00000
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     10       9.3653      0.00000
     11       9.6127      0.00000
     12      10.9907      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5125      1.00000
      2      -3.4940      1.00000
      3      -2.7793      1.00000
      4      -0.8388      1.00000
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     10       9.3653      0.00000
     11       9.6127      0.00000
     12      10.9908      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9894      1.00000
      3      -5.7819      1.00000
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      9       9.7929      0.00000
     10      10.2846      0.00000
     11      10.2914      0.00000
     12      11.4061      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9894      1.00000
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     10      10.2846      0.00000
     11      10.2914      0.00000
     12      11.4061      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0035      1.00000
      2      -8.9894      1.00000
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     10      10.2846      0.00000
     11      10.2914      0.00000
     12      11.4061      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
      2      -7.9877      1.00000
      3      -4.7695      1.00000
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      9       7.9341      0.00000
     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
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      3      -4.7695      1.00000
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     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
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      3      -4.7695      1.00000
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     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
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     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
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     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0092      1.00000
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     10       8.5465      0.00000
     11      10.1433      0.00000
     12      10.2177      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
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     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
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     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
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     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
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     10       7.8386      0.00000
     11       8.1294      0.00000
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
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      3      -3.2562      1.00000
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     10       7.8386      0.00000
     11       8.1294      0.00000
     12       9.2996      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5143      1.00000
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     10       7.8386      0.00000
     11       8.1294      0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
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      3      -1.4992      1.00000
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     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
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     10       8.0614      0.00000
     11       8.6705      0.00000
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
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     10       8.0614      0.00000
     11       8.6705      0.00000
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
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     10       8.0614      0.00000
     11       8.6705      0.00000
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
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     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
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      3      -1.4992      1.00000
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     10       8.0614      0.00000
     11       8.6705      0.00000
     12       9.3407      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0193      1.00000
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      3      -2.2912      1.00000
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      5       1.1954      1.00004
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      7       5.1161     -0.00000
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     10       8.2899      0.00000
     11       9.0010      0.00000
     12       9.3765      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0193      1.00000
      2      -4.0095      1.00000
      3      -2.2912      1.00000
      4      -1.6153      1.00000
      5       1.1954      1.00004
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      7       5.1161     -0.00000
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     10       8.2899      0.00000
     11       9.0010      0.00000
     12       9.3764      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0193      1.00000
      2      -4.0095      1.00000
      3      -2.2912      1.00000
      4      -1.6153      1.00000
      5       1.1954      1.00004
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      7       5.1161     -0.00000
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     10       8.2899      0.00000
     11       9.0010      0.00000
     12       9.3765      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7637      1.00000
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      3      -3.5050      1.00000
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     10       7.4073      0.00000
     11       7.7117      0.00000
     12       9.6491      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7637      1.00000
      2      -6.7315      1.00000
      3      -3.5050      1.00000
      4       0.5901      1.00000
      5       4.3301     -0.00000
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      8       6.3168     -0.00000
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     10       7.4073      0.00000
     11       7.7117      0.00000
     12       9.6491      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7637      1.00000
      2      -6.7315      1.00000
      3      -3.5050      1.00000
      4       0.5901      1.00000
      5       4.3301     -0.00000
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      8       6.3168     -0.00000
      9       7.0804     -0.00000
     10       7.4073      0.00000
     11       7.7117      0.00000
     12       9.6491      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
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      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
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      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
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      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
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      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
      6       3.2692     -0.00000
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      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0146      1.00000
      2      -4.9698      1.00000
      3      -1.7734      1.00000
      4       1.1212      1.00000
      5       2.3909     -0.00025
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      8       5.6109     -0.00000
      9       6.4644     -0.00000
     10       6.6902     -0.00000
     11       8.5123      0.00000
     12       9.0246      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
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     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
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      6       2.8546     -0.00000
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      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7608      1.00000
      2      -2.7371      1.00000
      3      -2.0403      1.00000
      4      -0.1014      1.00000
      5       0.8001      1.00000
      6       2.8546     -0.00000
      7       3.7653     -0.00000
      8       4.5912     -0.00000
      9       5.5045     -0.00000
     10       6.9110     -0.00000
     11       8.2883      0.00000
     12       8.5442      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0103      1.00000
      2      -2.9660      1.00000
      3      -0.1643      1.00000
      4       0.3635      1.00000
      5       0.9167      1.00000
      6       2.1714     -0.01768
      7       3.0511     -0.00000
      8       4.3374     -0.00000
      9       5.6072     -0.00000
     10       5.9129     -0.00000
     11       7.9567      0.00000
     12       9.0732      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0103      1.00000
      2      -2.9660      1.00000
      3      -0.1643      1.00000
      4       0.3635      1.00000
      5       0.9167      1.00000
      6       2.1714     -0.01768
      7       3.0511     -0.00000
      8       4.3374     -0.00000
      9       5.6072     -0.00000
     10       5.9129     -0.00000
     11       7.9567      0.00000
     12       9.0732      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0103      1.00000
      2      -2.9660      1.00000
      3      -0.1643      1.00000
      4       0.3635      1.00000
      5       0.9167      1.00000
      6       2.1714     -0.01768
      7       3.0511     -0.00000
      8       4.3374     -0.00000
      9       5.6072     -0.00000
     10       5.9129     -0.00000
     11       7.9567      0.00000
     12       9.0732      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5381      1.00000
      2      -2.5002      1.00000
      3      -0.8459      1.00000
      4      -0.1384      1.00000
      5       0.1592      1.00000
      6       1.8983      0.22002
      7       3.2147     -0.00000
      8       3.2339     -0.00000
      9       5.4906     -0.00000
     10       6.5500     -0.00000
     11       6.5949     -0.00000
     12       8.7051      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5381      1.00000
      2      -2.5002      1.00000
      3      -0.8459      1.00000
      4      -0.1384      1.00000
      5       0.1592      1.00000
      6       1.8983      0.22002
      7       3.2147     -0.00000
      8       3.2339     -0.00000
      9       5.4906     -0.00000
     10       6.5500     -0.00000
     11       6.5949     -0.00000
     12       8.7051      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5381      1.00000
      2      -2.5002      1.00000
      3      -0.8459      1.00000
      4      -0.1384      1.00000
      5       0.1592      1.00000
      6       1.8983      0.22002
      7       3.2147     -0.00000
      8       3.2339     -0.00000
      9       5.4906     -0.00000
     10       6.5500     -0.00000
     11       6.5949     -0.00000
     12       8.7051      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
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.642  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
117.487 -62.739   0.000  -0.287  -0.000  -0.000   0.010   0.000
-62.739  33.504  -0.000   0.144   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.065   0.000  -0.000  -0.321  -0.000   0.000
 -0.287   0.144   0.000   1.689  -0.000  -0.000  -0.259  -0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.259  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.3350: real time     58.5458
    FORNL :  cpu time      0.1553: real time      0.1562
    FORCOR:  cpu time      1.1363: real time      1.1389
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.585E-06 0.172E-06 0.119E+03   -.890E-13 -.537E-13 -.118E+03   -.686E-06 -.230E-06 -.907E+00
   -.626E-06 0.670E-07 -.699E-01   0.134E-12 0.785E-13 0.573E-01   0.736E-06 -.409E-07 0.223E-01
   0.106E-06 -.256E-06 -.119E+03   -.424E-13 -.253E-13 0.118E+03   0.621E-07 0.304E-06 0.883E+00
 -----------------------------------------------------------------------------------------------
   -.126E-05 -.780E-06 -.129E-03   0.258E-14 -.536E-15 0.000E+00   0.113E-06 0.333E-07 -.242E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.002126
      2.85746      1.64976      2.35992         0.000001      0.000001      0.009645
      0.00000      0.00000      4.72406        -0.000001     -0.000000     -0.011772
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.002982


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15062452 eV

  energy  without entropy=       -8.14945474  energy(sigma->0) =       -8.15023459
 
 d Force = 0.3987692E-04[-0.108E-04, 0.906E-04]  d Energy = 0.4020071E-04-0.324E-06
 d Force = 0.6126091E+00[ 0.612E+00, 0.613E+00]  d Ewald  = 0.6126092E+00-0.614E-07


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


    POTLOK:  cpu time      1.1384: real time      1.1410


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.112E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.0584
 eigenvalue spectrum of G is 10.0584


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


    WAVPRE:  cpu time      0.0032: real time      0.0468
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0267: real time      0.0268
    POTLOK:  cpu time      1.1407: real time      1.1435
    EDDIAG:  cpu time    101.2651: real time    101.6393
    CHARGE:  cpu time      0.0887: real time      0.0891
 writing wavefunctions
     LOOP+:  cpu time   1200.4058: real time   1205.0986


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


    POTLOK:  cpu time      0.3549: real time      0.3558
    SETDIJ:  cpu time      0.7837: real time      0.7851
    TRIAL :  cpu time    102.8025: real time    103.1899
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0890: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time    104.0358: real time    104.4266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1904418E-04  (-0.1798228E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034168 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.14359782
  -Hartree energ DENC   =      -321.19927449
  -exchange      EXHF   =        19.61595169
  -V(xc)+E(xc)   XCENC  =       -50.27196800
  PAW double counting   =     63237.11126845   -63176.53724262
  entropy T*S    EENTRO =        -0.00116348
  eigenvalues    EBANDS =       -32.23766345
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15059842 eV

  energy without entropy =       -8.14943493  energy(sigma->0) =       -8.15021059
  exchange ACFDT corr.  =        -0.00111657  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3558
    SETDIJ:  cpu time      0.7838: real time      0.7851
    TRIAL :  cpu time    102.1475: real time    102.5328
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0889: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time    103.3777: real time    103.7658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340266E-04  (-0.1233656E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034146 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.14359782
  -Hartree energ DENC   =      -321.19649450
  -exchange      EXHF   =        19.61590706
  -V(xc)+E(xc)   XCENC  =       -50.27198114
  PAW double counting   =     63239.66935678   -63179.09534072
  entropy T*S    EENTRO =        -0.00116286
  eigenvalues    EBANDS =       -32.24038984
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15061182 eV

  energy without entropy =       -8.14944896  energy(sigma->0) =       -8.15022420
  exchange ACFDT corr.  =        -0.00111631  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3551: real time      0.3561
    SETDIJ:  cpu time      0.7831: real time      0.7844
    TRIAL :  cpu time    102.6977: real time    103.0758
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    102.1013: real time    102.4768
    CHARGE:  cpu time      0.0887: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time    206.0286: real time    206.7849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9602679E-05  (-0.9412320E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034121 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.14359782
  -Hartree energ DENC   =      -321.19362319
  -exchange      EXHF   =        19.61583485
  -V(xc)+E(xc)   XCENC  =       -50.27199485
  PAW double counting   =     63243.66199320   -63183.08797263
  entropy T*S    EENTRO =        -0.00116242
  eigenvalues    EBANDS =       -32.24321434
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15062142 eV

  energy without entropy =       -8.14945900  energy(sigma->0) =       -8.15023395
  exchange ACFDT corr.  =        -0.00111601  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1264


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2429       2 -71.0997       3 -71.2530
 
 
 
 E-fermi :   1.8270     XC(G=0):  -4.4048     alpha+bet : -7.1006

 Fermi energy:         1.8270315484

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7492      1.00000
      2      -9.7391      1.00000
      3      -6.5403      1.00000
      4      -2.3595      1.00000
      5       2.3414     -0.00083
      6       4.8637     -0.00000
      7       5.2147     -0.00000
      8       9.0942      0.00000
      9       9.4192      0.00000
     10      15.0358      0.00000
     11      15.0364      0.00000
     12      15.1602      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5010      1.00000
      2      -9.4895      1.00000
      3      -6.2881      1.00000
      4      -2.1129      1.00000
      5       2.5532     -0.00000
      6       5.0673     -0.00000
      7       5.4169     -0.00000
      8       9.2630      0.00000
      9       9.6057      0.00000
     10      11.8528      0.00000
     11      13.2308      0.00000
     12      13.2915      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5010      1.00000
      2      -9.4895      1.00000
      3      -6.2881      1.00000
      4      -2.1129      1.00000
      5       2.5532     -0.00000
      6       5.0673     -0.00000
      7       5.4169     -0.00000
      8       9.2630      0.00000
      9       9.6057      0.00000
     10      11.8528      0.00000
     11      13.2308      0.00000
     12      13.2915      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5010      1.00000
      2      -9.4895      1.00000
      3      -6.2881      1.00000
      4      -2.1129      1.00000
      5       2.5532     -0.00000
      6       5.0673     -0.00000
      7       5.4169     -0.00000
      8       9.2630      0.00000
      9       9.6057      0.00000
     10      11.8528      0.00000
     11      13.2308      0.00000
     12      13.2915      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7559      1.00000
      2      -8.7396      1.00000
      3      -5.5301      1.00000
      4      -1.3698      1.00000
      5       3.1794     -0.00000
      6       5.6560     -0.00000
      7       6.0122     -0.00000
      8       7.9684      0.00000
      9       9.5380      0.00000
     10       9.9081      0.00000
     11      10.3311      0.00000
     12      11.7033      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7559      1.00000
      2      -8.7396      1.00000
      3      -5.5301      1.00000
      4      -1.3698      1.00000
      5       3.1794     -0.00000
      6       5.6560     -0.00000
      7       6.0122     -0.00000
      8       7.9684      0.00000
      9       9.5380      0.00000
     10       9.9081      0.00000
     11      10.3311      0.00000
     12      11.7033      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7559      1.00000
      2      -8.7396      1.00000
      3      -5.5301      1.00000
      4      -1.3698      1.00000
      5       3.1794     -0.00000
      6       5.6560     -0.00000
      7       6.0122     -0.00000
      8       7.9684      0.00000
      9       9.5380      0.00000
     10       9.9081      0.00000
     11      10.3311      0.00000
     12      11.7033      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -7.4868      1.00000
      3      -4.2652      1.00000
      4      -0.1410      1.00000
      5       3.7867     -0.00000
      6       4.5868     -0.00000
      7       6.0348     -0.00000
      8       6.7663     -0.00000
      9       7.0755     -0.00000
     10       8.7656      0.00000
     11      10.5413      0.00000
     12      10.7905      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -7.4868      1.00000
      3      -4.2652      1.00000
      4      -0.1410      1.00000
      5       3.7867     -0.00000
      6       4.5868     -0.00000
      7       6.0348     -0.00000
      8       6.7663     -0.00000
      9       7.0755     -0.00000
     10       8.7656      0.00000
     11      10.5413      0.00000
     12      10.7905      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -7.4868      1.00000
      3      -4.2652      1.00000
      4      -0.1410      1.00000
      5       3.7867     -0.00000
      6       4.5868     -0.00000
      7       6.0348     -0.00000
      8       6.7663     -0.00000
      9       7.0755     -0.00000
     10       8.7656      0.00000
     11      10.5413      0.00000
     12      10.7905      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7659      1.00000
      2      -5.7291      1.00000
      3      -2.5209      1.00000
      4       0.4029      1.00000
      5       1.7346      0.84740
      6       2.6035     -0.00000
      7       5.5664     -0.00000
      8       5.8033     -0.00000
      9       8.1803      0.00000
     10       8.4444      0.00000
     11       9.1531      0.00000
     12       9.7584      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7659      1.00000
      2      -5.7291      1.00000
      3      -2.5209      1.00000
      4       0.4029      1.00000
      5       1.7346      0.84740
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      9       8.1803      0.00000
     10       8.4444      0.00000
     11       9.1531      0.00000
     12       9.7584      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7659      1.00000
      2      -5.7291      1.00000
      3      -2.5209      1.00000
      4       0.4029      1.00000
      5       1.7346      0.84740
      6       2.6035     -0.00000
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      9       8.1803      0.00000
     10       8.4444      0.00000
     11       9.1531      0.00000
     12       9.7584      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5133      1.00000
      2      -3.4943      1.00000
      3      -2.7800      1.00000
      4      -0.8393      1.00000
      5       0.0946      1.00000
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      7       3.8513     -0.00000
      8       6.2208     -0.00000
      9       7.7519      0.00000
     10       9.3645      0.00000
     11       9.6124      0.00000
     12      10.9904      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5133      1.00000
      2      -3.4943      1.00000
      3      -2.7800      1.00000
      4      -0.8393      1.00000
      5       0.0946      1.00000
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      9       7.7519      0.00000
     10       9.3645      0.00000
     11       9.6124      0.00000
     12      10.9904      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5133      1.00000
      2      -3.4943      1.00000
      3      -2.7800      1.00000
      4      -0.8393      1.00000
      5       0.0946      1.00000
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      9       7.7519      0.00000
     10       9.3645      0.00000
     11       9.6124      0.00000
     12      10.9904      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0043      1.00000
      2      -8.9897      1.00000
      3      -5.7829      1.00000
      4      -1.6176      1.00000
      5       2.9734     -0.00000
      6       5.4684     -0.00000
      7       5.8180     -0.00000
      8       9.3914      0.00000
      9       9.7931      0.00000
     10      10.2844      0.00000
     11      10.2905      0.00000
     12      11.4057      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0043      1.00000
      2      -8.9897      1.00000
      3      -5.7829      1.00000
      4      -1.6176      1.00000
      5       2.9734     -0.00000
      6       5.4684     -0.00000
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      8       9.3914      0.00000
      9       9.7931      0.00000
     10      10.2844      0.00000
     11      10.2905      0.00000
     12      11.4057      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0043      1.00000
      2      -8.9897      1.00000
      3      -5.7829      1.00000
      4      -1.6176      1.00000
      5       2.9734     -0.00000
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      7       5.8180     -0.00000
      8       9.3914      0.00000
      9       9.7931      0.00000
     10      10.2844      0.00000
     11      10.2905      0.00000
     12      11.4057      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
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      7       6.4621     -0.00000
      8       6.7912     -0.00000
      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
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      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
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      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
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      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
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      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
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      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
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      3      -3.2573      1.00000
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     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
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      3      -3.2573      1.00000
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     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
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      3      -3.2573      1.00000
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     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
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     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
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     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
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     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
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      3      -1.5001      1.00000
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      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
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      3      -1.5001      1.00000
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     10       8.0610      0.00000
     11       8.6700      0.00000
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
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      3      -1.5001      1.00000
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     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
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     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
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      5       1.1488      1.00001
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      8       6.4794     -0.00000
      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
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      5       1.1488      1.00001
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     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0201      1.00000
      2      -4.0102      1.00000
      3      -2.2915      1.00000
      4      -1.6157      1.00000
      5       1.1946      1.00004
      6       1.5682      1.03483
      7       5.1155     -0.00000
      8       5.1802     -0.00000
      9       6.5822     -0.00000
     10       8.2897      0.00000
     11       9.0002      0.00000
     12       9.3762      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0201      1.00000
      2      -4.0102      1.00000
      3      -2.2915      1.00000
      4      -1.6157      1.00000
      5       1.1946      1.00004
      6       1.5682      1.03483
      7       5.1155     -0.00000
      8       5.1802     -0.00000
      9       6.5822     -0.00000
     10       8.2897      0.00000
     11       9.0002      0.00000
     12       9.3762      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0201      1.00000
      2      -4.0102      1.00000
      3      -2.2915      1.00000
      4      -1.6157      1.00000
      5       1.1946      1.00004
      6       1.5682      1.03483
      7       5.1155     -0.00000
      8       5.1802     -0.00000
      9       6.5822     -0.00000
     10       8.2897      0.00000
     11       9.0002      0.00000
     12       9.3762      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7644      1.00000
      2      -6.7319      1.00000
      3      -3.5060      1.00000
      4       0.5894      1.00000
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      8       6.3164     -0.00000
      9       7.0799     -0.00000
     10       7.4075      0.00000
     11       7.7124      0.00000
     12       9.6448      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7644      1.00000
      2      -6.7319      1.00000
      3      -3.5060      1.00000
      4       0.5894      1.00000
      5       4.3295     -0.00000
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      7       5.4236     -0.00000
      8       6.3164     -0.00000
      9       7.0799     -0.00000
     10       7.4075      0.00000
     11       7.7124      0.00000
     12       9.6480      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7644      1.00000
      2      -6.7319      1.00000
      3      -3.5060      1.00000
      4       0.5894      1.00000
      5       4.3295     -0.00000
      6       4.7151     -0.00000
      7       5.4236     -0.00000
      8       6.3164     -0.00000
      9       7.0799     -0.00000
     10       7.4075      0.00000
     11       7.7124      0.00000
     12       9.6478      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0111      1.00000
      2      -2.9664      1.00000
      3      -0.1651      1.00000
      4       0.3627      1.00000
      5       0.9161      1.00000
      6       2.1711     -0.01760
      7       3.0507     -0.00000
      8       4.3369     -0.00000
      9       5.6062     -0.00000
     10       5.9117     -0.00000
     11       7.9559      0.00000
     12       9.0724      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0111      1.00000
      2      -2.9664      1.00000
      3      -0.1651      1.00000
      4       0.3627      1.00000
      5       0.9161      1.00000
      6       2.1711     -0.01760
      7       3.0507     -0.00000
      8       4.3369     -0.00000
      9       5.6062     -0.00000
     10       5.9117     -0.00000
     11       7.9559      0.00000
     12       9.0724      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0111      1.00000
      2      -2.9664      1.00000
      3      -0.1651      1.00000
      4       0.3627      1.00000
      5       0.9161      1.00000
      6       2.1711     -0.01760
      7       3.0507     -0.00000
      8       4.3369     -0.00000
      9       5.6062     -0.00000
     10       5.9117     -0.00000
     11       7.9559      0.00000
     12       9.0724      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5390      1.00000
      2      -2.5008      1.00000
      3      -0.8462      1.00000
      4      -0.1388      1.00000
      5       0.1585      1.00000
      6       1.8978      0.21930
      7       3.2135     -0.00000
      8       3.2334     -0.00000
      9       5.4896     -0.00000
     10       6.5492     -0.00000
     11       6.5942     -0.00000
     12       8.7043      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5390      1.00000
      2      -2.5008      1.00000
      3      -0.8462      1.00000
      4      -0.1388      1.00000
      5       0.1585      1.00000
      6       1.8978      0.21930
      7       3.2135     -0.00000
      8       3.2334     -0.00000
      9       5.4896     -0.00000
     10       6.5492     -0.00000
     11       6.5942     -0.00000
     12       8.7043      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5390      1.00000
      2      -2.5008      1.00000
      3      -0.8462      1.00000
      4      -0.1388      1.00000
      5       0.1585      1.00000
      6       1.8978      0.21930
      7       3.2135     -0.00000
      8       3.2334     -0.00000
      9       5.4896     -0.00000
     10       6.5492     -0.00000
     11       6.5942     -0.00000
     12       8.7043      0.00000
 Fermi energy:         1.8270315484

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7492      1.00000
      2      -9.7391      1.00000
      3      -6.5403      1.00000
      4      -2.3595      1.00000
      5       2.3414     -0.00083
      6       4.8637     -0.00000
      7       5.2147     -0.00000
      8       9.0942      0.00000
      9       9.4192      0.00000
     10      15.0358      0.00000
     11      15.0362      0.00000
     12      15.1602      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5010      1.00000
      2      -9.4895      1.00000
      3      -6.2881      1.00000
      4      -2.1129      1.00000
      5       2.5532     -0.00000
      6       5.0673     -0.00000
      7       5.4169     -0.00000
      8       9.2630      0.00000
      9       9.6057      0.00000
     10      11.8528      0.00000
     11      13.2308      0.00000
     12      13.2915      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5010      1.00000
      2      -9.4895      1.00000
      3      -6.2881      1.00000
      4      -2.1129      1.00000
      5       2.5532     -0.00000
      6       5.0673     -0.00000
      7       5.4169     -0.00000
      8       9.2630      0.00000
      9       9.6057      0.00000
     10      11.8528      0.00000
     11      13.2308      0.00000
     12      13.2915      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5010      1.00000
      2      -9.4895      1.00000
      3      -6.2881      1.00000
      4      -2.1129      1.00000
      5       2.5532     -0.00000
      6       5.0673     -0.00000
      7       5.4169     -0.00000
      8       9.2630      0.00000
      9       9.6057      0.00000
     10      11.8528      0.00000
     11      13.2308      0.00000
     12      13.2915      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7559      1.00000
      2      -8.7396      1.00000
      3      -5.5301      1.00000
      4      -1.3698      1.00000
      5       3.1794     -0.00000
      6       5.6560     -0.00000
      7       6.0122     -0.00000
      8       7.9684      0.00000
      9       9.5380      0.00000
     10       9.9081      0.00000
     11      10.3311      0.00000
     12      11.7033      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7559      1.00000
      2      -8.7396      1.00000
      3      -5.5301      1.00000
      4      -1.3698      1.00000
      5       3.1794     -0.00000
      6       5.6560     -0.00000
      7       6.0122     -0.00000
      8       7.9684      0.00000
      9       9.5380      0.00000
     10       9.9081      0.00000
     11      10.3311      0.00000
     12      11.7033      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7559      1.00000
      2      -8.7396      1.00000
      3      -5.5301      1.00000
      4      -1.3698      1.00000
      5       3.1794     -0.00000
      6       5.6560     -0.00000
      7       6.0122     -0.00000
      8       7.9684      0.00000
      9       9.5380      0.00000
     10       9.9081      0.00000
     11      10.3311      0.00000
     12      11.7033      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -7.4868      1.00000
      3      -4.2652      1.00000
      4      -0.1410      1.00000
      5       3.7867     -0.00000
      6       4.5868     -0.00000
      7       6.0348     -0.00000
      8       6.7663     -0.00000
      9       7.0755     -0.00000
     10       8.7656      0.00000
     11      10.5413      0.00000
     12      10.7905      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -7.4868      1.00000
      3      -4.2652      1.00000
      4      -0.1410      1.00000
      5       3.7867     -0.00000
      6       4.5868     -0.00000
      7       6.0348     -0.00000
      8       6.7663     -0.00000
      9       7.0755     -0.00000
     10       8.7656      0.00000
     11      10.5413      0.00000
     12      10.7905      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -7.4868      1.00000
      3      -4.2652      1.00000
      4      -0.1410      1.00000
      5       3.7867     -0.00000
      6       4.5868     -0.00000
      7       6.0348     -0.00000
      8       6.7663     -0.00000
      9       7.0755     -0.00000
     10       8.7656      0.00000
     11      10.5413      0.00000
     12      10.7905      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7659      1.00000
      2      -5.7291      1.00000
      3      -2.5209      1.00000
      4       0.4029      1.00000
      5       1.7346      0.84740
      6       2.6035     -0.00000
      7       5.5664     -0.00000
      8       5.8033     -0.00000
      9       8.1803      0.00000
     10       8.4444      0.00000
     11       9.1531      0.00000
     12       9.7584      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7659      1.00000
      2      -5.7291      1.00000
      3      -2.5209      1.00000
      4       0.4029      1.00000
      5       1.7346      0.84740
      6       2.6035     -0.00000
      7       5.5664     -0.00000
      8       5.8033     -0.00000
      9       8.1803      0.00000
     10       8.4444      0.00000
     11       9.1531      0.00000
     12       9.7584      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7659      1.00000
      2      -5.7291      1.00000
      3      -2.5209      1.00000
      4       0.4029      1.00000
      5       1.7346      0.84740
      6       2.6035     -0.00000
      7       5.5664     -0.00000
      8       5.8033     -0.00000
      9       8.1803      0.00000
     10       8.4444      0.00000
     11       9.1531      0.00000
     12       9.7584      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5133      1.00000
      2      -3.4943      1.00000
      3      -2.7800      1.00000
      4      -0.8393      1.00000
      5       0.0946      1.00000
      6       2.5631     -0.00000
      7       3.8513     -0.00000
      8       6.2208     -0.00000
      9       7.7519      0.00000
     10       9.3645      0.00000
     11       9.6124      0.00000
     12      10.9904      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5133      1.00000
      2      -3.4943      1.00000
      3      -2.7800      1.00000
      4      -0.8393      1.00000
      5       0.0946      1.00000
      6       2.5631     -0.00000
      7       3.8513     -0.00000
      8       6.2208     -0.00000
      9       7.7519      0.00000
     10       9.3645      0.00000
     11       9.6124      0.00000
     12      10.9904      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5133      1.00000
      2      -3.4943      1.00000
      3      -2.7800      1.00000
      4      -0.8393      1.00000
      5       0.0946      1.00000
      6       2.5631     -0.00000
      7       3.8513     -0.00000
      8       6.2208     -0.00000
      9       7.7519      0.00000
     10       9.3645      0.00000
     11       9.6124      0.00000
     12      10.9904      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0043      1.00000
      2      -8.9897      1.00000
      3      -5.7829      1.00000
      4      -1.6176      1.00000
      5       2.9734     -0.00000
      6       5.4684     -0.00000
      7       5.8180     -0.00000
      8       9.3914      0.00000
      9       9.7931      0.00000
     10      10.2844      0.00000
     11      10.2905      0.00000
     12      11.4057      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0043      1.00000
      2      -8.9897      1.00000
      3      -5.7829      1.00000
      4      -1.6176      1.00000
      5       2.9734     -0.00000
      6       5.4684     -0.00000
      7       5.8180     -0.00000
      8       9.3914      0.00000
      9       9.7931      0.00000
     10      10.2844      0.00000
     11      10.2905      0.00000
     12      11.4057      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0043      1.00000
      2      -8.9897      1.00000
      3      -5.7829      1.00000
      4      -1.6176      1.00000
      5       2.9734     -0.00000
      6       5.4684     -0.00000
      7       5.8180     -0.00000
      8       9.3914      0.00000
      9       9.7931      0.00000
     10      10.2844      0.00000
     11      10.2905      0.00000
     12      11.4057      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
      6       5.9139     -0.00000
      7       6.4621     -0.00000
      8       6.7912     -0.00000
      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
      6       5.9139     -0.00000
      7       6.4621     -0.00000
      8       6.7912     -0.00000
      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
      6       5.9139     -0.00000
      7       6.4621     -0.00000
      8       6.7912     -0.00000
      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
      6       5.9139     -0.00000
      7       6.4621     -0.00000
      8       6.7912     -0.00000
      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
      6       5.9139     -0.00000
      7       6.4621     -0.00000
      8       6.7912     -0.00000
      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0099      1.00000
      2      -7.9881      1.00000
      3      -4.7705      1.00000
      4      -0.6263      1.00000
      5       3.7747     -0.00000
      6       5.9139     -0.00000
      7       6.4621     -0.00000
      8       6.7912     -0.00000
      9       7.9337      0.00000
     10       8.5458      0.00000
     11      10.1427      0.00000
     12      10.2173      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
      4       0.7834      1.00000
      5       2.5160     -0.00001
      6       4.3653     -0.00000
      7       5.2298     -0.00000
      8       7.0618     -0.00000
      9       7.2771     -0.00000
     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
      4       0.7834      1.00000
      5       2.5160     -0.00001
      6       4.3653     -0.00000
      7       5.2298     -0.00000
      8       7.0618     -0.00000
      9       7.2771     -0.00000
     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
      4       0.7834      1.00000
      5       2.5160     -0.00001
      6       4.3653     -0.00000
      7       5.2298     -0.00000
      8       7.0618     -0.00000
      9       7.2771     -0.00000
     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
      4       0.7834      1.00000
      5       2.5160     -0.00001
      6       4.3653     -0.00000
      7       5.2298     -0.00000
      8       7.0618     -0.00000
      9       7.2771     -0.00000
     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
      4       0.7834      1.00000
      5       2.5160     -0.00001
      6       4.3653     -0.00000
      7       5.2298     -0.00000
      8       7.0618     -0.00000
      9       7.2771     -0.00000
     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5150      1.00000
      2      -6.4815      1.00000
      3      -3.2573      1.00000
      4       0.7834      1.00000
      5       2.5160     -0.00001
      6       4.3653     -0.00000
      7       5.2298     -0.00000
      8       7.0618     -0.00000
      9       7.2771     -0.00000
     10       7.8393      0.00000
     11       8.1293      0.00000
     12       9.2992      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
      4      -0.7653      1.00000
      5       1.1488      1.00001
      6       2.8707     -0.00000
      7       4.2192     -0.00000
      8       6.4794     -0.00000
      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
      4      -0.7653      1.00000
      5       1.1488      1.00001
      6       2.8707     -0.00000
      7       4.2192     -0.00000
      8       6.4794     -0.00000
      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
      4      -0.7653      1.00000
      5       1.1488      1.00001
      6       2.8707     -0.00000
      7       4.2193     -0.00000
      8       6.4794     -0.00000
      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
      4      -0.7653      1.00000
      5       1.1488      1.00001
      6       2.8707     -0.00000
      7       4.2193     -0.00000
      8       6.4794     -0.00000
      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
      4      -0.7653      1.00000
      5       1.1488      1.00001
      6       2.8707     -0.00000
      7       4.2192     -0.00000
      8       6.4794     -0.00000
      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5149      1.00000
      2      -4.4741      1.00000
      3      -1.5001      1.00000
      4      -0.7653      1.00000
      5       1.1488      1.00001
      6       2.8707     -0.00000
      7       4.2192     -0.00000
      8       6.4794     -0.00000
      9       6.9756     -0.00000
     10       8.0610      0.00000
     11       8.6700      0.00000
     12       9.3411      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0201      1.00000
      2      -4.0102      1.00000
      3      -2.2915      1.00000
      4      -1.6157      1.00000
      5       1.1946      1.00004
      6       1.5682      1.03483
      7       5.1155     -0.00000
      8       5.1802     -0.00000
      9       6.5822     -0.00000
     10       8.2897      0.00000
     11       9.0002      0.00000
     12       9.3762      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0201      1.00000
      2      -4.0102      1.00000
      3      -2.2915      1.00000
      4      -1.6157      1.00000
      5       1.1946      1.00004
      6       1.5682      1.03483
      7       5.1155     -0.00000
      8       5.1802     -0.00000
      9       6.5822     -0.00000
     10       8.2897      0.00000
     11       9.0002      0.00000
     12       9.3762      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0201      1.00000
      2      -4.0102      1.00000
      3      -2.2915      1.00000
      4      -1.6157      1.00000
      5       1.1946      1.00004
      6       1.5682      1.03483
      7       5.1155     -0.00000
      8       5.1802     -0.00000
      9       6.5822     -0.00000
     10       8.2897      0.00000
     11       9.0002      0.00000
     12       9.3762      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7644      1.00000
      2      -6.7319      1.00000
      3      -3.5060      1.00000
      4       0.5894      1.00000
      5       4.3295     -0.00000
      6       4.7151     -0.00000
      7       5.4236     -0.00000
      8       6.3164     -0.00000
      9       7.0799     -0.00000
     10       7.4075      0.00000
     11       7.7124      0.00000
     12       9.6480      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7644      1.00000
      2      -6.7319      1.00000
      3      -3.5060      1.00000
      4       0.5894      1.00000
      5       4.3295     -0.00000
      6       4.7151     -0.00000
      7       5.4236     -0.00000
      8       6.3164     -0.00000
      9       7.0799     -0.00000
     10       7.4075      0.00000
     11       7.7124      0.00000
     12       9.6479      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7644      1.00000
      2      -6.7319      1.00000
      3      -3.5060      1.00000
      4       0.5894      1.00000
      5       4.3295     -0.00000
      6       4.7151     -0.00000
      7       5.4236     -0.00000
      8       6.3164     -0.00000
      9       7.0799     -0.00000
     10       7.4075      0.00000
     11       7.7124      0.00000
     12       9.6479      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0250      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0250      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0249      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0250      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0154      1.00000
      2      -4.9701      1.00000
      3      -1.7744      1.00000
      4       1.1204      1.00000
      5       2.3903     -0.00025
      6       3.2688     -0.00000
      7       3.8681     -0.00000
      8       5.6105     -0.00000
      9       6.4636     -0.00000
     10       6.6893     -0.00000
     11       8.5116      0.00000
     12       9.0250      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7616      1.00000
      2      -2.7375      1.00000
      3      -2.0410      1.00000
      4      -0.1019      1.00000
      5       0.7993      1.00000
      6       2.8539     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5041     -0.00000
     10       6.9103     -0.00000
     11       8.2872      0.00000
     12       8.5437      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0111      1.00000
      2      -2.9664      1.00000
      3      -0.1651      1.00000
      4       0.3627      1.00000
      5       0.9161      1.00000
      6       2.1711     -0.01760
      7       3.0507     -0.00000
      8       4.3369     -0.00000
      9       5.6062     -0.00000
     10       5.9117     -0.00000
     11       7.9559      0.00000
     12       9.0724      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0111      1.00000
      2      -2.9664      1.00000
      3      -0.1651      1.00000
      4       0.3627      1.00000
      5       0.9161      1.00000
      6       2.1711     -0.01760
      7       3.0507     -0.00000
      8       4.3369     -0.00000
      9       5.6062     -0.00000
     10       5.9117     -0.00000
     11       7.9559      0.00000
     12       9.0724      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0111      1.00000
      2      -2.9664      1.00000
      3      -0.1651      1.00000
      4       0.3627      1.00000
      5       0.9161      1.00000
      6       2.1711     -0.01760
      7       3.0507     -0.00000
      8       4.3369     -0.00000
      9       5.6062     -0.00000
     10       5.9117     -0.00000
     11       7.9559      0.00000
     12       9.0724      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5390      1.00000
      2      -2.5008      1.00000
      3      -0.8462      1.00000
      4      -0.1388      1.00000
      5       0.1585      1.00000
      6       1.8978      0.21930
      7       3.2135     -0.00000
      8       3.2334     -0.00000
      9       5.4896     -0.00000
     10       6.5492     -0.00000
     11       6.5942     -0.00000
     12       8.7043      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5390      1.00000
      2      -2.5008      1.00000
      3      -0.8462      1.00000
      4      -0.1388      1.00000
      5       0.1585      1.00000
      6       1.8978      0.21930
      7       3.2135     -0.00000
      8       3.2334     -0.00000
      9       5.4896     -0.00000
     10       6.5492     -0.00000
     11       6.5942     -0.00000
     12       8.7043      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5390      1.00000
      2      -2.5008      1.00000
      3      -0.8462      1.00000
      4      -0.1388      1.00000
      5       0.1585      1.00000
      6       1.8978      0.21930
      7       3.2135     -0.00000
      8       3.2334     -0.00000
      9       5.4896     -0.00000
     10       6.5492     -0.00000
     11       6.5942     -0.00000
     12       8.7043      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
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.641  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.473  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.473  -0.000  -0.000  15.802  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.113  13.851  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.851  23.641  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.473  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.473  -0.000  -0.000  15.802  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
117.483 -62.737   0.000  -0.293  -0.000  -0.000   0.011   0.000
-62.737  33.502  -0.000   0.148   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.064   0.000  -0.000  -0.320  -0.000   0.000
 -0.293   0.148   0.000   1.687   0.000  -0.000  -0.259  -0.000
 -0.000   0.000  -0.000   0.000   2.064   0.000  -0.000  -0.320
 -0.000   0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.259  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     57.9729: real time     58.1819
    FORNL :  cpu time      0.1550: real time      0.1560
    FORCOR:  cpu time      1.1385: real time      1.1411
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.361E-06 0.164E-06 0.119E+03   -.825E-13 -.480E-13 -.118E+03   -.403E-06 -.188E-06 -.895E+00
   -.419E-06 0.610E-07 -.185E-01   0.131E-12 0.750E-13 0.247E-01   0.440E-06 -.758E-07 -.198E-01
   -.417E-06 -.230E-06 -.119E+03   -.461E-13 -.275E-13 0.118E+03   0.538E-06 0.276E-06 0.879E+00
 -----------------------------------------------------------------------------------------------
   -.184E-05 -.778E-06 0.882E-02   0.258E-14 -.536E-15 0.000E+00   0.574E-06 0.118E-07 -.363E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.010942
      2.85746      1.64976      2.36134         0.000001      0.000001     -0.004127
      0.00000      0.00000      4.72450        -0.000000     -0.000000     -0.006815
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.029986


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15062142 eV

  energy  without entropy=       -8.14945900  energy(sigma->0) =       -8.15023395
 
 d Force =-0.1974870E-06[-0.887E-05, 0.848E-05]  d Energy =-0.3102110E-05 0.290E-05
 d Force = 0.5235453E-01[ 0.523E-01, 0.524E-01]  d Ewald  = 0.5235453E-01-0.840E-09


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


    POTLOK:  cpu time      1.1384: real time      1.1408


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.306E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6786
 eigenvalue spectrum of G is  1.6786


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


    WAVPRE:  cpu time      0.0032: real time      0.0579
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0266: real time      0.0267
    POTLOK:  cpu time      1.1390: real time      1.1417
    EDDIAG:  cpu time    102.5315: real time    102.9097
    CHARGE:  cpu time      0.0888: real time      0.0892
 writing wavefunctions
     LOOP+:  cpu time    578.0209: real time    580.3404


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


    POTLOK:  cpu time      0.3553: real time      0.3563
    SETDIJ:  cpu time      0.7860: real time      0.7876
    TRIAL :  cpu time    102.2101: real time    102.5838
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0889: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time    103.4458: real time    103.8298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8206526E-05  (-0.3259052E-04)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034090 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19112574
  -Hartree energ DENC   =      -321.23177639
  -exchange      EXHF   =        19.61622317
  -V(xc)+E(xc)   XCENC  =       -50.27186572
  PAW double counting   =     63251.07683263   -63190.50283602
  entropy T*S    EENTRO =        -0.00116079
  eigenvalues    EBANDS =       -32.25305925
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15062003 eV

  energy without entropy =       -8.14945924  energy(sigma->0) =       -8.15023310
  exchange ACFDT corr.  =        -0.00111532  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3550: real time      0.3560
    SETDIJ:  cpu time      0.7847: real time      0.7862
    TRIAL :  cpu time    101.7565: real time    102.1284
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0896: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time    102.9884: real time    103.3632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584850E-04  (-0.1039179E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034076 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19112574
  -Hartree energ DENC   =      -321.23554079
  -exchange      EXHF   =        19.61626974
  -V(xc)+E(xc)   XCENC  =       -50.27185013
  PAW double counting   =     63253.13010314   -63192.55611357
  entropy T*S    EENTRO =        -0.00116123
  eigenvalues    EBANDS =       -32.24936543
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15063587 eV

  energy without entropy =       -8.14947464  energy(sigma->0) =       -8.15024880
  exchange ACFDT corr.  =        -0.00111551  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3549: real time      0.3559
    SETDIJ:  cpu time      0.7849: real time      0.7864
    TRIAL :  cpu time    102.0549: real time    102.4286
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    101.3717: real time    101.7443
    CHARGE:  cpu time      0.0888: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time    204.6581: real time    205.4073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2472127E-05  (-0.6855218E-05)
 number of electron       9.0000000 magnetization      -0.0000000
 augmentation part       -0.0034063 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.19112574
  -Hartree energ DENC   =      -321.23933415
  -exchange      EXHF   =        19.61635057
  -V(xc)+E(xc)   XCENC  =       -50.27183353
  PAW double counting   =     63255.86606872   -63195.29207673
  entropy T*S    EENTRO =        -0.00116156
  eigenvalues    EBANDS =       -32.24563789
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15063340 eV

  energy without entropy =       -8.14947184  energy(sigma->0) =       -8.15024622
  exchange ACFDT corr.  =        -0.00111573  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8214


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2355       2 -71.0990       3 -71.2610
 
 
 
 E-fermi :   1.8264     XC(G=0):  -4.4046     alpha+bet : -7.1006

 Fermi energy:         1.8263917570

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7499      1.00000
      2      -9.7396      1.00000
      3      -6.5399      1.00000
      4      -2.3594      1.00000
      5       2.3419     -0.00081
      6       4.8639     -0.00000
      7       5.2151     -0.00000
      8       9.0947      0.00000
      9       9.4192      0.00000
     10      15.0353      0.00000
     11      15.0360      0.00000
     12      15.1597      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5016      1.00000
      2      -9.4899      1.00000
      3      -6.2877      1.00000
      4      -2.1128      1.00000
      5       2.5538     -0.00000
      6       5.0676     -0.00000
      7       5.4172     -0.00000
      8       9.2634      0.00000
      9       9.6057      0.00000
     10      11.8523      0.00000
     11      13.2303      0.00000
     12      13.2911      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5016      1.00000
      2      -9.4899      1.00000
      3      -6.2877      1.00000
      4      -2.1128      1.00000
      5       2.5538     -0.00000
      6       5.0676     -0.00000
      7       5.4172     -0.00000
      8       9.2634      0.00000
      9       9.6057      0.00000
     10      11.8523      0.00000
     11      13.2303      0.00000
     12      13.2911      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5016      1.00000
      2      -9.4899      1.00000
      3      -6.2877      1.00000
      4      -2.1128      1.00000
      5       2.5538     -0.00000
      6       5.0676     -0.00000
      7       5.4172     -0.00000
      8       9.2634      0.00000
      9       9.6057      0.00000
     10      11.8523      0.00000
     11      13.2303      0.00000
     12      13.2911      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7565      1.00000
      2      -8.7401      1.00000
      3      -5.5297      1.00000
      4      -1.3697      1.00000
      5       3.1799     -0.00000
      6       5.6563     -0.00000
      7       6.0125     -0.00000
      8       7.9679      0.00000
      9       9.5377      0.00000
     10       9.9085      0.00000
     11      10.3311      0.00000
     12      11.7028      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7565      1.00000
      2      -8.7401      1.00000
      3      -5.5297      1.00000
      4      -1.3697      1.00000
      5       3.1799     -0.00000
      6       5.6563     -0.00000
      7       6.0125     -0.00000
      8       7.9679      0.00000
      9       9.5377      0.00000
     10       9.9085      0.00000
     11      10.3311      0.00000
     12      11.7028      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7565      1.00000
      2      -8.7401      1.00000
      3      -5.5297      1.00000
      4      -1.3697      1.00000
      5       3.1799     -0.00000
      6       5.6563     -0.00000
      7       6.0125     -0.00000
      8       7.9679      0.00000
      9       9.5377      0.00000
     10       9.9085      0.00000
     11      10.3311      0.00000
     12      11.7028      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5128      1.00000
      2      -7.4873      1.00000
      3      -4.2649      1.00000
      4      -0.1409      1.00000
      5       3.7865     -0.00000
      6       4.5869     -0.00000
      7       6.0344     -0.00000
      8       6.7665     -0.00000
      9       7.0759     -0.00000
     10       8.7659      0.00000
     11      10.5408      0.00000
     12      10.7907      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5128      1.00000
      2      -7.4873      1.00000
      3      -4.2649      1.00000
      4      -0.1409      1.00000
      5       3.7865     -0.00000
      6       4.5869     -0.00000
      7       6.0344     -0.00000
      8       6.7665     -0.00000
      9       7.0759     -0.00000
     10       8.7659      0.00000
     11      10.5408      0.00000
     12      10.7907      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5128      1.00000
      2      -7.4873      1.00000
      3      -4.2649      1.00000
      4      -0.1409      1.00000
      5       3.7865     -0.00000
      6       4.5869     -0.00000
      7       6.0344     -0.00000
      8       6.7665     -0.00000
      9       7.0759     -0.00000
     10       8.7659      0.00000
     11      10.5408      0.00000
     12      10.7907      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7666      1.00000
      2      -5.7296      1.00000
      3      -2.5205      1.00000
      4       0.4023      1.00000
      5       1.7347      0.84727
      6       2.6031     -0.00000
      7       5.5668     -0.00000
      8       5.8038     -0.00000
      9       8.1805      0.00000
     10       8.4448      0.00000
     11       9.1532      0.00000
     12       9.7579      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7666      1.00000
      2      -5.7296      1.00000
      3      -2.5205      1.00000
      4       0.4023      1.00000
      5       1.7347      0.84727
      6       2.6031     -0.00000
      7       5.5668     -0.00000
      8       5.8038     -0.00000
      9       8.1805      0.00000
     10       8.4448      0.00000
     11       9.1532      0.00000
     12       9.7579      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7666      1.00000
      2      -5.7296      1.00000
      3      -2.5205      1.00000
      4       0.4023      1.00000
      5       1.7347      0.84727
      6       2.6031     -0.00000
      7       5.5668     -0.00000
      8       5.8038     -0.00000
      9       8.1805      0.00000
     10       8.4448      0.00000
     11       9.1532      0.00000
     12       9.7579      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5139      1.00000
      2      -3.4948      1.00000
      3      -2.7806      1.00000
      4      -0.8396      1.00000
      5       0.0948      1.00000
      6       2.5635     -0.00000
      7       3.8515     -0.00000
      8       6.2210     -0.00000
      9       7.7524      0.00000
     10       9.3639      0.00000
     11       9.6125      0.00000
     12      10.9899      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5139      1.00000
      2      -3.4948      1.00000
      3      -2.7806      1.00000
      4      -0.8396      1.00000
      5       0.0948      1.00000
      6       2.5635     -0.00000
      7       3.8515     -0.00000
      8       6.2210     -0.00000
      9       7.7524      0.00000
     10       9.3639      0.00000
     11       9.6125      0.00000
     12      10.9899      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5139      1.00000
      2      -3.4948      1.00000
      3      -2.7806      1.00000
      4      -0.8396      1.00000
      5       0.0948      1.00000
      6       2.5635     -0.00000
      7       3.8515     -0.00000
      8       6.2210     -0.00000
      9       7.7524      0.00000
     10       9.3639      0.00000
     11       9.6125      0.00000
     12      10.9899      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -8.9902      1.00000
      3      -5.7825      1.00000
      4      -1.6175      1.00000
      5       2.9739     -0.00000
      6       5.4686     -0.00000
      7       5.8183     -0.00000
      8       9.3915      0.00000
      9       9.7929      0.00000
     10      10.2842      0.00000
     11      10.2905      0.00000
     12      11.4052      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -8.9902      1.00000
      3      -5.7825      1.00000
      4      -1.6175      1.00000
      5       2.9739     -0.00000
      6       5.4686     -0.00000
      7       5.8183     -0.00000
      8       9.3915      0.00000
      9       9.7929      0.00000
     10      10.2842      0.00000
     11      10.2905      0.00000
     12      11.4052      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -8.9902      1.00000
      3      -5.7825      1.00000
      4      -1.6175      1.00000
      5       2.9739     -0.00000
      6       5.4686     -0.00000
      7       5.8183     -0.00000
      8       9.3915      0.00000
      9       9.7929      0.00000
     10      10.2842      0.00000
     11      10.2905      0.00000
     12      11.4052      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0105      1.00000
      2      -7.9885      1.00000
      3      -4.7701      1.00000
      4      -0.6262      1.00000
      5       3.7752     -0.00000
      6       5.9137     -0.00000
      7       6.4622     -0.00000
      8       6.7913     -0.00000
      9       7.9333      0.00000
     10       8.5453      0.00000
     11      10.1426      0.00000
     12      10.2176      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0105      1.00000
      2      -7.9885      1.00000
      3      -4.7701      1.00000
      4      -0.6262      1.00000
      5       3.7752     -0.00000
      6       5.9137     -0.00000
      7       6.4622     -0.00000
      8       6.7913     -0.00000
      9       7.9333      0.00000
     10       8.5453      0.00000
     11      10.1426      0.00000
     12      10.2176      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0105      1.00000
      2      -7.9885      1.00000
      3      -4.7701      1.00000
      4      -0.6262      1.00000
      5       3.7752     -0.00000
      6       5.9137     -0.00000
      7       6.4622     -0.00000
      8       6.7913     -0.00000
      9       7.9333      0.00000
     10       8.5453      0.00000
     11      10.1426      0.00000
     12      10.2176      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.0105      1.00000
      2      -7.9885      1.00000
      3      -4.7701      1.00000
      4      -0.6262      1.00000
      5       3.7752     -0.00000
      6       5.9137     -0.00000
      7       6.4622     -0.00000
      8       6.7913     -0.00000
      9       7.9333      0.00000
     10       8.5453      0.00000
     11      10.1426      0.00000
     12      10.2176      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1     -10.0105      1.00000
      2      -7.9885      1.00000
      3      -4.7701      1.00000
      4      -0.6262      1.00000
      5       3.7752     -0.00000
      6       5.9137     -0.00000
      7       6.4622     -0.00000
      8       6.7913     -0.00000
      9       7.9333      0.00000
     10       8.5453      0.00000
     11      10.1426      0.00000
     12      10.2176      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0105      1.00000
      2      -7.9885      1.00000
      3      -4.7701      1.00000
      4      -0.6262      1.00000
      5       3.7752     -0.00000
      6       5.9137     -0.00000
      7       6.4622     -0.00000
      8       6.7913     -0.00000
      9       7.9333      0.00000
     10       8.5453      0.00000
     11      10.1426      0.00000
     12      10.2176      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5157      1.00000
      2      -6.4820      1.00000
      3      -3.2569      1.00000
      4       0.7835      1.00000
      5       2.5155     -0.00001
      6       4.3649     -0.00000
      7       5.2303     -0.00000
      8       7.0618     -0.00000
      9       7.2772     -0.00000
     10       7.8397      0.00000
     11       8.1294      0.00000
     12       9.2988      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5157      1.00000
      2      -6.4820      1.00000
      3      -3.2569      1.00000
      4       0.7835      1.00000
      5       2.5155     -0.00001
      6       4.3649     -0.00000
      7       5.2303     -0.00000
      8       7.0618     -0.00000
      9       7.2772     -0.00000
     10       7.8397      0.00000
     11       8.1294      0.00000
     12       9.2988      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5157      1.00000
      2      -6.4820      1.00000
      3      -3.2569      1.00000
      4       0.7835      1.00000
      5       2.5155     -0.00001
      6       4.3649     -0.00000
      7       5.2303     -0.00000
      8       7.0618     -0.00000
      9       7.2772     -0.00000
     10       7.8397      0.00000
     11       8.1294      0.00000
     12       9.2988      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.5157      1.00000
      2      -6.4820      1.00000
      3      -3.2569      1.00000
      4       0.7835      1.00000
      5       2.5155     -0.00001
      6       4.3649     -0.00000
      7       5.2303     -0.00000
      8       7.0618     -0.00000
      9       7.2772     -0.00000
     10       7.8397      0.00000
     11       8.1294      0.00000
     12       9.2988      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.5157      1.00000
      2      -6.4820      1.00000
      3      -3.2569      1.00000
      4       0.7835      1.00000
      5       2.5155     -0.00001
      6       4.3649     -0.00000
      7       5.2303     -0.00000
      8       7.0618     -0.00000
      9       7.2772     -0.00000
     10       7.8397      0.00000
     11       8.1294      0.00000
     12       9.2988      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.5157      1.00000
      2      -6.4820      1.00000
      3      -3.2569      1.00000
      4       0.7835      1.00000
      5       2.5155     -0.00001
      6       4.3649     -0.00000
      7       5.2303     -0.00000
      8       7.0618     -0.00000
      9       7.2772     -0.00000
     10       7.8397      0.00000
     11       8.1294      0.00000
     12       9.2988      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -4.4746      1.00000
      3      -1.5001      1.00000
      4      -0.7656      1.00000
      5       1.1484      1.00001
      6       2.8708     -0.00000
      7       4.2196     -0.00000
      8       6.4793     -0.00000
      9       6.9756     -0.00000
     10       8.0612      0.00000
     11       8.6697      0.00000
     12       9.3413      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -4.4746      1.00000
      3      -1.5001      1.00000
      4      -0.7656      1.00000
      5       1.1484      1.00001
      6       2.8708     -0.00000
      7       4.2196     -0.00000
      8       6.4793     -0.00000
      9       6.9756     -0.00000
     10       8.0612      0.00000
     11       8.6697      0.00000
     12       9.3413      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -4.4746      1.00000
      3      -1.5001      1.00000
      4      -0.7656      1.00000
      5       1.1484      1.00001
      6       2.8708     -0.00000
      7       4.2196     -0.00000
      8       6.4793     -0.00000
      9       6.9756     -0.00000
     10       8.0612      0.00000
     11       8.6697      0.00000
     12       9.3413      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -4.4746      1.00000
      3      -1.5001      1.00000
      4      -0.7656      1.00000
      5       1.1484      1.00001
      6       2.8708     -0.00000
      7       4.2196     -0.00000
      8       6.4793     -0.00000
      9       6.9756     -0.00000
     10       8.0612      0.00000
     11       8.6697      0.00000
     12       9.3413      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -4.4746      1.00000
      3      -1.5001      1.00000
      4      -0.7656      1.00000
      5       1.1484      1.00001
      6       2.8708     -0.00000
      7       4.2196     -0.00000
      8       6.4793     -0.00000
      9       6.9756     -0.00000
     10       8.0612      0.00000
     11       8.6697      0.00000
     12       9.3413      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -4.4746      1.00000
      3      -1.5001      1.00000
      4      -0.7656      1.00000
      5       1.1484      1.00001
      6       2.8708     -0.00000
      7       4.2196     -0.00000
      8       6.4793     -0.00000
      9       6.9756     -0.00000
     10       8.0612      0.00000
     11       8.6697      0.00000
     12       9.3413      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.0207      1.00000
      2      -4.0109      1.00000
      3      -2.2920      1.00000
      4      -1.6161      1.00000
      5       1.1949      1.00004
      6       1.5686      1.03485
      7       5.1155     -0.00000
      8       5.1804     -0.00000
      9       6.5817     -0.00000
     10       8.2894      0.00000
     11       9.0006      0.00000
     12       9.3766      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0207      1.00000
      2      -4.0109      1.00000
      3      -2.2920      1.00000
      4      -1.6161      1.00000
      5       1.1949      1.00004
      6       1.5686      1.03485
      7       5.1155     -0.00000
      8       5.1804     -0.00000
      9       6.5817     -0.00000
     10       8.2894      0.00000
     11       9.0006      0.00000
     12       9.3766      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0207      1.00000
      2      -4.0109      1.00000
      3      -2.2920      1.00000
      4      -1.6161      1.00000
      5       1.1949      1.00004
      6       1.5686      1.03485
      7       5.1155     -0.00000
      8       5.1804     -0.00000
      9       6.5817     -0.00000
     10       8.2894      0.00000
     11       9.0006      0.00000
     12       9.3766      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7651      1.00000
      2      -6.7323      1.00000
      3      -3.5056      1.00000
      4       0.5895      1.00000
      5       4.3294     -0.00000
      6       4.7146     -0.00000
      7       5.4236     -0.00000
      8       6.3159     -0.00000
      9       7.0796     -0.00000
     10       7.4077      0.00000
     11       7.7129      0.00000
     12       9.6450      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7651      1.00000
      2      -6.7323      1.00000
      3      -3.5056      1.00000
      4       0.5895      1.00000
      5       4.3294     -0.00000
      6       4.7146     -0.00000
      7       5.4236     -0.00000
      8       6.3159     -0.00000
      9       7.0796     -0.00000
     10       7.4077      0.00000
     11       7.7129      0.00000
     12       9.6484      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7651      1.00000
      2      -6.7323      1.00000
      3      -3.5056      1.00000
      4       0.5895      1.00000
      5       4.3294     -0.00000
      6       4.7146     -0.00000
      7       5.4236     -0.00000
      8       6.3159     -0.00000
      9       7.0796     -0.00000
     10       7.4077      0.00000
     11       7.7129      0.00000
     12       9.6481      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
      5       2.3903     -0.00025
      6       3.2683     -0.00000
      7       3.8676     -0.00000
      8       5.6103     -0.00000
      9       6.4639     -0.00000
     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
      5       2.3903     -0.00025
      6       3.2683     -0.00000
      7       3.8676     -0.00000
      8       5.6103     -0.00000
      9       6.4639     -0.00000
     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
      5       2.3903     -0.00025
      6       3.2683     -0.00000
      7       3.8676     -0.00000
      8       5.6103     -0.00000
      9       6.4639     -0.00000
     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
      5       2.3903     -0.00025
      6       3.2683     -0.00000
      7       3.8676     -0.00000
      8       5.6103     -0.00000
      9       6.4639     -0.00000
     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
      5       2.3903     -0.00025
      6       3.2683     -0.00000
      7       3.8676     -0.00000
      8       5.6103     -0.00000
      9       6.4639     -0.00000
     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
      5       2.3903     -0.00025
      6       3.2683     -0.00000
      7       3.8676     -0.00000
      8       5.6103     -0.00000
      9       6.4639     -0.00000
     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5442      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5442      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0117      1.00000
      2      -2.9669      1.00000
      3      -0.1652      1.00000
      4       0.3621      1.00000
      5       0.9158      1.00000
      6       2.1705     -0.01768
      7       3.0504     -0.00000
      8       4.3370     -0.00000
      9       5.6066     -0.00000
     10       5.9122     -0.00000
     11       7.9564      0.00000
     12       9.0726      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0117      1.00000
      2      -2.9669      1.00000
      3      -0.1652      1.00000
      4       0.3621      1.00000
      5       0.9158      1.00000
      6       2.1705     -0.01768
      7       3.0504     -0.00000
      8       4.3370     -0.00000
      9       5.6066     -0.00000
     10       5.9122     -0.00000
     11       7.9564      0.00000
     12       9.0726      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0117      1.00000
      2      -2.9669      1.00000
      3      -0.1652      1.00000
      4       0.3621      1.00000
      5       0.9158      1.00000
      6       2.1705     -0.01768
      7       3.0504     -0.00000
      8       4.3370     -0.00000
      9       5.6066     -0.00000
     10       5.9122     -0.00000
     11       7.9564      0.00000
     12       9.0726      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5395      1.00000
      2      -2.5015      1.00000
      3      -0.8467      1.00000
      4      -0.1393      1.00000
      5       0.1580      1.00000
      6       1.8976      0.21948
      7       3.2137     -0.00000
      8       3.2336     -0.00000
      9       5.4900     -0.00000
     10       6.5494     -0.00000
     11       6.5943     -0.00000
     12       8.7045      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5395      1.00000
      2      -2.5015      1.00000
      3      -0.8467      1.00000
      4      -0.1393      1.00000
      5       0.1580      1.00000
      6       1.8976      0.21948
      7       3.2137     -0.00000
      8       3.2336     -0.00000
      9       5.4900     -0.00000
     10       6.5494     -0.00000
     11       6.5943     -0.00000
     12       8.7045      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5395      1.00000
      2      -2.5015      1.00000
      3      -0.8467      1.00000
      4      -0.1393      1.00000
      5       0.1580      1.00000
      6       1.8976      0.21948
      7       3.2137     -0.00000
      8       3.2336     -0.00000
      9       5.4900     -0.00000
     10       6.5494     -0.00000
     11       6.5943     -0.00000
     12       8.7045      0.00000
 Fermi energy:         1.8263917570

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7499      1.00000
      2      -9.7396      1.00000
      3      -6.5399      1.00000
      4      -2.3594      1.00000
      5       2.3419     -0.00081
      6       4.8639     -0.00000
      7       5.2151     -0.00000
      8       9.0947      0.00000
      9       9.4192      0.00000
     10      15.0353      0.00000
     11      15.0357      0.00000
     12      15.1597      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5016      1.00000
      2      -9.4899      1.00000
      3      -6.2877      1.00000
      4      -2.1128      1.00000
      5       2.5538     -0.00000
      6       5.0676     -0.00000
      7       5.4172     -0.00000
      8       9.2634      0.00000
      9       9.6057      0.00000
     10      11.8523      0.00000
     11      13.2303      0.00000
     12      13.2911      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5016      1.00000
      2      -9.4899      1.00000
      3      -6.2877      1.00000
      4      -2.1128      1.00000
      5       2.5538     -0.00000
      6       5.0676     -0.00000
      7       5.4172     -0.00000
      8       9.2634      0.00000
      9       9.6057      0.00000
     10      11.8523      0.00000
     11      13.2303      0.00000
     12      13.2911      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.5016      1.00000
      2      -9.4899      1.00000
      3      -6.2877      1.00000
      4      -2.1128      1.00000
      5       2.5538     -0.00000
      6       5.0676     -0.00000
      7       5.4172     -0.00000
      8       9.2634      0.00000
      9       9.6057      0.00000
     10      11.8523      0.00000
     11      13.2303      0.00000
     12      13.2911      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7565      1.00000
      2      -8.7401      1.00000
      3      -5.5297      1.00000
      4      -1.3697      1.00000
      5       3.1799     -0.00000
      6       5.6563     -0.00000
      7       6.0125     -0.00000
      8       7.9679      0.00000
      9       9.5377      0.00000
     10       9.9085      0.00000
     11      10.3311      0.00000
     12      11.7028      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7565      1.00000
      2      -8.7401      1.00000
      3      -5.5297      1.00000
      4      -1.3697      1.00000
      5       3.1799     -0.00000
      6       5.6563     -0.00000
      7       6.0125     -0.00000
      8       7.9679      0.00000
      9       9.5377      0.00000
     10       9.9085      0.00000
     11      10.3311      0.00000
     12      11.7028      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.7565      1.00000
      2      -8.7401      1.00000
      3      -5.5297      1.00000
      4      -1.3697      1.00000
      5       3.1799     -0.00000
      6       5.6563     -0.00000
      7       6.0125     -0.00000
      8       7.9679      0.00000
      9       9.5377      0.00000
     10       9.9085      0.00000
     11      10.3311      0.00000
     12      11.7028      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5128      1.00000
      2      -7.4873      1.00000
      3      -4.2649      1.00000
      4      -0.1409      1.00000
      5       3.7865     -0.00000
      6       4.5869     -0.00000
      7       6.0344     -0.00000
      8       6.7665     -0.00000
      9       7.0759     -0.00000
     10       8.7659      0.00000
     11      10.5408      0.00000
     12      10.7907      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5128      1.00000
      2      -7.4873      1.00000
      3      -4.2649      1.00000
      4      -0.1409      1.00000
      5       3.7865     -0.00000
      6       4.5869     -0.00000
      7       6.0344     -0.00000
      8       6.7665     -0.00000
      9       7.0759     -0.00000
     10       8.7659      0.00000
     11      10.5408      0.00000
     12      10.7907      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5128      1.00000
      2      -7.4873      1.00000
      3      -4.2649      1.00000
      4      -0.1409      1.00000
      5       3.7865     -0.00000
      6       4.5869     -0.00000
      7       6.0344     -0.00000
      8       6.7665     -0.00000
      9       7.0759     -0.00000
     10       8.7659      0.00000
     11      10.5408      0.00000
     12      10.7907      0.00000

 k-point    11 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7666      1.00000
      2      -5.7296      1.00000
      3      -2.5205      1.00000
      4       0.4023      1.00000
      5       1.7347      0.84727
      6       2.6031     -0.00000
      7       5.5668     -0.00000
      8       5.8038     -0.00000
      9       8.1805      0.00000
     10       8.4448      0.00000
     11       9.1532      0.00000
     12       9.7579      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.7666      1.00000
      2      -5.7296      1.00000
      3      -2.5205      1.00000
      4       0.4023      1.00000
      5       1.7347      0.84727
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     11       9.1532      0.00000
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 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
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     11       9.6125      0.00000
     12      10.9899      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
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     11       9.6125      0.00000
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 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.5139      1.00000
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     11       9.6125      0.00000
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 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
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     10      10.2842      0.00000
     11      10.2905      0.00000
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 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
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     10      10.2842      0.00000
     11      10.2905      0.00000
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 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
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     10      10.2842      0.00000
     11      10.2905      0.00000
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 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
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     11      10.1426      0.00000
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 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
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     11      10.1426      0.00000
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 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.0105      1.00000
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     11      10.1426      0.00000
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 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
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     11      10.1426      0.00000
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 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
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 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
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     10       7.8397      0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
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 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
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 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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     11       9.0006      0.00000
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 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0207      1.00000
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     10       8.2894      0.00000
     11       9.0006      0.00000
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 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.0207      1.00000
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     10       8.2894      0.00000
     11       9.0006      0.00000
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 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7651      1.00000
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     10       7.4077      0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.7651      1.00000
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      3      -3.5056      1.00000
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     10       7.4077      0.00000
     11       7.7129      0.00000
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 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.7651      1.00000
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     10       7.4077      0.00000
     11       7.7129      0.00000
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 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
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     10       6.6898     -0.00000
     11       8.5120      0.00000
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 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
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      3      -1.7740      1.00000
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     10       6.6898     -0.00000
     11       8.5120      0.00000
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 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
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      8       5.6103     -0.00000
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     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
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      8       5.6103     -0.00000
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     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
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      8       5.6103     -0.00000
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     10       6.6898     -0.00000
     11       8.5120      0.00000
     12       9.0252      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.0160      1.00000
      2      -4.9706      1.00000
      3      -1.7740      1.00000
      4       1.1199      1.00000
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     10       6.6898     -0.00000
     11       8.5120      0.00000
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 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
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     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
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     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5442      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
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      8       4.5907     -0.00000
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     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5441      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.7622      1.00000
      2      -2.7380      1.00000
      3      -2.0417      1.00000
      4      -0.1022      1.00000
      5       0.7995      1.00000
      6       2.8537     -0.00000
      7       3.7643     -0.00000
      8       4.5907     -0.00000
      9       5.5037     -0.00000
     10       6.9105     -0.00000
     11       8.2876      0.00000
     12       8.5442      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0117      1.00000
      2      -2.9669      1.00000
      3      -0.1652      1.00000
      4       0.3621      1.00000
      5       0.9158      1.00000
      6       2.1705     -0.01768
      7       3.0504     -0.00000
      8       4.3370     -0.00000
      9       5.6066     -0.00000
     10       5.9122     -0.00000
     11       7.9564      0.00000
     12       9.0726      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0117      1.00000
      2      -2.9669      1.00000
      3      -0.1652      1.00000
      4       0.3621      1.00000
      5       0.9158      1.00000
      6       2.1705     -0.01768
      7       3.0504     -0.00000
      8       4.3370     -0.00000
      9       5.6066     -0.00000
     10       5.9122     -0.00000
     11       7.9564      0.00000
     12       9.0726      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -5.0117      1.00000
      2      -2.9669      1.00000
      3      -0.1652      1.00000
      4       0.3621      1.00000
      5       0.9158      1.00000
      6       2.1705     -0.01768
      7       3.0504     -0.00000
      8       4.3370     -0.00000
      9       5.6066     -0.00000
     10       5.9122     -0.00000
     11       7.9564      0.00000
     12       9.0726      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.5395      1.00000
      2      -2.5015      1.00000
      3      -0.8467      1.00000
      4      -0.1393      1.00000
      5       0.1580      1.00000
      6       1.8976      0.21948
      7       3.2137     -0.00000
      8       3.2336     -0.00000
      9       5.4900     -0.00000
     10       6.5494     -0.00000
     11       6.5943     -0.00000
     12       8.7045      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5395      1.00000
      2      -2.5015      1.00000
      3      -0.8467      1.00000
      4      -0.1393      1.00000
      5       0.1580      1.00000
      6       1.8976      0.21948
      7       3.2137     -0.00000
      8       3.2336     -0.00000
      9       5.4900     -0.00000
     10       6.5494     -0.00000
     11       6.5943     -0.00000
     12       8.7045      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.5395      1.00000
      2      -2.5015      1.00000
      3      -0.8467      1.00000
      4      -0.1393      1.00000
      5       0.1580      1.00000
      6       1.8976      0.21948
      7       3.2137     -0.00000
      8       3.2336     -0.00000
      9       5.4900     -0.00000
     10       6.5494     -0.00000
     11       6.5943     -0.00000
     12       8.7045      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
  8.112  13.850  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.850  23.640  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.802  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.112  13.850  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.850  23.640  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.796  -0.000   0.000
 -0.006  -0.010  -0.000   5.474  -0.000  -0.000  15.802  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
117.502 -62.747   0.000  -0.290  -0.000  -0.000   0.010   0.000
-62.747  33.508  -0.000   0.146   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.064   0.000  -0.000  -0.320  -0.000   0.000
 -0.290   0.146   0.000   1.688   0.000  -0.000  -0.259  -0.000
 -0.000   0.000  -0.000   0.000   2.064   0.000  -0.000  -0.320
 -0.000   0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.259  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     58.2093: real time     58.4189
    FORNL :  cpu time      0.1545: real time      0.1555
    FORCOR:  cpu time      1.1373: real time      1.1398
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.289E-06 0.169E-06 0.119E+03   -.865E-13 -.517E-13 -.118E+03   -.387E-06 -.225E-06 -.899E+00
   -.578E-07 0.439E-07 -.360E-01   0.131E-12 0.758E-13 0.269E-01   0.564E-07 -.576E-07 0.877E-03
   -.183E-06 -.355E-06 -.119E+03   -.418E-13 -.246E-13 0.118E+03   0.294E-06 0.425E-06 0.890E+00
 -----------------------------------------------------------------------------------------------
   -.665E-07 -.218E-06 -.687E-02   0.258E-14 -.536E-15 0.000E+00   -.370E-07 0.143E-06 -.815E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.007647
      2.85746      1.64976      2.36106         0.000001      0.000001     -0.003589
      0.00000      0.00000      4.72410        -0.000000     -0.000000     -0.004058
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.015746


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15063340 eV

  energy  without entropy=       -8.14947184  energy(sigma->0) =       -8.15024622
 
 d Force = 0.3267563E-05[ 0.264E-05, 0.390E-05]  d Energy = 0.1198022E-04-0.871E-05
 d Force =-0.4752792E-01[-0.475E-01,-0.475E-01]  d Ewald  =-0.4752792E-01 0.127E-10


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


    POTLOK:  cpu time      1.1389: real time      1.1414


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6385
 eigenvalue spectrum of G is  2.6385  2.6385


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    471.9274: real time    473.8082
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    50374. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1960. kBytes
   fftplans  :       3397. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       1969. kBytes
   wavefun   :       8853. kBytes
   fock_wrk  :       1742. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    11551.330
                            User time (sec):    10679.989
                          System time (sec):      871.342
                         Elapsed time (sec):    11597.322
  
                   Maximum memory used (kb):      272628.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       231082
                          Major page faults:            0
                 Voluntary context switches:         1015
