 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.23  13:33:57
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.137-   1 2.86   1 2.86   1 2.86   3 2.86   3 2.86   3 2.86
   3  0.667  0.667  0.274-   4 2.86   4 2.86   4 2.86   2 2.86   2 2.86   2 2.86
   4  0.000  0.000  0.412-   3 2.86   3 2.86   3 2.86
 

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


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

                                     Primitive cell                                     

  volume of cell :     120.2050

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.031814653 -0.018368198  0.000000000     0.090909091  0.000000000  0.000000000
     0.000000000  0.036736397  0.000000000     0.000000000  0.090909091  0.000000000
     0.000000000  0.000000000  0.058825888     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.036736397  0.036736397  0.058825888

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

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


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




 Dimension of arrays:
   k-points           NKPTS =     61   k-points in BZ     NKDIM =    121   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 116228
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    80 NGYF=   80 NGZF=  448
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 27.72*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      30.05       202.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.759442  1.435137  7.847184  0.576752
  Thomas-Fermi vector in A             =   1.858237
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.008
   0.03181465 -0.01836820  0.00000000       0.017
   0.03181465  0.01836820  0.00000000       0.017
   0.00000000  0.03673640  0.00000000       0.017
   0.06362931 -0.03673640  0.00000000       0.017
   0.06362931  0.03673640  0.00000000       0.017
   0.00000000  0.07347279  0.00000000       0.017
   0.09544396 -0.05510460  0.00000000       0.017
   0.09544396  0.05510460  0.00000000       0.017
   0.00000000  0.11020919  0.00000000       0.017
   0.12725861 -0.07347279  0.00000000       0.017
   0.12725861  0.07347279  0.00000000       0.017
   0.00000000  0.14694559  0.00000000       0.017
   0.15907326 -0.09184099  0.00000000       0.017
   0.15907326  0.09184099  0.00000000       0.017
   0.00000000  0.18368198  0.00000000       0.017
   0.06362931  0.00000000  0.00000000       0.017
   0.03181465  0.05510460  0.00000000       0.017
  -0.03181465  0.05510460  0.00000000       0.017
   0.09544396 -0.01836820  0.00000000       0.017
   0.06362931  0.07347279  0.00000000       0.017
  -0.03181465  0.09184099  0.00000000       0.017
   0.06362931 -0.07347279  0.00000000       0.017
  -0.03181465 -0.09184099  0.00000000       0.017
  -0.09544396 -0.01836820  0.00000000       0.017
   0.12725861 -0.03673640  0.00000000       0.017
   0.09544396  0.09184099  0.00000000       0.017
  -0.03181465  0.12857739  0.00000000       0.017
   0.09544396 -0.09184099  0.00000000       0.017
  -0.03181465 -0.12857739  0.00000000       0.017
  -0.12725861 -0.03673640  0.00000000       0.017
   0.15907326 -0.05510460  0.00000000       0.017
   0.12725861  0.11020919  0.00000000       0.017
  -0.03181465  0.16531379  0.00000000       0.017
   0.12725861 -0.11020919  0.00000000       0.017
  -0.03181465 -0.16531379  0.00000000       0.017
  -0.15907326 -0.05510460  0.00000000       0.017
  -0.15907326  0.12857739  0.00000000       0.017
   0.15907326 -0.27552298  0.00000000       0.017
  -0.03181465  0.20205018  0.00000000       0.017
   0.12725861 -0.00000000  0.00000000       0.017
   0.06362931  0.11020919  0.00000000       0.017
  -0.06362931  0.11020919  0.00000000       0.017
   0.15907326 -0.01836820  0.00000000       0.017
   0.09544396  0.12857739  0.00000000       0.017
  -0.06362931  0.14694559  0.00000000       0.017
   0.09544396 -0.12857739  0.00000000       0.017
  -0.06362931 -0.14694559  0.00000000       0.017
  -0.15907326 -0.01836820  0.00000000       0.017
  -0.15907326  0.16531379  0.00000000       0.017
   0.12725861 -0.25715478  0.00000000       0.017
  -0.06362931  0.18368198  0.00000000       0.017
   0.12725861 -0.14694559  0.00000000       0.017
  -0.06362931  0.22041838  0.00000000       0.017
   0.15907326 -0.23878658  0.00000000       0.017
  -0.15907326  0.20205018  0.00000000       0.017
   0.09544396 -0.23878658  0.00000000       0.017
  -0.09544396  0.16531379  0.00000000       0.017
  -0.12725861  0.18368198  0.00000000       0.017
   0.12725861 -0.22041838  0.00000000       0.017
  -0.09544396  0.20205018  0.00000000       0.017
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.008
   0.09090909 -0.00000000  0.00000000       0.017
   0.09090909  0.09090909  0.00000000       0.017
   0.00000000  0.09090909  0.00000000       0.017
   0.18181818  0.00000000  0.00000000       0.017
   0.18181818  0.18181818  0.00000000       0.017
   0.00000000  0.18181818  0.00000000       0.017
   0.27272727 -0.00000000  0.00000000       0.017
   0.27272727  0.27272727  0.00000000       0.017
   0.00000000  0.27272727  0.00000000       0.017
   0.36363636 -0.00000000  0.00000000       0.017
   0.36363636  0.36363636  0.00000000       0.017
   0.00000000  0.36363636  0.00000000       0.017
   0.45454545 -0.00000000  0.00000000       0.017
   0.45454545  0.45454545  0.00000000       0.017
   0.00000000  0.45454545  0.00000000       0.017
   0.18181818  0.09090909  0.00000000       0.017
   0.09090909  0.18181818  0.00000000       0.017
  -0.09090909  0.09090909  0.00000000       0.017
   0.27272727  0.09090909  0.00000000       0.017
   0.18181818  0.27272727  0.00000000       0.017
  -0.09090909  0.18181818  0.00000000       0.017
   0.18181818 -0.09090909  0.00000000       0.017
  -0.09090909 -0.27272727  0.00000000       0.017
  -0.27272727 -0.18181818  0.00000000       0.017
   0.36363636  0.09090909  0.00000000       0.017
   0.27272727  0.36363636  0.00000000       0.017
  -0.09090909  0.27272727  0.00000000       0.017
   0.27272727 -0.09090909  0.00000000       0.017
  -0.09090909 -0.36363636  0.00000000       0.017
  -0.36363636 -0.27272727  0.00000000       0.017
   0.45454545  0.09090909  0.00000000       0.017
   0.36363636  0.45454545  0.00000000       0.017
  -0.09090909  0.36363636  0.00000000       0.017
   0.36363636 -0.09090909  0.00000000       0.017
  -0.09090909 -0.45454545  0.00000000       0.017
  -0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.09090909  0.00000000       0.017
   0.45454545 -0.45454545  0.00000000       0.017
  -0.09090909  0.45454545  0.00000000       0.017
   0.36363636  0.18181818  0.00000000       0.017
   0.18181818  0.36363636  0.00000000       0.017
  -0.18181818  0.18181818  0.00000000       0.017
   0.45454545  0.18181818  0.00000000       0.017
   0.27272727  0.45454545  0.00000000       0.017
  -0.18181818  0.27272727  0.00000000       0.017
   0.27272727 -0.18181818  0.00000000       0.017
  -0.18181818 -0.45454545  0.00000000       0.017
  -0.45454545 -0.27272727  0.00000000       0.017
  -0.45454545  0.18181818  0.00000000       0.017
   0.36363636 -0.45454545  0.00000000       0.017
  -0.18181818  0.36363636  0.00000000       0.017
   0.36363636 -0.18181818  0.00000000       0.017
  -0.18181818  0.45454545  0.00000000       0.017
   0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.27272727  0.00000000       0.017
   0.27272727 -0.45454545  0.00000000       0.017
  -0.27272727  0.27272727  0.00000000       0.017
  -0.36363636  0.27272727  0.00000000       0.017
   0.36363636 -0.36363636  0.00000000       0.017
  -0.27272727  0.36363636  0.00000000       0.017
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


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


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

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

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


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 84

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

 real space projection operators:
  total allocation   :        356.20 KBytes
  max/ min on nodes  :        105.75         72.14

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

 total amount of memory used by VASP MPI-rank0    49402. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :      10119. kBytes
 
     INWAV:  cpu time      0.2773: real time      0.2781
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         7130 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.7804: real time      0.7830
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time    136.9776: real time    137.5544
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1034: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time    138.6612: real time    139.2754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012414E+02  (-0.1237174E+00)
 number of electron      12.0000000 magnetization       0.0000091
 augmentation part       -0.1704309 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99104185
  -exchange      EXHF   =        26.44000751
  -V(xc)+E(xc)   XCENC  =       -66.97483178
  PAW double counting   =       338.82565699     -258.07864565
  entropy T*S    EENTRO =        -0.00987079
  eigenvalues    EBANDS =       -33.84644793
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.12414018 eV

  energy without entropy =      -10.11426940  energy(sigma->0) =      -10.12084992
  exchange ACFDT corr.  =        -0.01132474  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4089: real time      0.4102
    SETDIJ:  cpu time      0.7984: real time      0.8001
    TRIAL :  cpu time    135.9926: real time    136.5138
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1023: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    137.3047: real time    137.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150435E+00  (-0.1568548E+00)
 number of electron      12.0000000 magnetization       0.0000117
 augmentation part       -0.1480397 magnetization       0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54159423
  -exchange      EXHF   =        26.44171307
  -V(xc)+E(xc)   XCENC  =       -66.95527102
  PAW double counting   =       497.00319444     -416.24092149
  entropy T*S    EENTRO =        -0.00950543
  eigenvalues    EBANDS =       -34.44767645
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23918373 eV

  energy without entropy =      -10.22967830  energy(sigma->0) =      -10.23601525
  exchange ACFDT corr.  =        -0.01151370  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4073: real time      0.4085
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    134.5019: real time    134.9938
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1032: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time    135.8097: real time    136.3048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409697E+00  (-0.1416476E+00)
 number of electron      12.0000000 magnetization       0.0000169
 augmentation part       -0.1248138 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19933847
  -exchange      EXHF   =        26.44797656
  -V(xc)+E(xc)   XCENC  =       -66.92849339
  PAW double counting   =       973.56569665     -892.78435323
  entropy T*S    EENTRO =        -0.00900739
  eigenvalues    EBANDS =       -34.98337886
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38015341 eV

  energy without entropy =      -10.37114602  energy(sigma->0) =      -10.37715094
  exchange ACFDT corr.  =        -0.01072187  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4059: real time      0.4071
    SETDIJ:  cpu time      0.7928: real time      0.7943
    TRIAL :  cpu time    135.6923: real time    136.2079
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time    136.9972: real time    137.5161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267730E+00  (-0.1179435E+00)
 number of electron      12.0000000 magnetization       0.0000233
 augmentation part       -0.1035681 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.18416003
  -exchange      EXHF   =        26.45956451
  -V(xc)+E(xc)   XCENC  =       -66.90362432
  PAW double counting   =      2098.14131751    -2017.34484317
  entropy T*S    EENTRO =        -0.00839385
  eigenvalues    EBANDS =       -35.17741621
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50692636 eV

  energy without entropy =      -10.49853251  energy(sigma->0) =      -10.50412841
  exchange ACFDT corr.  =        -0.00987149  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4063: real time      0.4076
    SETDIJ:  cpu time      0.7917: real time      0.7932
    TRIAL :  cpu time    135.3706: real time    135.8756
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1035: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    136.6744: real time    137.1825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1068109E+00  (-0.9814892E-01)
 number of electron      12.0000000 magnetization       0.0000287
 augmentation part       -0.0850837 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.38086187
  -exchange      EXHF   =        26.47340503
  -V(xc)+E(xc)   XCENC  =       -66.88634136
  PAW double counting   =      4266.64732050    -4185.84345566
  entropy T*S    EENTRO =        -0.00770470
  eigenvalues    EBANDS =       -35.12665281
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61373727 eV

  energy without entropy =      -10.60603257  energy(sigma->0) =      -10.61116904
  exchange ACFDT corr.  =        -0.00902872  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4057: real time      0.4070
    SETDIJ:  cpu time      0.7926: real time      0.7941
    TRIAL :  cpu time    134.7735: real time    135.2705
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1036: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time    136.0777: real time    136.5779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8939951E-01  (-0.8009332E-01)
 number of electron      12.0000000 magnetization       0.0000316
 augmentation part       -0.0690381 magnetization      -0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.60157504
  -exchange      EXHF   =        26.48503183
  -V(xc)+E(xc)   XCENC  =       -66.87834535
  PAW double counting   =      7818.81805659    -7738.01455512
  entropy T*S    EENTRO =        -0.00699338
  eigenvalues    EBANDS =       -35.01528775
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.70313678 eV

  energy without entropy =      -10.69614340  energy(sigma->0) =      -10.70080565
  exchange ACFDT corr.  =        -0.00823155  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4059: real time      0.4072
    SETDIJ:  cpu time      0.7928: real time      0.7944
    TRIAL :  cpu time    135.0297: real time    135.5319
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1053: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time    136.3359: real time    136.8413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7240273E-01  (-0.6187796E-01)
 number of electron      12.0000000 magnetization       0.0000317
 augmentation part       -0.0548090 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75279940
  -exchange      EXHF   =        26.49175904
  -V(xc)+E(xc)   XCENC  =       -66.87780406
  PAW double counting   =     12994.02026087   -12913.22275983
  entropy T*S    EENTRO =        -0.00629957
  eigenvalues    EBANDS =       -34.93844550
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.77553951 eV

  energy without entropy =      -10.76923994  energy(sigma->0) =      -10.77343965
  exchange ACFDT corr.  =        -0.00750889  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4080: real time      0.4092
    SETDIJ:  cpu time      0.7930: real time      0.7945
    TRIAL :  cpu time    134.7774: real time    135.2675
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1051: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time    136.0858: real time    136.5792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5515384E-01  (-0.4481642E-01)
 number of electron      12.0000000 magnetization       0.0000298
 augmentation part       -0.0420048 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.82682274
  -exchange      EXHF   =        26.49389985
  -V(xc)+E(xc)   XCENC  =       -66.88104328
  PAW double counting   =     19944.64811152   -19863.85882954
  entropy T*S    EENTRO =        -0.00563876
  eigenvalues    EBANDS =       -34.91095234
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83069335 eV

  energy without entropy =      -10.82505459  energy(sigma->0) =      -10.82881377
  exchange ACFDT corr.  =        -0.00686943  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4073
    SETDIJ:  cpu time      0.7929: real time      0.7944
    TRIAL :  cpu time    135.1991: real time    135.7160
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1049: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time    136.5053: real time    137.0254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3935063E-01  (-0.3034366E-01)
 number of electron      12.0000000 magnetization       0.0000269
 augmentation part       -0.0307122 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.85173941
  -exchange      EXHF   =        26.49384143
  -V(xc)+E(xc)   XCENC  =       -66.88451354
  PAW double counting   =     28684.71175158   -28603.93005748
  entropy T*S    EENTRO =        -0.00502042
  eigenvalues    EBANDS =       -34.91493056
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87004399 eV

  energy without entropy =      -10.86502357  energy(sigma->0) =      -10.86837051
  exchange ACFDT corr.  =        -0.00630393  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4060: real time      0.4073
    SETDIJ:  cpu time      0.7940: real time      0.7955
    TRIAL :  cpu time    135.0750: real time    135.5668
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1049: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time    136.3821: real time    136.8773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2620414E-01  (-0.1886601E-01)
 number of electron      12.0000000 magnetization       0.0000241
 augmentation part       -0.0213359 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86878696
  -exchange      EXHF   =        26.49401128
  -V(xc)+E(xc)   XCENC  =       -66.88629153
  PAW double counting   =     38862.16351389   -38781.38756345
  entropy T*S    EENTRO =        -0.00445768
  eigenvalues    EBANDS =       -34.91735369
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89624813 eV

  energy without entropy =      -10.89179044  energy(sigma->0) =      -10.89476223
  exchange ACFDT corr.  =        -0.00580443  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4059: real time      0.4072
    SETDIJ:  cpu time      0.7933: real time      0.7949
    TRIAL :  cpu time    135.0019: real time    135.4865
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1051: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time    136.3085: real time    136.7964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595968E-01  (-0.1058707E-01)
 number of electron      12.0000000 magnetization       0.0000221
 augmentation part       -0.0141355 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90469913
  -exchange      EXHF   =        26.49520576
  -V(xc)+E(xc)   XCENC  =       -66.88649966
  PAW double counting   =     49575.82703655   -49495.05502379
  entropy T*S    EENTRO =        -0.00395865
  eigenvalues    EBANDS =       -34.89501260
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91220780 eV

  energy without entropy =      -10.90824916  energy(sigma->0) =      -10.91088826
  exchange ACFDT corr.  =        -0.00537088  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4058: real time      0.4070
    SETDIJ:  cpu time      0.7928: real time      0.7943
    TRIAL :  cpu time    134.4112: real time    134.8942
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1058: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time    135.7178: real time    136.2041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8737815E-02  (-0.5345732E-02)
 number of electron      12.0000000 magnetization       0.0000208
 augmentation part       -0.0090139 magnetization      -0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94942153
  -exchange      EXHF   =        26.49678426
  -V(xc)+E(xc)   XCENC  =       -66.88628998
  PAW double counting   =     59657.88191907   -59577.11282188
  entropy T*S    EENTRO =        -0.00352241
  eigenvalues    EBANDS =       -34.85839967
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92094562 eV

  energy without entropy =      -10.91742321  energy(sigma->0) =      -10.91977148
  exchange ACFDT corr.  =        -0.00515192  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4062: real time      0.4074
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time    134.8415: real time    135.3278
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1021: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time    136.1474: real time    136.6370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285502E-02  (-0.2421643E-02)
 number of electron      12.0000000 magnetization       0.0000199
 augmentation part       -0.0056248 magnetization      -0.0000116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.98083008
  -exchange      EXHF   =        26.49803457
  -V(xc)+E(xc)   XCENC  =       -66.88649473
  PAW double counting   =     68169.85641857   -68089.08977007
  entropy T*S    EENTRO =        -0.00314362
  eigenvalues    EBANDS =       -34.83030973
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92523112 eV

  energy without entropy =      -10.92208750  energy(sigma->0) =      -10.92418325
  exchange ACFDT corr.  =        -0.00480728  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4057: real time      0.4069
    SETDIJ:  cpu time      0.7944: real time      0.7959
    TRIAL :  cpu time    134.4652: real time    134.9505
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time    135.7692: real time    136.2578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871143E-02  (-0.9774492E-03)
 number of electron      12.0000000 magnetization       0.0000194
 augmentation part       -0.0035429 magnetization      -0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99339254
  -exchange      EXHF   =        26.49883202
  -V(xc)+E(xc)   XCENC  =       -66.88716636
  PAW double counting   =     74643.38083659   -74562.61660995
  entropy T*S    EENTRO =        -0.00281728
  eigenvalues    EBANDS =       -34.81770115
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92710226 eV

  energy without entropy =      -10.92428499  energy(sigma->0) =      -10.92616317
  exchange ACFDT corr.  =        -0.00451600  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4055: real time      0.4067
    SETDIJ:  cpu time      0.7931: real time      0.7947
    TRIAL :  cpu time    135.1347: real time    135.6203
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    136.4371: real time    136.9260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7274699E-03  (-0.3759498E-03)
 number of electron      12.0000000 magnetization       0.0000190
 augmentation part       -0.0023741 magnetization      -0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99678468
  -exchange      EXHF   =        26.49941270
  -V(xc)+E(xc)   XCENC  =       -66.88791792
  PAW double counting   =     79054.71112155   -78973.94867670
  entropy T*S    EENTRO =        -0.00253898
  eigenvalues    EBANDS =       -34.81341016
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92782973 eV

  energy without entropy =      -10.92529075  energy(sigma->0) =      -10.92698341
  exchange ACFDT corr.  =        -0.00427123  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4073: real time      0.4085
    SETDIJ:  cpu time      0.7937: real time      0.7952
    TRIAL :  cpu time    135.0784: real time    135.5622
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1014: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time    136.3830: real time    136.8701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2754702E-03  (-0.1670342E-03)
 number of electron      12.0000000 magnetization       0.0000184
 augmentation part       -0.0018046 magnetization      -0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00002891
  -exchange      EXHF   =        26.49998312
  -V(xc)+E(xc)   XCENC  =       -66.88844014
  PAW double counting   =     81708.18105899   -81627.41981188
  entropy T*S    EENTRO =        -0.00230365
  eigenvalues    EBANDS =       -34.80957015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92810520 eV

  energy without entropy =      -10.92580155  energy(sigma->0) =      -10.92733732
  exchange ACFDT corr.  =        -0.00406733  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4075: real time      0.4087
    SETDIJ:  cpu time      0.7945: real time      0.7961
    TRIAL :  cpu time    135.1969: real time    135.6901
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1018: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time    136.5028: real time    136.9994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297161E-03  (-0.1013960E-03)
 number of electron      12.0000000 magnetization       0.0000175
 augmentation part       -0.0016020 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00504830
  -exchange      EXHF   =        26.50057466
  -V(xc)+E(xc)   XCENC  =       -66.88870354
  PAW double counting   =     83069.71253425   -82988.95191884
  entropy T*S    EENTRO =        -0.00210553
  eigenvalues    EBANDS =       -34.80461225
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92823492 eV

  energy without entropy =      -10.92612939  energy(sigma->0) =      -10.92753308
  exchange ACFDT corr.  =        -0.00389858  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4062: real time      0.4074
    SETDIJ:  cpu time      0.7973: real time      0.7988
    TRIAL :  cpu time    135.1552: real time    135.7366
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1018: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time    136.4627: real time    137.0475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8637014E-04  (-0.7453939E-04)
 number of electron      12.0000000 magnetization       0.0000165
 augmentation part       -0.0016017 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00988315
  -exchange      EXHF   =        26.50114187
  -V(xc)+E(xc)   XCENC  =       -66.88881047
  PAW double counting   =     83600.63239604   -83519.87201600
  entropy T*S    EENTRO =        -0.00193911
  eigenvalues    EBANDS =       -34.80028681
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92832129 eV

  energy without entropy =      -10.92638218  energy(sigma->0) =      -10.92767492
  exchange ACFDT corr.  =        -0.00375916  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4057: real time      0.4072
    SETDIJ:  cpu time      0.7944: real time      0.7962
    TRIAL :  cpu time    134.8807: real time    135.3661
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1017: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    136.1846: real time    136.6739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6687237E-04  (-0.5557272E-04)
 number of electron      12.0000000 magnetization       0.0000153
 augmentation part       -0.0016949 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01300439
  -exchange      EXHF   =        26.50164141
  -V(xc)+E(xc)   XCENC  =       -66.88886254
  PAW double counting   =     83668.26640637   -83587.50619102
  entropy T*S    EENTRO =        -0.00179971
  eigenvalues    EBANDS =       -34.79768165
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92838816 eV

  energy without entropy =      -10.92658846  energy(sigma->0) =      -10.92778826
  exchange ACFDT corr.  =        -0.00364393  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4058: real time      0.4070
    SETDIJ:  cpu time      0.7941: real time      0.7956
    TRIAL :  cpu time    134.8027: real time    135.2846
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1015: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time    136.1065: real time    136.5915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5084859E-04  (-0.3970704E-04)
 number of electron      12.0000000 magnetization       0.0000142
 augmentation part       -0.0018190 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01474379
  -exchange      EXHF   =        26.50205806
  -V(xc)+E(xc)   XCENC  =       -66.88890486
  PAW double counting   =     83519.88998669   -83439.12979983
  entropy T*S    EENTRO =        -0.00168330
  eigenvalues    EBANDS =       -34.79647833
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92843901 eV

  energy without entropy =      -10.92675571  energy(sigma->0) =      -10.92787791
  exchange ACFDT corr.  =        -0.00354875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4074
    SETDIJ:  cpu time      0.7951: real time      0.7966
    TRIAL :  cpu time    134.2451: real time    134.7268
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1017: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    135.5503: real time    136.0351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3665009E-04  (-0.2717422E-04)
 number of electron      12.0000000 magnetization       0.0000130
 augmentation part       -0.0019411 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01601889
  -exchange      EXHF   =        26.50239967
  -V(xc)+E(xc)   XCENC  =       -66.88894487
  PAW double counting   =     83296.33294911   -83215.57282023
  entropy T*S    EENTRO =        -0.00158636
  eigenvalues    EBANDS =       -34.79559991
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92847566 eV

  energy without entropy =      -10.92688930  energy(sigma->0) =      -10.92794688
  exchange ACFDT corr.  =        -0.00347027  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4073: real time      0.4085
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time    134.5969: real time    135.0782
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1019: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time    135.9032: real time    136.3877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2518958E-04  (-0.1789270E-04)
 number of electron      12.0000000 magnetization       0.0000120
 augmentation part       -0.0020439 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01726925
  -exchange      EXHF   =        26.50268083
  -V(xc)+E(xc)   XCENC  =       -66.88897740
  PAW double counting   =     83069.94542218   -82989.18533272
  entropy T*S    EENTRO =        -0.00150577
  eigenvalues    EBANDS =       -34.79468088
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92850085 eV

  energy without entropy =      -10.92699509  energy(sigma->0) =      -10.92799893
  exchange ACFDT corr.  =        -0.00340566  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4066: real time      0.4079
    SETDIJ:  cpu time      0.7939: real time      0.7954
    TRIAL :  cpu time    134.5652: real time    135.0508
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1014: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time    135.8691: real time    136.3579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1672329E-04  (-0.1161178E-04)
 number of electron      12.0000000 magnetization       0.0000110
 augmentation part       -0.0021229 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01840711
  -exchange      EXHF   =        26.50291472
  -V(xc)+E(xc)   XCENC  =       -66.88899843
  PAW double counting   =     82878.45966812   -82797.69954630
  entropy T*S    EENTRO =        -0.00143885
  eigenvalues    EBANDS =       -34.79388556
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92851757 eV

  energy without entropy =      -10.92707873  energy(sigma->0) =      -10.92803796
  exchange ACFDT corr.  =        -0.00335248  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4059: real time      0.4071
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time    135.3290: real time    135.8149
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1013: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time    136.6325: real time    137.1216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098420E-04  (-0.7638462E-05)
 number of electron      12.0000000 magnetization       0.0000100
 augmentation part       -0.0021803 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01934005
  -exchange      EXHF   =        26.50311043
  -V(xc)+E(xc)   XCENC  =       -66.88901113
  PAW double counting   =     82733.89370755   -82653.13363764
  entropy T*S    EENTRO =        -0.00138337
  eigenvalues    EBANDS =       -34.79316163
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92852856 eV

  energy without entropy =      -10.92714519  energy(sigma->0) =      -10.92806744
  exchange ACFDT corr.  =        -0.00330871  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4073
    SETDIJ:  cpu time      0.7946: real time      0.7961
    TRIAL :  cpu time    133.8312: real time    134.3072
    CORREC:  cpu time      0.0017: real time      0.0018
    EDDIAG:  cpu time    134.7638: real time    135.2637
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    269.8995: real time    270.8787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7298631E-05  (-0.5178434E-05)
 number of electron      12.0000000 magnetization       0.0000090
 augmentation part       -0.0022200 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.02008924
  -exchange      EXHF   =        26.50340898
  -V(xc)+E(xc)   XCENC  =       -66.88902126
  PAW double counting   =     82633.03507444   -82552.27501678
  entropy T*S    EENTRO =        -0.00133742
  eigenvalues    EBANDS =       -34.79261603
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92853586 eV

  energy without entropy =      -10.92719844  energy(sigma->0) =      -10.92809005
  exchange ACFDT corr.  =        -0.00327271  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.1104


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

 Fermi energy:         2.6621522642

 spin component 1

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

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02198
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02198
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02198
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

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

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

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

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7457      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8674     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4815     -0.00000
     10       7.6285     -0.00000
     11       8.3989      0.00000
     12       9.0562      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7457      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8673     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4810     -0.00000
     10       7.6283     -0.00000
     11       8.3985      0.00000
     12       9.7657      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7457      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8674     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4814     -0.00000
     10       7.6285     -0.00000
     11       8.3987      0.00000
     12       9.1607      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9765      1.00001
      7       2.5366      0.93695
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8597     -0.00000
     11       7.9136     -0.00000
     12      10.0961      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93693
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9135     -0.00000
     12      10.1164      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93698
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9135     -0.00000
     12      10.1498      0.00000

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

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

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

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

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6320      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02638
      7       5.1644     -0.00000
      8       7.1369     -0.00000
      9       7.3209     -0.00000
     10      10.4129      0.00000
     11      10.4308      0.00000
     12      11.2841      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6320      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02638
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1934      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
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      8       6.6785     -0.00000
      9       7.7154     -0.00000
     10       7.9514     -0.00000
     11       8.3203      0.00000
     12       9.1662      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
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     10       7.9514     -0.00000
     11       8.3203      0.00000
     12       9.1661      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
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     10       7.9514     -0.00000
     11       8.3203      0.00000
     12       9.1662      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
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     10       7.9514     -0.00000
     11       8.3203      0.00000
     12       9.1662      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
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      5      -0.1612      1.00000
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     10       7.9514     -0.00000
     11       8.3203      0.00000
     12       9.1662      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
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      8       6.6785     -0.00000
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     10       7.9514     -0.00000
     11       8.3203      0.00000
     12       9.1662      0.00000

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

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

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

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
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      8       5.2294     -0.00000
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     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

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

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

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
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      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2917      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
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      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2917      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2917      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
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      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2917      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2917      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00861
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2917      0.00000

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

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6746      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3037      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96108
      8       2.9082     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6746      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3038      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96106
      8       2.9082     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

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

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

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

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65282
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65278
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65275
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

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

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65276
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65280
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

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

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

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

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

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

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

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3227      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81561
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8719     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3227      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81564
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8742     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3226      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81569
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8788     -0.00000

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

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

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1925      1.00000
      2      -2.1178      1.00000
      3      -0.9112      1.00000
      4      -0.8689      1.00000
      5       0.5282      1.00000
      6       0.7343      1.00000
      7       1.6194      1.00000
      8       1.8397      1.00000
      9       3.9875     -0.00000
     10       4.3288     -0.00000
     11       4.7167     -0.00000
     12       6.7879     -0.00000
 Fermi energy:         2.6621522642

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3762      1.00000
      2     -10.0438      1.00000
      3      -7.9991      1.00000
      4      -5.2026      1.00000
      5      -1.8943      1.00000
      6       2.0973      1.00021
      7       4.5387     -0.00000
      8       6.5306     -0.00000
      9       6.7397     -0.00000
     10      10.8553      0.00000
     11      10.8700      0.00000
     12      15.5377      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02196
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02196
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02196
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

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

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

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

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

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

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

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93688
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9138     -0.00000
     12       9.9510      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93689
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9136     -0.00000
     12      10.0957      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93687
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9137     -0.00000
     12      10.0001      0.00000

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

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

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

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6320      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02648
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1867      0.00000

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

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6320      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02648
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1927      0.00000

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

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

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9504     -0.00000
     11       8.2711      0.00000
     12       9.1130      0.00000

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

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

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9503     -0.00000
     11       8.2711      0.00000
     12       9.1111      0.00000

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

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

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

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

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

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

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2912      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2912      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2912      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2911      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2912      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2912      0.00000

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

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

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

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

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

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

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

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65276
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65276
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65273
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65275
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65274
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

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

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

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

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

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

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

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3226      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81563
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8736     -0.00000

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

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3226      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81561
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8717     -0.00000

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

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

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


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.083  13.800   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.800  23.552   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.515 -62.746   0.000  -0.298  -0.000  -0.000   0.010   0.000
-62.746  33.503  -0.000   0.148   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.092  -0.000   0.000  -0.325   0.000  -0.000
 -0.298   0.148  -0.000   1.649   0.000   0.000  -0.254  -0.000
 -0.000   0.000   0.000   0.000   2.092  -0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000  -0.000   0.050  -0.000   0.000
  0.010  -0.004   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.325   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     98.5165: real time     98.8785
    FORNL :  cpu time      0.1958: real time      0.1971
    FORCOR:  cpu time      1.1950: real time      1.1977
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.580E-06 0.146E-04 0.156E+03   0.418E-13 0.242E-13 -.155E+03   0.285E-06 -.168E-04 -.944E+00
   0.985E-05 0.129E-04 0.515E+02   -.128E-12 -.808E-13 -.519E+02   -.973E-05 -.121E-04 0.434E+00
   0.737E-05 -.120E-04 -.515E+02   0.130E-12 0.805E-13 0.519E+02   -.645E-05 0.109E-04 -.434E+00
   -.119E-05 -.162E-04 -.156E+03   -.397E-13 -.246E-13 0.155E+03   0.336E-05 0.193E-04 0.944E+00
 -----------------------------------------------------------------------------------------------
   0.176E-04 -.560E-06 0.307E-04   0.416E-14 -.674E-15 -.284E-13   -.125E-04 0.121E-05 -.409E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000002     -0.034572
      1.42873      0.82488      2.33311        -0.000001      0.000001     -0.026878
      2.85746      1.64976      4.66621         0.000000     -0.000001      0.026730
      0.00000      0.00000      6.99932         0.000001      0.000003      0.034720
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000001      0.000028


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



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

  energy  without entropy=      -10.92719844  energy(sigma->0) =      -10.92809005
 


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


    POTLOK:  cpu time      1.2003: real time      1.2030


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.926E-04   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.6746: real time      0.7643
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0292: real time      0.0293
    POTLOK:  cpu time      1.1978: real time      1.2007
    EDDIAG:  cpu time    135.2966: real time    135.7974
    CHARGE:  cpu time      0.1020: real time      0.1025
 writing wavefunctions
     LOOP+:  cpu time   3781.6142: real time   3795.7197


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


    POTLOK:  cpu time      0.4070: real time      0.4082
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time    134.7252: real time    135.2204
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    136.0314: real time    136.5342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2957107E-04  (-0.4683672E-04)
 number of electron      12.0000000 magnetization       0.0000024
 augmentation part       -0.0022532 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543560
  -Hartree energ DENC   =      -508.80658629
  -exchange      EXHF   =        26.50264573
  -V(xc)+E(xc)   XCENC  =       -66.88951534
  PAW double counting   =     82592.25552222   -82511.49548223
  entropy T*S    EENTRO =        -0.00109064
  eigenvalues    EBANDS =       -34.67890928
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92855813 eV

  energy without entropy =      -10.92746749  energy(sigma->0) =      -10.92819458
  exchange ACFDT corr.  =        -0.00307157  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4056: real time      0.4068
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time    135.1583: real time    135.6628
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1019: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time    136.4635: real time    136.9712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3423913E-04  (-0.2992073E-04)
 number of electron      12.0000000 magnetization       0.0000020
 augmentation part       -0.0022510 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543560
  -Hartree energ DENC   =      -508.72273749
  -exchange      EXHF   =        26.50212291
  -V(xc)+E(xc)   XCENC  =       -66.88970758
  PAW double counting   =     82597.46867497   -82516.70860605
  entropy T*S    EENTRO =        -0.00108212
  eigenvalues    EBANDS =       -34.76211726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92859237 eV

  energy without entropy =      -10.92751024  energy(sigma->0) =      -10.92823166
  exchange ACFDT corr.  =        -0.00306077  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4065: real time      0.4078
    SETDIJ:  cpu time      0.7944: real time      0.7958
    TRIAL :  cpu time    135.5315: real time    136.0324
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    136.8362: real time    137.3404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2131603E-04  (-0.1895646E-04)
 number of electron      12.0000000 magnetization       0.0000015
 augmentation part       -0.0022500 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543560
  -Hartree energ DENC   =      -508.66674372
  -exchange      EXHF   =        26.50169806
  -V(xc)+E(xc)   XCENC  =       -66.88986761
  PAW double counting   =     82606.48267694   -82525.72259325
  entropy T*S    EENTRO =        -0.00107987
  eigenvalues    EBANDS =       -34.81757074
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92861368 eV

  energy without entropy =      -10.92753382  energy(sigma->0) =      -10.92825373
  exchange ACFDT corr.  =        -0.00305308  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4068: real time      0.4080
    SETDIJ:  cpu time      0.7943: real time      0.7958
    TRIAL :  cpu time    134.9664: real time    135.4658
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1028: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    136.2723: real time    136.7749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433560E-04  (-0.1101158E-04)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0022495 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543560
  -Hartree energ DENC   =      -508.67279517
  -exchange      EXHF   =        26.50160713
  -V(xc)+E(xc)   XCENC  =       -66.88990905
  PAW double counting   =     82615.97935667   -82535.21929719
  entropy T*S    EENTRO =        -0.00107969
  eigenvalues    EBANDS =       -34.81137930
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92862802 eV

  energy without entropy =      -10.92754833  energy(sigma->0) =      -10.92826812
  exchange ACFDT corr.  =        -0.00305228  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4073
    SETDIJ:  cpu time      0.7930: real time      0.7946
    TRIAL :  cpu time    135.6085: real time    136.1102
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.0641: real time    135.5685
    CHARGE:  cpu time      0.1021: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time    271.9761: real time    272.9854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7915610E-05  (-0.4874224E-05)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0022484 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543560
  -Hartree energ DENC   =      -508.70314918
  -exchange      EXHF   =        26.50182605
  -V(xc)+E(xc)   XCENC  =       -66.88987940
  PAW double counting   =     82624.87346862   -82544.11343578
  entropy T*S    EENTRO =        -0.00107753
  eigenvalues    EBANDS =       -34.78114353
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92863594 eV

  energy without entropy =      -10.92755841  energy(sigma->0) =      -10.92827676
  exchange ACFDT corr.  =        -0.00305382  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0120


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3771       2 -70.4137       3 -70.4167       4 -70.3798
 
 
 
 E-fermi :   2.6634     XC(G=0):  -4.7735     alpha+bet : -8.1680

 Fermi energy:         2.6633760639

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3732      1.00000
      2     -10.0434      1.00000
      3      -7.9978      1.00000
      4      -5.2037      1.00000
      5      -1.8941      1.00000
      6       2.0959      1.00023
      7       4.5366     -0.00000
      8       6.5293     -0.00000
      9       6.7372     -0.00000
     10      10.8548      0.00000
     11      10.8689      0.00000
     12      15.5405      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1253      1.00000
      2      -9.7951      1.00000
      3      -7.7477      1.00000
      4      -4.9489      1.00000
      5      -1.6442      1.00000
      6       2.3409      1.02254
      7       4.7475     -0.00000
      8       6.7353     -0.00000
      9       6.9377     -0.00000
     10      10.9926      0.00000
     11      11.0391      0.00000
     12      12.3199      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1253      1.00000
      2      -9.7951      1.00000
      3      -7.7477      1.00000
      4      -4.9489      1.00000
      5      -1.6442      1.00000
      6       2.3409      1.02254
      7       4.7475     -0.00000
      8       6.7353     -0.00000
      9       6.9377     -0.00000
     10      10.9926      0.00000
     11      11.0391      0.00000
     12      12.3199      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1253      1.00000
      2      -9.7951      1.00000
      3      -7.7477      1.00000
      4      -4.9489      1.00000
      5      -1.6442      1.00000
      6       2.3409      1.02254
      7       4.7475     -0.00000
      8       6.7353     -0.00000
      9       6.9377     -0.00000
     10      10.9926      0.00000
     11      11.0391      0.00000
     12      12.3199      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3810      1.00000
      2      -9.0497      1.00000
      3      -6.9970      1.00000
      4      -4.1867      1.00000
      5      -0.8989      1.00000
      6       3.0405     -0.01133
      7       5.3610     -0.00000
      8       7.2830     -0.00000
      9       7.4722     -0.00000
     10       8.5852      0.00000
     11       9.4439      0.00000
     12      11.1627      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3810      1.00000
      2      -9.0497      1.00000
      3      -6.9970      1.00000
      4      -4.1867      1.00000
      5      -0.8989      1.00000
      6       3.0405     -0.01133
      7       5.3610     -0.00000
      8       7.2830     -0.00000
      9       7.4722     -0.00000
     10       8.5852      0.00000
     11       9.4439      0.00000
     12      11.1627      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3810      1.00000
      2      -9.0497      1.00000
      3      -6.9970      1.00000
      4      -4.1867      1.00000
      5      -0.8989      1.00000
      6       3.0405     -0.01133
      7       5.3610     -0.00000
      8       7.2830     -0.00000
      9       7.4722     -0.00000
     10       8.5852      0.00000
     11       9.4439      0.00000
     12      11.1627      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1388      1.00000
      2      -7.8056      1.00000
      3      -5.7444      1.00000
      4      -2.9247      1.00000
      5       0.3189      1.00000
      6       3.8676     -0.00000
      7       4.7876     -0.00000
      8       5.8324     -0.00000
      9       6.4790     -0.00000
     10       7.6295     -0.00000
     11       8.3965      0.00000
     12       8.8520      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1388      1.00000
      2      -7.8056      1.00000
      3      -5.7444      1.00000
      4      -2.9247      1.00000
      5       0.3189      1.00000
      6       3.8676     -0.00000
      7       4.7876     -0.00000
      8       5.8324     -0.00000
      9       6.4790     -0.00000
     10       7.6295     -0.00000
     11       8.3968      0.00000
     12       9.3752      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1388      1.00000
      2      -7.8056      1.00000
      3      -5.7444      1.00000
      4      -2.9247      1.00000
      5       0.3189      1.00000
      6       3.8676     -0.00000
      7       4.7876     -0.00000
      8       5.8324     -0.00000
      9       6.4790     -0.00000
     10       7.6295     -0.00000
     11       8.3966      0.00000
     12       8.9037      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3943      1.00000
      2      -6.0594      1.00000
      3      -3.9907      1.00000
      4      -1.2184      1.00000
      5       0.7661      1.00000
      6       1.9767      1.00001
      7       2.5370      0.93307
      8       4.2655     -0.00000
      9       5.8079     -0.00000
     10       6.8586     -0.00000
     11       7.9119     -0.00000
     12      10.0838      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3943      1.00000
      2      -6.0594      1.00000
      3      -3.9907      1.00000
      4      -1.2184      1.00000
      5       0.7661      1.00000
      6       1.9767      1.00001
      7       2.5370      0.93307
      8       4.2655     -0.00000
      9       5.8079     -0.00000
     10       6.8586     -0.00000
     11       7.9119     -0.00000
     12      10.1073      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3943      1.00000
      2      -6.0594      1.00000
      3      -3.9907      1.00000
      4      -1.2184      1.00000
      5       0.7661      1.00000
      6       1.9767      1.00001
      7       2.5370      0.93308
      8       4.2655     -0.00000
      9       5.8079     -0.00000
     10       6.8586     -0.00000
     11       7.9119     -0.00000
     12      10.1465      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1416      1.00000
      2      -3.8155      1.00000
      3      -2.3974      1.00000
      4      -1.8489      1.00000
      5      -1.0094      1.00000
      6       0.9233      1.00000
      7       1.5288      1.00000
      8       3.9000     -0.00000
      9       4.2892     -0.00000
     10       6.7677     -0.00000
     11       7.7074     -0.00000
     12       9.7869      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1416      1.00000
      2      -3.8155      1.00000
      3      -2.3974      1.00000
      4      -1.8489      1.00000
      5      -1.0094      1.00000
      6       0.9233      1.00000
      7       1.5288      1.00000
      8       3.9000     -0.00000
      9       4.2892     -0.00000
     10       6.7677     -0.00000
     11       7.7074     -0.00000
     12       9.7869      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1416      1.00000
      2      -3.8155      1.00000
      3      -2.3974      1.00000
      4      -1.8489      1.00000
      5      -1.0094      1.00000
      6       0.9233      1.00000
      7       1.5287      1.00000
      8       3.9000     -0.00000
      9       4.2892     -0.00000
     10       6.7677     -0.00000
     11       7.7074     -0.00000
     12       9.7869      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6291      1.00000
      2      -9.2983      1.00000
      3      -7.2474      1.00000
      4      -4.4404      1.00000
      5      -1.1465      1.00000
      6       2.8137      0.02312
      7       5.1621     -0.00000
      8       7.1361     -0.00000
      9       7.3192     -0.00000
     10      10.4150      0.00000
     11      10.4340      0.00000
     12      11.1845      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6291      1.00000
      2      -9.2983      1.00000
      3      -7.2474      1.00000
      4      -4.4404      1.00000
      5      -1.1465      1.00000
      6       2.8137      0.02312
      7       5.1621     -0.00000
      8       7.1361     -0.00000
      9       7.3192     -0.00000
     10      10.4155      0.00000
     11      10.4333      0.00000
     12      11.2796      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6291      1.00000
      2      -9.2983      1.00000
      3      -7.2474      1.00000
      4      -4.4404      1.00000
      5      -1.1465      1.00000
      6       2.8137      0.02312
      7       5.1621     -0.00000
      8       7.1361     -0.00000
      9       7.3192     -0.00000
     10      10.4150      0.00000
     11      10.4339      0.00000
     12      11.1923      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9502     -0.00000
     11       8.3024      0.00000
     12       9.1639      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9502     -0.00000
     11       8.3024      0.00000
     12       9.1638      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9502     -0.00000
     11       8.3024      0.00000
     12       9.1639      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9502     -0.00000
     11       8.3024      0.00000
     12       9.1638      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9502     -0.00000
     11       8.3024      0.00000
     12       9.1639      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9502     -0.00000
     11       8.3024      0.00000
     12       9.1639      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2912      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2912      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2912      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2912      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2912      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2912      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6716      1.00000
      2      -3.6096      1.00000
      3      -2.3918      1.00000
      4      -2.3031      1.00000
      5      -0.5828      1.00000
      6       0.2634      1.00000
      7       2.5187      0.96659
      8       2.9074     -0.03546
      9       5.3679     -0.00000
     10       5.8689     -0.00000
     11       6.9575     -0.00000
     12       8.1045     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6716      1.00000
      2      -3.6096      1.00000
      3      -2.3918      1.00000
      4      -2.3031      1.00000
      5      -0.5828      1.00000
      6       0.2634      1.00000
      7       2.5187      0.96658
      8       2.9074     -0.03546
      9       5.3679     -0.00000
     10       5.8689     -0.00000
     11       6.9575     -0.00000
     12       8.1045     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6716      1.00000
      2      -3.6096      1.00000
      3      -2.3918      1.00000
      4      -2.3031      1.00000
      5      -0.5828      1.00000
      6       0.2634      1.00000
      7       2.5187      0.96658
      8       2.9074     -0.03546
      9       5.3679     -0.00000
     10       5.8689     -0.00000
     11       6.9575     -0.00000
     12       8.1045     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3929      1.00000
      2      -7.0589      1.00000
      3      -4.9939      1.00000
      4      -2.1750      1.00000
      5       1.0353      1.00000
      6       4.3988     -0.00000
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      8       5.6313     -0.00000
      9       6.3695     -0.00000
     10       6.5510     -0.00000
     11       7.1397     -0.00000
     12       7.9975     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3929      1.00000
      2      -7.0589      1.00000
      3      -4.9939      1.00000
      4      -2.1750      1.00000
      5       1.0353      1.00000
      6       4.3988     -0.00000
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      8       5.6313     -0.00000
      9       6.3695     -0.00000
     10       6.5510     -0.00000
     11       7.1397     -0.00000
     12       7.9975     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3929      1.00000
      2      -7.0589      1.00000
      3      -4.9939      1.00000
      4      -2.1750      1.00000
      5       1.0353      1.00000
      6       4.3988     -0.00000
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      8       5.6313     -0.00000
      9       6.3695     -0.00000
     10       6.5510     -0.00000
     11       7.1397     -0.00000
     12       7.9975     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65346
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65344
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6259      0.65342
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65345
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65342
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65345
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6470      1.00000
      2      -3.3223      1.00000
      3      -1.2925      1.00000
      4       0.6499      1.00000
      5       0.7233      1.00000
      6       1.3273      1.00000
      7       2.1334      1.00059
      8       2.5789      0.82173
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8706     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6470      1.00000
      2      -3.3223      1.00000
      3      -1.2925      1.00000
      4       0.6499      1.00000
      5       0.7233      1.00000
      6       1.3273      1.00000
      7       2.1334      1.00059
      8       2.5790      0.82173
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8726     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6470      1.00000
      2      -3.3223      1.00000
      3      -1.2925      1.00000
      4       0.6499      1.00000
      5       0.7233      1.00000
      6       1.3273      1.00000
      7       2.1334      1.00059
      8       2.5789      0.82174
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8767     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1896      1.00000
      2      -2.1146      1.00000
      3      -0.9110      1.00000
      4      -0.8683      1.00000
      5       0.5313      1.00000
      6       0.7358      1.00000
      7       1.6204      1.00000
      8       1.8398      1.00000
      9       3.9876     -0.00000
     10       4.3273     -0.00000
     11       4.7161     -0.00000
     12       6.7867     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1896      1.00000
      2      -2.1146      1.00000
      3      -0.9110      1.00000
      4      -0.8683      1.00000
      5       0.5313      1.00000
      6       0.7358      1.00000
      7       1.6204      1.00000
      8       1.8398      1.00000
      9       3.9876     -0.00000
     10       4.3273     -0.00000
     11       4.7161     -0.00000
     12       6.7867     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1896      1.00000
      2      -2.1146      1.00000
      3      -0.9110      1.00000
      4      -0.8683      1.00000
      5       0.5313      1.00000
      6       0.7358      1.00000
      7       1.6204      1.00000
      8       1.8398      1.00000
      9       3.9876     -0.00000
     10       4.3273     -0.00000
     11       4.7161     -0.00000
     12       6.7867     -0.00000
 Fermi energy:         2.6633760639

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3732      1.00000
      2     -10.0434      1.00000
      3      -7.9978      1.00000
      4      -5.2037      1.00000
      5      -1.8941      1.00000
      6       2.0959      1.00023
      7       4.5366     -0.00000
      8       6.5293     -0.00000
      9       6.7372     -0.00000
     10      10.8548      0.00000
     11      10.8689      0.00000
     12      15.5409      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1253      1.00000
      2      -9.7951      1.00000
      3      -7.7477      1.00000
      4      -4.9489      1.00000
      5      -1.6442      1.00000
      6       2.3409      1.02254
      7       4.7475     -0.00000
      8       6.7353     -0.00000
      9       6.9377     -0.00000
     10      10.9926      0.00000
     11      11.0391      0.00000
     12      12.3199      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1253      1.00000
      2      -9.7951      1.00000
      3      -7.7477      1.00000
      4      -4.9489      1.00000
      5      -1.6442      1.00000
      6       2.3409      1.02254
      7       4.7475     -0.00000
      8       6.7353     -0.00000
      9       6.9377     -0.00000
     10      10.9926      0.00000
     11      11.0391      0.00000
     12      12.3199      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1253      1.00000
      2      -9.7951      1.00000
      3      -7.7477      1.00000
      4      -4.9489      1.00000
      5      -1.6442      1.00000
      6       2.3409      1.02254
      7       4.7475     -0.00000
      8       6.7353     -0.00000
      9       6.9377     -0.00000
     10      10.9926      0.00000
     11      11.0391      0.00000
     12      12.3199      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3809      1.00000
      2      -9.0497      1.00000
      3      -6.9970      1.00000
      4      -4.1867      1.00000
      5      -0.8989      1.00000
      6       3.0405     -0.01133
      7       5.3610     -0.00000
      8       7.2830     -0.00000
      9       7.4722     -0.00000
     10       8.5852      0.00000
     11       9.4439      0.00000
     12      11.1627      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3809      1.00000
      2      -9.0497      1.00000
      3      -6.9970      1.00000
      4      -4.1867      1.00000
      5      -0.8989      1.00000
      6       3.0405     -0.01133
      7       5.3610     -0.00000
      8       7.2830     -0.00000
      9       7.4722     -0.00000
     10       8.5852      0.00000
     11       9.4439      0.00000
     12      11.1627      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3809      1.00000
      2      -9.0497      1.00000
      3      -6.9970      1.00000
      4      -4.1867      1.00000
      5      -0.8989      1.00000
      6       3.0405     -0.01133
      7       5.3610     -0.00000
      8       7.2830     -0.00000
      9       7.4722     -0.00000
     10       8.5852      0.00000
     11       9.4439      0.00000
     12      11.1627      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1388      1.00000
      2      -7.8056      1.00000
      3      -5.7444      1.00000
      4      -2.9247      1.00000
      5       0.3189      1.00000
      6       3.8676     -0.00000
      7       4.7876     -0.00000
      8       5.8324     -0.00000
      9       6.4790     -0.00000
     10       7.6295     -0.00000
     11       8.3957      0.00000
     12       8.6830      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1388      1.00000
      2      -7.8056      1.00000
      3      -5.7444      1.00000
      4      -2.9247      1.00000
      5       0.3189      1.00000
      6       3.8676     -0.00000
      7       4.7876     -0.00000
      8       5.8324     -0.00000
      9       6.4790     -0.00000
     10       7.6295     -0.00000
     11       8.3957      0.00000
     12       8.6830      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1388      1.00000
      2      -7.8056      1.00000
      3      -5.7444      1.00000
      4      -2.9247      1.00000
      5       0.3189      1.00000
      6       3.8676     -0.00000
      7       4.7876     -0.00000
      8       5.8324     -0.00000
      9       6.4790     -0.00000
     10       7.6295     -0.00000
     11       8.3957      0.00000
     12       8.6830      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3943      1.00000
      2      -6.0594      1.00000
      3      -3.9907      1.00000
      4      -1.2184      1.00000
      5       0.7661      1.00000
      6       1.9767      1.00001
      7       2.5370      0.93305
      8       4.2655     -0.00000
      9       5.8079     -0.00000
     10       6.8586     -0.00000
     11       7.9119     -0.00000
     12       9.9245      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3943      1.00000
      2      -6.0594      1.00000
      3      -3.9907      1.00000
      4      -1.2184      1.00000
      5       0.7661      1.00000
      6       1.9767      1.00001
      7       2.5370      0.93306
      8       4.2655     -0.00000
      9       5.8079     -0.00000
     10       6.8586     -0.00000
     11       7.9119     -0.00000
     12      10.0834      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3943      1.00000
      2      -6.0594      1.00000
      3      -3.9907      1.00000
      4      -1.2184      1.00000
      5       0.7661      1.00000
      6       1.9767      1.00001
      7       2.5370      0.93305
      8       4.2655     -0.00000
      9       5.8079     -0.00000
     10       6.8586     -0.00000
     11       7.9119     -0.00000
     12       9.9769      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1416      1.00000
      2      -3.8155      1.00000
      3      -2.3974      1.00000
      4      -1.8489      1.00000
      5      -1.0094      1.00000
      6       0.9233      1.00000
      7       1.5288      1.00000
      8       3.9000     -0.00000
      9       4.2892     -0.00000
     10       6.7677     -0.00000
     11       7.7074     -0.00000
     12       9.7869      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1416      1.00000
      2      -3.8155      1.00000
      3      -2.3974      1.00000
      4      -1.8489      1.00000
      5      -1.0094      1.00000
      6       0.9233      1.00000
      7       1.5288      1.00000
      8       3.9000     -0.00000
      9       4.2892     -0.00000
     10       6.7677     -0.00000
     11       7.7074     -0.00000
     12       9.7869      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1416      1.00000
      2      -3.8155      1.00000
      3      -2.3974      1.00000
      4      -1.8489      1.00000
      5      -1.0094      1.00000
      6       0.9233      1.00000
      7       1.5288      1.00000
      8       3.9000     -0.00000
      9       4.2892     -0.00000
     10       6.7677     -0.00000
     11       7.7074     -0.00000
     12       9.7869      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6291      1.00000
      2      -9.2983      1.00000
      3      -7.2474      1.00000
      4      -4.4404      1.00000
      5      -1.1465      1.00000
      6       2.8137      0.02314
      7       5.1621     -0.00000
      8       7.1361     -0.00000
      9       7.3192     -0.00000
     10      10.4150      0.00000
     11      10.4340      0.00000
     12      11.1858      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6291      1.00000
      2      -9.2983      1.00000
      3      -7.2474      1.00000
      4      -4.4404      1.00000
      5      -1.1465      1.00000
      6       2.8137      0.02314
      7       5.1621     -0.00000
      8       7.1361     -0.00000
      9       7.3192     -0.00000
     10      10.4150      0.00000
     11      10.4340      0.00000
     12      11.1848      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6291      1.00000
      2      -9.2983      1.00000
      3      -7.2474      1.00000
      4      -4.4404      1.00000
      5      -1.1465      1.00000
      6       2.8137      0.02314
      7       5.1621     -0.00000
      8       7.1361     -0.00000
      9       7.3192     -0.00000
     10      10.4150      0.00000
     11      10.4339      0.00000
     12      11.1916      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9501     -0.00000
     11       8.2710      0.00000
     12       9.1125      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9501     -0.00000
     11       8.2710      0.00000
     12       9.1163      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9501     -0.00000
     11       8.2710      0.00000
     12       9.1152      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9501     -0.00000
     11       8.2710      0.00000
     12       9.1125      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9501     -0.00000
     11       8.2710      0.00000
     12       9.1126      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3038      1.00000
      3      -6.2460      1.00000
      4      -3.4281      1.00000
      5      -0.1610      1.00000
      6       3.6840     -0.00000
      7       5.8625     -0.00000
      8       6.6805     -0.00000
      9       7.7141     -0.00000
     10       7.9501     -0.00000
     11       8.2710      0.00000
     12       9.1133      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1433      1.00000
      2      -6.8089      1.00000
      3      -4.7424      1.00000
      4      -1.9293      1.00000
      5       1.2196      1.00000
      6       2.8568     -0.02156
      7       4.1293     -0.00000
      8       5.2280     -0.00000
      9       6.0424     -0.00000
     10       7.2290     -0.00000
     11       7.8348     -0.00000
     12       8.4719      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2908      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2908      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2908      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2907      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2908      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1450      1.00000
      2      -4.8119      1.00000
      3      -2.7526      1.00000
      4      -0.7590      1.00000
      5      -0.0432      1.00000
      6       1.0035      1.00000
      7       2.8249      0.00741
      8       3.4011     -0.00000
      9       5.4100     -0.00000
     10       6.6752     -0.00000
     11       7.3364     -0.00000
     12       8.2908      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6716      1.00000
      2      -3.6096      1.00000
      3      -2.3918      1.00000
      4      -2.3031      1.00000
      5      -0.5828      1.00000
      6       0.2634      1.00000
      7       2.5187      0.96658
      8       2.9074     -0.03546
      9       5.3679     -0.00000
     10       5.8689     -0.00000
     11       6.9575     -0.00000
     12       8.1045     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6716      1.00000
      2      -3.6096      1.00000
      3      -2.3918      1.00000
      4      -2.3031      1.00000
      5      -0.5828      1.00000
      6       0.2634      1.00000
      7       2.5187      0.96658
      8       2.9074     -0.03546
      9       5.3679     -0.00000
     10       5.8689     -0.00000
     11       6.9575     -0.00000
     12       8.1045     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6716      1.00000
      2      -3.6096      1.00000
      3      -2.3918      1.00000
      4      -2.3031      1.00000
      5      -0.5828      1.00000
      6       0.2634      1.00000
      7       2.5187      0.96658
      8       2.9074     -0.03546
      9       5.3679     -0.00000
     10       5.8689     -0.00000
     11       6.9575     -0.00000
     12       8.1045     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3929      1.00000
      2      -7.0589      1.00000
      3      -4.9939      1.00000
      4      -2.1750      1.00000
      5       1.0353      1.00000
      6       4.3988     -0.00000
      7       5.0741     -0.00000
      8       5.6313     -0.00000
      9       6.3695     -0.00000
     10       6.5510     -0.00000
     11       7.1397     -0.00000
     12       7.9975     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3929      1.00000
      2      -7.0589      1.00000
      3      -4.9939      1.00000
      4      -2.1750      1.00000
      5       1.0353      1.00000
      6       4.3988     -0.00000
      7       5.0741     -0.00000
      8       5.6313     -0.00000
      9       6.3695     -0.00000
     10       6.5510     -0.00000
     11       7.1397     -0.00000
     12       7.9975     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3929      1.00000
      2      -7.0589      1.00000
      3      -4.9939      1.00000
      4      -2.1750      1.00000
      5       1.0353      1.00000
      6       4.3988     -0.00000
      7       5.0741     -0.00000
      8       5.6313     -0.00000
      9       6.3695     -0.00000
     10       6.5510     -0.00000
     11       7.1397     -0.00000
     12       7.9975     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65343
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65345
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65345
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65343
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65345
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.3131      1.00000
      3      -3.2463      1.00000
      4      -0.4957      1.00000
      5       1.4749      1.00000
      6       2.6258      0.65344
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5630     -0.00000
     11       6.6661     -0.00000
     12       7.3670     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3950      1.00000
      2      -3.0745      1.00000
      3      -1.6599      1.00000
      4      -1.1292      1.00000
      5      -0.2825      1.00000
      6       1.6171      1.00000
      7       2.1427      1.00073
      8       3.5305     -0.00000
      9       4.4728     -0.00000
     10       5.0851     -0.00000
     11       5.4855     -0.00000
     12       7.0871     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6470      1.00000
      2      -3.3223      1.00000
      3      -1.2925      1.00000
      4       0.6499      1.00000
      5       0.7233      1.00000
      6       1.3273      1.00000
      7       2.1334      1.00059
      8       2.5789      0.82173
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8721     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6470      1.00000
      2      -3.3223      1.00000
      3      -1.2925      1.00000
      4       0.6499      1.00000
      5       0.7233      1.00000
      6       1.3273      1.00000
      7       2.1334      1.00059
      8       2.5789      0.82174
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8703     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6470      1.00000
      2      -3.3223      1.00000
      3      -1.2925      1.00000
      4       0.6499      1.00000
      5       0.7233      1.00000
      6       1.3273      1.00000
      7       2.1334      1.00059
      8       2.5789      0.82173
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8704     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1896      1.00000
      2      -2.1146      1.00000
      3      -0.9110      1.00000
      4      -0.8683      1.00000
      5       0.5313      1.00000
      6       0.7358      1.00000
      7       1.6204      1.00000
      8       1.8398      1.00000
      9       3.9876     -0.00000
     10       4.3273     -0.00000
     11       4.7161     -0.00000
     12       6.7867     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1896      1.00000
      2      -2.1146      1.00000
      3      -0.9110      1.00000
      4      -0.8683      1.00000
      5       0.5313      1.00000
      6       0.7358      1.00000
      7       1.6204      1.00000
      8       1.8398      1.00000
      9       3.9876     -0.00000
     10       4.3273     -0.00000
     11       4.7161     -0.00000
     12       6.7867     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1896      1.00000
      2      -2.1146      1.00000
      3      -0.9110      1.00000
      4      -0.8683      1.00000
      5       0.5313      1.00000
      6       0.7358      1.00000
      7       1.6204      1.00000
      8       1.8398      1.00000
      9       3.9876     -0.00000
     10       4.3273     -0.00000
     11       4.7161     -0.00000
     12       6.7867     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.083  13.800   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.800  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000   0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472   0.000   0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.635 -62.812   0.000  -0.309  -0.000  -0.000   0.012   0.000
-62.812  33.540  -0.000   0.154   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.309   0.154  -0.000   1.648   0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.091  -0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000  -0.000   0.050  -0.000  -0.000
  0.012  -0.004   0.000  -0.253  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     99.0133: real time     99.3797
    FORNL :  cpu time      0.1970: real time      0.1983
    FORCOR:  cpu time      1.1988: real time      1.2016
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.239E-05 0.473E-05 0.156E+03   0.421E-13 0.245E-13 -.155E+03   -.250E-05 -.528E-05 -.941E+00
   0.836E-06 0.223E-05 0.514E+02   -.134E-12 -.771E-13 -.519E+02   -.181E-06 -.128E-05 0.445E+00
   0.327E-05 0.164E-05 -.514E+02   0.144E-12 0.805E-13 0.519E+02   -.353E-05 -.299E-05 -.448E+00
   0.507E-05 -.180E-05 -.156E+03   -.476E-13 -.286E-13 0.155E+03   -.510E-05 0.219E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   0.116E-04 0.688E-05 0.906E-02   0.416E-14 -.674E-15 0.000E+00   -.113E-04 -.736E-05 -.115E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001     -0.028131
      1.42873      0.82488      2.33311         0.000001      0.000001     -0.019098
      2.85746      1.64976      4.66750         0.000001     -0.000001      0.018374
      0.00000      0.00000      7.00099        -0.000001     -0.000000      0.028855
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.003481


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92863594 eV

  energy  without entropy=      -10.92755841  energy(sigma->0) =      -10.92827676
 
 d Force = 0.8232478E-04[ 0.720E-04, 0.926E-04]  d Energy = 0.1000788E-03-0.178E-04
 d Force = 0.3263740E+00[ 0.326E+00, 0.326E+00]  d Ewald  = 0.3263740E+00-0.103E-08


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


    POTLOK:  cpu time      1.1962: real time      1.1989


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.565E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0969
 eigenvalue spectrum of G is  4.0969


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


    WAVPRE:  cpu time      0.0037: real time      0.0412
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0302: real time      0.0303
    POTLOK:  cpu time      1.2038: real time      1.2067
    EDDIAG:  cpu time    135.5743: real time    136.0823
    CHARGE:  cpu time      0.1021: real time      0.1026
 writing wavefunctions
     LOOP+:  cpu time   1056.5505: real time   1060.7006


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


    POTLOK:  cpu time      0.4072: real time      0.4085
    SETDIJ:  cpu time      0.7944: real time      0.7960
    TRIAL :  cpu time    135.9899: real time    136.5046
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1014: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time    137.2980: real time    137.8166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5748084E-03  (-0.4877775E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0023147 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.91795669
  -exchange      EXHF   =        26.49721002
  -V(xc)+E(xc)   XCENC  =       -66.89144358
  PAW double counting   =     82601.32479558   -82520.56439326
  entropy T*S    EENTRO =        -0.00092770
  eigenvalues    EBANDS =       -34.48918370
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92805321 eV

  energy without entropy =      -10.92712551  energy(sigma->0) =      -10.92774398
  exchange ACFDT corr.  =        -0.00289011  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4071: real time      0.4084
    SETDIJ:  cpu time      0.7940: real time      0.7956
    TRIAL :  cpu time    135.0534: real time    135.5662
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1019: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time    136.3586: real time    136.8748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3428248E-03  (-0.3042689E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0023094 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.70736688
  -exchange      EXHF   =        26.49568722
  -V(xc)+E(xc)   XCENC  =       -66.89196096
  PAW double counting   =     82604.84315622   -82524.08269635
  entropy T*S    EENTRO =        -0.00092728
  eigenvalues    EBANDS =       -34.69814103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92839604 eV

  energy without entropy =      -10.92746876  energy(sigma->0) =      -10.92808694
  exchange ACFDT corr.  =        -0.00287777  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4072: real time      0.4085
    SETDIJ:  cpu time      0.7947: real time      0.7962
    TRIAL :  cpu time    134.4730: real time    134.9825
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time    135.7787: real time    136.2916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2195840E-03  (-0.1921286E-03)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0023080 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.56201907
  -exchange      EXHF   =        26.49436287
  -V(xc)+E(xc)   XCENC  =       -66.89240110
  PAW double counting   =     82612.06808247   -82531.30760754
  entropy T*S    EENTRO =        -0.00093474
  eigenvalues    EBANDS =       -34.84195941
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92861562 eV

  energy without entropy =      -10.92768088  energy(sigma->0) =      -10.92830404
  exchange ACFDT corr.  =        -0.00287266  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4065: real time      0.4078
    SETDIJ:  cpu time      0.7939: real time      0.7955
    TRIAL :  cpu time    134.7986: real time    135.3088
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    136.1037: real time    136.6172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1349508E-03  (-0.9762166E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0023081 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.57292885
  -exchange      EXHF   =        26.49397020
  -V(xc)+E(xc)   XCENC  =       -66.89252285
  PAW double counting   =     82621.44969566   -82540.68923536
  entropy T*S    EENTRO =        -0.00094247
  eigenvalues    EBANDS =       -34.83064808
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92875057 eV

  energy without entropy =      -10.92780810  energy(sigma->0) =      -10.92843642
  exchange ACFDT corr.  =        -0.00287830  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4071: real time      0.4083
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time    134.9355: real time    135.4508
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1019: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time    136.2409: real time    136.7595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7049077E-04  (-0.4944157E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0023073 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.64925583
  -exchange      EXHF   =        26.49418939
  -V(xc)+E(xc)   XCENC  =       -66.89243821
  PAW double counting   =     82632.55102535   -82551.79064350
  entropy T*S    EENTRO =        -0.00094472
  eigenvalues    EBANDS =       -34.75460924
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92882106 eV

  energy without entropy =      -10.92787634  energy(sigma->0) =      -10.92850615
  exchange ACFDT corr.  =        -0.00288632  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4070: real time      0.4083
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time    134.8842: real time    135.3952
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1027: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    136.1910: real time    136.7053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3329463E-04  (-0.2251212E-04)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0023044 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.69402496
  -exchange      EXHF   =        26.49447841
  -V(xc)+E(xc)   XCENC  =       -66.89233138
  PAW double counting   =     82644.42407608   -82563.66373748
  entropy T*S    EENTRO =        -0.00094260
  eigenvalues    EBANDS =       -34.71022375
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92885436 eV

  energy without entropy =      -10.92791176  energy(sigma->0) =      -10.92854016
  exchange ACFDT corr.  =        -0.00288926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4074
    SETDIJ:  cpu time      0.7945: real time      0.7960
    TRIAL :  cpu time    134.2710: real time    134.7727
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    135.5759: real time    136.0809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696969E-04  (-0.1449657E-04)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0022998 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.68846214
  -exchange      EXHF   =        26.49458481
  -V(xc)+E(xc)   XCENC  =       -66.89229194
  PAW double counting   =     82656.81185096   -82576.05151681
  entropy T*S    EENTRO =        -0.00094057
  eigenvalues    EBANDS =       -34.71594705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92887133 eV

  energy without entropy =      -10.92793075  energy(sigma->0) =      -10.92855780
  exchange ACFDT corr.  =        -0.00288715  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4068: real time      0.4081
    SETDIJ:  cpu time      0.7995: real time      0.8010
    TRIAL :  cpu time    134.3481: real time    134.8475
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    135.6582: real time    136.1608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042050E-04  (-0.7709747E-05)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0022946 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.66574091
  -exchange      EXHF   =        26.49455422
  -V(xc)+E(xc)   XCENC  =       -66.89230250
  PAW double counting   =     82669.32042317   -82588.56010288
  entropy T*S    EENTRO =        -0.00094117
  eigenvalues    EBANDS =       -34.73862572
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92888175 eV

  energy without entropy =      -10.92794058  energy(sigma->0) =      -10.92856802
  exchange ACFDT corr.  =        -0.00288434  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4058: real time      0.4070
    SETDIJ:  cpu time      0.7927: real time      0.7943
    TRIAL :  cpu time    134.2031: real time    134.7183
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.2987: real time    135.7814
    CHARGE:  cpu time      0.1013: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time    270.8040: real time    271.8052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6242992E-05  (-0.5777983E-05)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0022895 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.20442029
  -Hartree energ DENC   =      -507.65658845
  -exchange      EXHF   =        26.49448430
  -V(xc)+E(xc)   XCENC  =       -66.89231886
  PAW double counting   =     82680.99136049   -82600.23103115
  entropy T*S    EENTRO =        -0.00094352
  eigenvalues    EBANDS =       -34.74773082
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92888799 eV

  energy without entropy =      -10.92794447  energy(sigma->0) =      -10.92857348
  exchange ACFDT corr.  =        -0.00288373  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0560


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3725       2 -70.4169       3 -70.4177       4 -70.3792
 
 
 
 E-fermi :   2.6648     XC(G=0):  -4.7754     alpha+bet : -8.1680

 Fermi energy:         2.6647702577

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3660      1.00000
      2     -10.0409      1.00000
      3      -7.9945      1.00000
      4      -5.2081      1.00000
      5      -1.8950      1.00000
      6       2.0877      1.00018
      7       4.5329     -0.00000
      8       6.5278     -0.00000
      9       6.7315     -0.00000
     10      10.8521      0.00000
     11      10.8652      0.00000
     12      15.5479      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1180      1.00000
      2      -9.7925      1.00000
      3      -7.7443      1.00000
      4      -4.9533      1.00000
      5      -1.6451      1.00000
      6       2.3329      1.02058
      7       4.7438     -0.00000
      8       6.7338     -0.00000
      9       6.9320     -0.00000
     10      10.9901      0.00000
     11      11.0362      0.00000
     12      12.3254      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1180      1.00000
      2      -9.7925      1.00000
      3      -7.7443      1.00000
      4      -4.9533      1.00000
      5      -1.6451      1.00000
      6       2.3329      1.02058
      7       4.7438     -0.00000
      8       6.7338     -0.00000
      9       6.9320     -0.00000
     10      10.9901      0.00000
     11      11.0362      0.00000
     12      12.3254      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1180      1.00000
      2      -9.7925      1.00000
      3      -7.7443      1.00000
      4      -4.9533      1.00000
      5      -1.6451      1.00000
      6       2.3329      1.02058
      7       4.7438     -0.00000
      8       6.7338     -0.00000
      9       6.9320     -0.00000
     10      10.9901      0.00000
     11      11.0362      0.00000
     12      12.3254      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.0471      1.00000
      3      -6.9936      1.00000
      4      -4.1911      1.00000
      5      -0.8997      1.00000
      6       3.0330     -0.01273
      7       5.3575     -0.00000
      8       7.2823     -0.00000
      9       7.4679     -0.00000
     10       8.5901      0.00000
     11       9.4463      0.00000
     12      11.1649      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.0471      1.00000
      3      -6.9936      1.00000
      4      -4.1911      1.00000
      5      -0.8997      1.00000
      6       3.0330     -0.01273
      7       5.3575     -0.00000
      8       7.2823     -0.00000
      9       7.4679     -0.00000
     10       8.5901      0.00000
     11       9.4463      0.00000
     12      11.1649      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.0471      1.00000
      3      -6.9936      1.00000
      4      -4.1911      1.00000
      5      -0.8997      1.00000
      6       3.0330     -0.01273
      7       5.3575     -0.00000
      8       7.2823     -0.00000
      9       7.4679     -0.00000
     10       8.5901      0.00000
     11       9.4463      0.00000
     12      11.1649      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1314      1.00000
      2      -7.8030      1.00000
      3      -5.7408      1.00000
      4      -2.9290      1.00000
      5       0.3184      1.00000
      6       3.8664     -0.00000
      7       4.7893     -0.00000
      8       5.8342     -0.00000
      9       6.4760     -0.00000
     10       7.6328     -0.00000
     11       8.3941      0.00000
     12       8.6977      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1314      1.00000
      2      -7.8030      1.00000
      3      -5.7408      1.00000
      4      -2.9290      1.00000
      5       0.3184      1.00000
      6       3.8664     -0.00000
      7       4.7893     -0.00000
      8       5.8342     -0.00000
      9       6.4760     -0.00000
     10       7.6328     -0.00000
     11       8.3944      0.00000
     12       8.7629      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1314      1.00000
      2      -7.8030      1.00000
      3      -5.7409      1.00000
      4      -2.9290      1.00000
      5       0.3184      1.00000
      6       3.8664     -0.00000
      7       4.7893     -0.00000
      8       5.8342     -0.00000
      9       6.4760     -0.00000
     10       7.6328     -0.00000
     11       8.3942      0.00000
     12       8.7048      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3868      1.00000
      2      -6.0567      1.00000
      3      -3.9870      1.00000
      4      -1.2222      1.00000
      5       0.7730      1.00000
      6       1.9787      1.00001
      7       2.5377      0.93344
      8       4.2692     -0.00000
      9       5.8011     -0.00000
     10       6.8541     -0.00000
     11       7.9086     -0.00000
     12      10.0591      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3868      1.00000
      2      -6.0567      1.00000
      3      -3.9870      1.00000
      4      -1.2222      1.00000
      5       0.7730      1.00000
      6       1.9787      1.00001
      7       2.5377      0.93344
      8       4.2692     -0.00000
      9       5.8011     -0.00000
     10       6.8541     -0.00000
     11       7.9086     -0.00000
     12      10.0887      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3868      1.00000
      2      -6.0567      1.00000
      3      -3.9870      1.00000
      4      -1.2222      1.00000
      5       0.7730      1.00000
      6       1.9787      1.00001
      7       2.5377      0.93344
      8       4.2692     -0.00000
      9       5.8011     -0.00000
     10       6.8541     -0.00000
     11       7.9086     -0.00000
     12      10.1399      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1339      1.00000
      2      -3.8127      1.00000
      3      -2.3896      1.00000
      4      -1.8448      1.00000
      5      -1.0069      1.00000
      6       0.9245      1.00000
      7       1.5269      1.00000
      8       3.8959     -0.00000
      9       4.2882     -0.00000
     10       6.7664     -0.00000
     11       7.7014     -0.00000
     12       9.7940      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1339      1.00000
      2      -3.8127      1.00000
      3      -2.3896      1.00000
      4      -1.8448      1.00000
      5      -1.0069      1.00000
      6       0.9245      1.00000
      7       1.5269      1.00000
      8       3.8959     -0.00000
      9       4.2882     -0.00000
     10       6.7664     -0.00000
     11       7.7014     -0.00000
     12       9.7940      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1339      1.00000
      2      -3.8127      1.00000
      3      -2.3896      1.00000
      4      -1.8448      1.00000
      5      -1.0069      1.00000
      6       0.9245      1.00000
      7       1.5269      1.00000
      8       3.8959     -0.00000
      9       4.2882     -0.00000
     10       6.7664     -0.00000
     11       7.7014     -0.00000
     12       9.7940      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6218      1.00000
      2      -9.2957      1.00000
      3      -7.2439      1.00000
      4      -4.4448      1.00000
      5      -1.1473      1.00000
      6       2.8059      0.03646
      7       5.1584     -0.00000
      8       7.1348     -0.00000
      9       7.3138     -0.00000
     10      10.4217      0.00000
     11      10.4400      0.00000
     12      11.1826      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6218      1.00000
      2      -9.2957      1.00000
      3      -7.2439      1.00000
      4      -4.4448      1.00000
      5      -1.1473      1.00000
      6       2.8059      0.03646
      7       5.1584     -0.00000
      8       7.1348     -0.00000
      9       7.3138     -0.00000
     10      10.4220      0.00000
     11      10.4396      0.00000
     12      11.2729      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6218      1.00000
      2      -9.2957      1.00000
      3      -7.2439      1.00000
      4      -4.4448      1.00000
      5      -1.1473      1.00000
      6       2.8059      0.03646
      7       5.1584     -0.00000
      8       7.1348     -0.00000
      9       7.3138     -0.00000
     10      10.4217      0.00000
     11      10.4399      0.00000
     12      11.1899      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2780      0.00000
     12       9.1578      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2780      0.00000
     12       9.1578      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2780      0.00000
     12       9.1578      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2780      0.00000
     12       9.1578      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2780      0.00000
     12       9.1578      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2780      0.00000
     12       9.1578      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02559
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02559
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8091      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2900      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8091      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00528
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2900      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8091      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2900      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8091      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2900      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8091      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2900      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8091      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2900      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6643      1.00000
      2      -3.6014      1.00000
      3      -2.3893      1.00000
      4      -2.2998      1.00000
      5      -0.5785      1.00000
      6       0.2665      1.00000
      7       2.5147      0.97528
      8       2.9029     -0.03534
      9       5.3682     -0.00000
     10       5.8675     -0.00000
     11       6.9636     -0.00000
     12       8.1056     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6643      1.00000
      2      -3.6014      1.00000
      3      -2.3893      1.00000
      4      -2.2998      1.00000
      5      -0.5785      1.00000
      6       0.2665      1.00000
      7       2.5147      0.97528
      8       2.9029     -0.03534
      9       5.3682     -0.00000
     10       5.8675     -0.00000
     11       6.9636     -0.00000
     12       8.1056     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6643      1.00000
      2      -3.6014      1.00000
      3      -2.3893      1.00000
      4      -2.2998      1.00000
      5      -0.5785      1.00000
      6       0.2665      1.00000
      7       2.5147      0.97528
      8       2.9029     -0.03534
      9       5.3682     -0.00000
     10       5.8675     -0.00000
     11       6.9636     -0.00000
     12       8.1056     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3855      1.00000
      2      -7.0563      1.00000
      3      -4.9903      1.00000
      4      -2.1793      1.00000
      5       1.0349      1.00000
      6       4.3986     -0.00000
      7       5.0806     -0.00000
      8       5.6338     -0.00000
      9       6.3723     -0.00000
     10       6.5516     -0.00000
     11       7.1370     -0.00000
     12       8.0008     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3855      1.00000
      2      -7.0563      1.00000
      3      -4.9903      1.00000
      4      -2.1793      1.00000
      5       1.0349      1.00000
      6       4.3986     -0.00000
      7       5.0806     -0.00000
      8       5.6338     -0.00000
      9       6.3723     -0.00000
     10       6.5516     -0.00000
     11       7.1370     -0.00000
     12       8.0008     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3855      1.00000
      2      -7.0563      1.00000
      3      -4.9903      1.00000
      4      -2.1793      1.00000
      5       1.0349      1.00000
      6       4.3986     -0.00000
      7       5.0806     -0.00000
      8       5.6338     -0.00000
      9       6.3723     -0.00000
     10       6.5516     -0.00000
     11       7.1370     -0.00000
     12       8.0008     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64889
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64889
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64888
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64889
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64888
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64889
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6393      1.00000
      2      -3.3196      1.00000
      3      -1.2885      1.00000
      4       0.6555      1.00000
      5       0.7306      1.00000
      6       1.3285      1.00000
      7       2.1366      1.00061
      8       2.5797      0.82402
      9       3.9989     -0.00000
     10       4.7255     -0.00000
     11       4.9253     -0.00000
     12       6.8668     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6393      1.00000
      2      -3.3196      1.00000
      3      -1.2885      1.00000
      4       0.6555      1.00000
      5       0.7306      1.00000
      6       1.3285      1.00000
      7       2.1366      1.00061
      8       2.5797      0.82401
      9       3.9989     -0.00000
     10       4.7255     -0.00000
     11       4.9253     -0.00000
     12       6.8685     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6393      1.00000
      2      -3.3196      1.00000
      3      -1.2885      1.00000
      4       0.6555      1.00000
      5       0.7306      1.00000
      6       1.3285      1.00000
      7       2.1366      1.00061
      8       2.5797      0.82402
      9       3.9989     -0.00000
     10       4.7255     -0.00000
     11       4.9253     -0.00000
     12       6.8713     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1824      1.00000
      2      -2.1063      1.00000
      3      -0.9085      1.00000
      4      -0.8648      1.00000
      5       0.5390      1.00000
      6       0.7402      1.00000
      7       1.6238      1.00000
      8       1.8421      1.00000
      9       3.9886     -0.00000
     10       4.3239     -0.00000
     11       4.7129     -0.00000
     12       6.7821     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1824      1.00000
      2      -2.1063      1.00000
      3      -0.9085      1.00000
      4      -0.8648      1.00000
      5       0.5390      1.00000
      6       0.7402      1.00000
      7       1.6238      1.00000
      8       1.8421      1.00000
      9       3.9886     -0.00000
     10       4.3239     -0.00000
     11       4.7129     -0.00000
     12       6.7821     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1824      1.00000
      2      -2.1063      1.00000
      3      -0.9085      1.00000
      4      -0.8648      1.00000
      5       0.5390      1.00000
      6       0.7402      1.00000
      7       1.6238      1.00000
      8       1.8421      1.00000
      9       3.9886     -0.00000
     10       4.3239     -0.00000
     11       4.7129     -0.00000
     12       6.7821     -0.00000
 Fermi energy:         2.6647702577

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3660      1.00000
      2     -10.0409      1.00000
      3      -7.9945      1.00000
      4      -5.2081      1.00000
      5      -1.8950      1.00000
      6       2.0877      1.00018
      7       4.5329     -0.00000
      8       6.5278     -0.00000
      9       6.7315     -0.00000
     10      10.8521      0.00000
     11      10.8652      0.00000
     12      15.5480      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1180      1.00000
      2      -9.7925      1.00000
      3      -7.7443      1.00000
      4      -4.9533      1.00000
      5      -1.6451      1.00000
      6       2.3329      1.02058
      7       4.7438     -0.00000
      8       6.7338     -0.00000
      9       6.9320     -0.00000
     10      10.9901      0.00000
     11      11.0362      0.00000
     12      12.3254      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1180      1.00000
      2      -9.7925      1.00000
      3      -7.7443      1.00000
      4      -4.9533      1.00000
      5      -1.6451      1.00000
      6       2.3329      1.02058
      7       4.7438     -0.00000
      8       6.7338     -0.00000
      9       6.9320     -0.00000
     10      10.9901      0.00000
     11      11.0362      0.00000
     12      12.3254      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1180      1.00000
      2      -9.7925      1.00000
      3      -7.7443      1.00000
      4      -4.9533      1.00000
      5      -1.6451      1.00000
      6       2.3329      1.02058
      7       4.7438     -0.00000
      8       6.7338     -0.00000
      9       6.9320     -0.00000
     10      10.9901      0.00000
     11      11.0362      0.00000
     12      12.3254      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.0471      1.00000
      3      -6.9936      1.00000
      4      -4.1911      1.00000
      5      -0.8997      1.00000
      6       3.0330     -0.01274
      7       5.3575     -0.00000
      8       7.2823     -0.00000
      9       7.4679     -0.00000
     10       8.5901      0.00000
     11       9.4463      0.00000
     12      11.1649      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.0471      1.00000
      3      -6.9936      1.00000
      4      -4.1911      1.00000
      5      -0.8997      1.00000
      6       3.0330     -0.01274
      7       5.3575     -0.00000
      8       7.2823     -0.00000
      9       7.4679     -0.00000
     10       8.5901      0.00000
     11       9.4463      0.00000
     12      11.1649      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.0471      1.00000
      3      -6.9936      1.00000
      4      -4.1911      1.00000
      5      -0.8997      1.00000
      6       3.0330     -0.01274
      7       5.3575     -0.00000
      8       7.2823     -0.00000
      9       7.4679     -0.00000
     10       8.5901      0.00000
     11       9.4463      0.00000
     12      11.1649      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1314      1.00000
      2      -7.8030      1.00000
      3      -5.7409      1.00000
      4      -2.9290      1.00000
      5       0.3184      1.00000
      6       3.8664     -0.00000
      7       4.7893     -0.00000
      8       5.8342     -0.00000
      9       6.4760     -0.00000
     10       7.6328     -0.00000
     11       8.3939      0.00000
     12       8.6779      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1314      1.00000
      2      -7.8030      1.00000
      3      -5.7409      1.00000
      4      -2.9290      1.00000
      5       0.3184      1.00000
      6       3.8664     -0.00000
      7       4.7893     -0.00000
      8       5.8342     -0.00000
      9       6.4760     -0.00000
     10       7.6328     -0.00000
     11       8.3939      0.00000
     12       8.6779      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1314      1.00000
      2      -7.8030      1.00000
      3      -5.7409      1.00000
      4      -2.9290      1.00000
      5       0.3184      1.00000
      6       3.8664     -0.00000
      7       4.7893     -0.00000
      8       5.8342     -0.00000
      9       6.4760     -0.00000
     10       7.6328     -0.00000
     11       8.3939      0.00000
     12       8.6779      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3868      1.00000
      2      -6.0567      1.00000
      3      -3.9870      1.00000
      4      -1.2222      1.00000
      5       0.7730      1.00000
      6       1.9787      1.00001
      7       2.5377      0.93344
      8       4.2692     -0.00000
      9       5.8011     -0.00000
     10       6.8541     -0.00000
     11       7.9086     -0.00000
     12       9.8767      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3868      1.00000
      2      -6.0567      1.00000
      3      -3.9870      1.00000
      4      -1.2222      1.00000
      5       0.7730      1.00000
      6       1.9787      1.00001
      7       2.5377      0.93344
      8       4.2692     -0.00000
      9       5.8011     -0.00000
     10       6.8541     -0.00000
     11       7.9086     -0.00000
     12      10.0586      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3868      1.00000
      2      -6.0567      1.00000
      3      -3.9870      1.00000
      4      -1.2222      1.00000
      5       0.7730      1.00000
      6       1.9787      1.00001
      7       2.5377      0.93344
      8       4.2692     -0.00000
      9       5.8011     -0.00000
     10       6.8541     -0.00000
     11       7.9086     -0.00000
     12       9.9336      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1339      1.00000
      2      -3.8127      1.00000
      3      -2.3896      1.00000
      4      -1.8448      1.00000
      5      -1.0069      1.00000
      6       0.9245      1.00000
      7       1.5269      1.00000
      8       3.8959     -0.00000
      9       4.2882     -0.00000
     10       6.7664     -0.00000
     11       7.7014     -0.00000
     12       9.7940      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1339      1.00000
      2      -3.8127      1.00000
      3      -2.3896      1.00000
      4      -1.8448      1.00000
      5      -1.0069      1.00000
      6       0.9245      1.00000
      7       1.5269      1.00000
      8       3.8959     -0.00000
      9       4.2882     -0.00000
     10       6.7664     -0.00000
     11       7.7014     -0.00000
     12       9.7940      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1339      1.00000
      2      -3.8127      1.00000
      3      -2.3896      1.00000
      4      -1.8448      1.00000
      5      -1.0069      1.00000
      6       0.9245      1.00000
      7       1.5269      1.00000
      8       3.8959     -0.00000
      9       4.2882     -0.00000
     10       6.7664     -0.00000
     11       7.7014     -0.00000
     12       9.7940      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6218      1.00000
      2      -9.2957      1.00000
      3      -7.2439      1.00000
      4      -4.4448      1.00000
      5      -1.1473      1.00000
      6       2.8059      0.03647
      7       5.1584     -0.00000
      8       7.1348     -0.00000
      9       7.3138     -0.00000
     10      10.4217      0.00000
     11      10.4400      0.00000
     12      11.1839      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6218      1.00000
      2      -9.2957      1.00000
      3      -7.2439      1.00000
      4      -4.4448      1.00000
      5      -1.1473      1.00000
      6       2.8059      0.03647
      7       5.1584     -0.00000
      8       7.1348     -0.00000
      9       7.3138     -0.00000
     10      10.4217      0.00000
     11      10.4400      0.00000
     12      11.1829      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6218      1.00000
      2      -9.2957      1.00000
      3      -7.2439      1.00000
      4      -4.4448      1.00000
      5      -1.1473      1.00000
      6       2.8059      0.03647
      7       5.1584     -0.00000
      8       7.1348     -0.00000
      9       7.3138     -0.00000
     10      10.4217      0.00000
     11      10.4399      0.00000
     12      11.1891      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2683      0.00000
     12       9.1165      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2683      0.00000
     12       9.1194      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2683      0.00000
     12       9.1186      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2683      0.00000
     12       9.1165      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2683      0.00000
     12       9.1165      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6287      1.00000
      2      -8.3011      1.00000
      3      -6.2425      1.00000
      4      -3.4324      1.00000
      5      -0.1617      1.00000
      6       3.6773     -0.00000
      7       5.8606     -0.00000
      8       6.6853     -0.00000
      9       7.7155     -0.00000
     10       7.9493     -0.00000
     11       8.2683      0.00000
     12       9.1172      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02559
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1359      1.00000
      2      -6.8063      1.00000
      3      -4.7388      1.00000
      4      -1.9335      1.00000
      5       1.2197      1.00000
      6       2.8637     -0.02560
      7       4.1317     -0.00000
      8       5.2218     -0.00000
      9       6.0459     -0.00000
     10       7.2270     -0.00000
     11       7.8388     -0.00000
     12       8.4701      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8092      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2897      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8092      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2897      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8092      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2897      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8092      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2896      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8092      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2897      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1374      1.00000
      2      -4.8092      1.00000
      3      -2.7487      1.00000
      4      -0.7524      1.00000
      5      -0.0442      1.00000
      6       1.0045      1.00000
      7       2.8280      0.00529
      8       3.4009     -0.00000
      9       5.4067     -0.00000
     10       6.6730     -0.00000
     11       7.3380     -0.00000
     12       8.2897      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6643      1.00000
      2      -3.6014      1.00000
      3      -2.3893      1.00000
      4      -2.2998      1.00000
      5      -0.5785      1.00000
      6       0.2665      1.00000
      7       2.5147      0.97529
      8       2.9029     -0.03534
      9       5.3682     -0.00000
     10       5.8675     -0.00000
     11       6.9636     -0.00000
     12       8.1056     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6643      1.00000
      2      -3.6014      1.00000
      3      -2.3893      1.00000
      4      -2.2998      1.00000
      5      -0.5785      1.00000
      6       0.2665      1.00000
      7       2.5147      0.97529
      8       2.9029     -0.03534
      9       5.3682     -0.00000
     10       5.8675     -0.00000
     11       6.9636     -0.00000
     12       8.1056     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6643      1.00000
      2      -3.6014      1.00000
      3      -2.3893      1.00000
      4      -2.2998      1.00000
      5      -0.5785      1.00000
      6       0.2665      1.00000
      7       2.5147      0.97529
      8       2.9029     -0.03534
      9       5.3682     -0.00000
     10       5.8675     -0.00000
     11       6.9636     -0.00000
     12       8.1056     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3855      1.00000
      2      -7.0563      1.00000
      3      -4.9903      1.00000
      4      -2.1793      1.00000
      5       1.0349      1.00000
      6       4.3986     -0.00000
      7       5.0806     -0.00000
      8       5.6338     -0.00000
      9       6.3723     -0.00000
     10       6.5516     -0.00000
     11       7.1370     -0.00000
     12       8.0008     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3855      1.00000
      2      -7.0563      1.00000
      3      -4.9903      1.00000
      4      -2.1793      1.00000
      5       1.0349      1.00000
      6       4.3986     -0.00000
      7       5.0806     -0.00000
      8       5.6338     -0.00000
      9       6.3723     -0.00000
     10       6.5516     -0.00000
     11       7.1370     -0.00000
     12       8.0008     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3855      1.00000
      2      -7.0563      1.00000
      3      -4.9903      1.00000
      4      -2.1793      1.00000
      5       1.0349      1.00000
      6       4.3986     -0.00000
      7       5.0806     -0.00000
      8       5.6338     -0.00000
      9       6.3723     -0.00000
     10       6.5516     -0.00000
     11       7.1370     -0.00000
     12       8.0008     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64889
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64890
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64890
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64889
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64890
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6397      1.00000
      2      -5.3104      1.00000
      3      -3.2426      1.00000
      4      -0.4993      1.00000
      5       1.4817      1.00000
      6       2.6282      0.64890
      7       3.2028     -0.00047
      8       4.2297     -0.00000
      9       4.7889     -0.00000
     10       5.5651     -0.00000
     11       6.6595     -0.00000
     12       7.3674     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3873      1.00000
      2      -3.0717      1.00000
      3      -1.6521      1.00000
      4      -1.1250      1.00000
      5      -0.2801      1.00000
      6       1.6183      1.00000
      7       2.1419      1.00070
      8       3.5364     -0.00000
      9       4.4711     -0.00000
     10       5.0852     -0.00000
     11       5.4854     -0.00000
     12       7.0899     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6393      1.00000
      2      -3.3196      1.00000
      3      -1.2885      1.00000
      4       0.6555      1.00000
      5       0.7306      1.00000
      6       1.3285      1.00000
      7       2.1366      1.00061
      8       2.5797      0.82403
      9       3.9989     -0.00000
     10       4.7255     -0.00000
     11       4.9253     -0.00000
     12       6.8679     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6393      1.00000
      2      -3.3196      1.00000
      3      -1.2885      1.00000
      4       0.6555      1.00000
      5       0.7306      1.00000
      6       1.3285      1.00000
      7       2.1366      1.00061
      8       2.5797      0.82403
      9       3.9989     -0.00000
     10       4.7255     -0.00000
     11       4.9253     -0.00000
     12       6.8666     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6393      1.00000
      2      -3.3196      1.00000
      3      -1.2885      1.00000
      4       0.6555      1.00000
      5       0.7306      1.00000
      6       1.3285      1.00000
      7       2.1366      1.00061
      8       2.5797      0.82402
      9       3.9989     -0.00000
     10       4.7255     -0.00000
     11       4.9253     -0.00000
     12       6.8666     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1824      1.00000
      2      -2.1063      1.00000
      3      -0.9085      1.00000
      4      -0.8648      1.00000
      5       0.5390      1.00000
      6       0.7402      1.00000
      7       1.6238      1.00000
      8       1.8421      1.00000
      9       3.9886     -0.00000
     10       4.3239     -0.00000
     11       4.7129     -0.00000
     12       6.7821     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1824      1.00000
      2      -2.1063      1.00000
      3      -0.9085      1.00000
      4      -0.8648      1.00000
      5       0.5390      1.00000
      6       0.7402      1.00000
      7       1.6238      1.00000
      8       1.8421      1.00000
      9       3.9886     -0.00000
     10       4.3239     -0.00000
     11       4.7129     -0.00000
     12       6.7821     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1824      1.00000
      2      -2.1063      1.00000
      3      -0.9085      1.00000
      4      -0.8648      1.00000
      5       0.5390      1.00000
      6       0.7402      1.00000
      7       1.6238      1.00000
      8       1.8421      1.00000
      9       3.9886     -0.00000
     10       4.3239     -0.00000
     11       4.7129     -0.00000
     12       6.7821     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.083  13.799   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.799  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.760 -62.882  -0.000  -0.318   0.000   0.000   0.013  -0.000
-62.882  33.578   0.000   0.160  -0.000  -0.000  -0.005   0.000
 -0.000   0.000   2.091   0.000  -0.000  -0.324  -0.000   0.000
 -0.318   0.160   0.000   1.647  -0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000  -0.000   2.091   0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.013  -0.005  -0.000  -0.253   0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     98.7855: real time     99.1363
    FORNL :  cpu time      0.1970: real time      0.1983
    FORCOR:  cpu time      1.1969: real time      1.1998
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.582E-05 0.564E-06 0.156E+03   0.419E-13 0.244E-13 -.155E+03   -.673E-05 -.227E-06 -.940E+00
   0.169E-05 -.391E-05 0.513E+02   -.130E-12 -.781E-13 -.518E+02   -.171E-05 0.441E-05 0.461E+00
   0.434E-05 0.260E-05 -.514E+02   0.141E-12 0.817E-13 0.518E+02   -.425E-05 -.355E-05 -.449E+00
   0.380E-05 0.505E-05 -.156E+03   -.491E-13 -.286E-13 0.155E+03   -.528E-05 -.526E-05 0.928E+00
 -----------------------------------------------------------------------------------------------
   0.165E-04 0.454E-05 -.212E-02   0.416E-14 -.674E-15 0.284E-13   -.180E-04 -.462E-05 0.441E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000000     -0.036347
      1.42873      0.82488      2.33311         0.000001      0.000001     -0.011267
      2.85746      1.64976      4.67113         0.000000     -0.000001      0.021227
      0.00000      0.00000      7.00670        -0.000001      0.000000      0.026386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.002024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92888799 eV

  energy  without entropy=      -10.92794447  energy(sigma->0) =      -10.92857348
 
 d Force = 0.2294265E-03[ 0.228E-03, 0.231E-03]  d Energy = 0.2520543E-03-0.226E-04
 d Force = 0.1071015E+01[ 0.107E+01, 0.107E+01]  d Ewald  = 0.1071015E+01-0.264E-07


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


    POTLOK:  cpu time      1.1990: real time      1.2019


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.553E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.7141
 eigenvalue spectrum of G is  5.7141  5.7141


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


    WAVPRE:  cpu time      0.0035: real time      0.0605
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0299: real time      0.0300
    POTLOK:  cpu time      1.2015: real time      1.2045
    EDDIAG:  cpu time    135.5893: real time    136.0812
    CHARGE:  cpu time      0.1015: real time      0.1020
 writing wavefunctions
     LOOP+:  cpu time   1598.7636: real time   1604.9694


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


    POTLOK:  cpu time      0.4063: real time      0.4076
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time    135.2323: real time    135.7264
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    136.5423: real time    137.0404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1066597E-01  (-0.7279703E-02)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0026386 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -505.25381016
  -exchange      EXHF   =        26.47950529
  -V(xc)+E(xc)   XCENC  =       -66.89707828
  PAW double counting   =     82391.92137544   -82311.15960068
  entropy T*S    EENTRO =        -0.00086563
  eigenvalues    EBANDS =       -33.26570938
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91821578 eV

  energy without entropy =      -10.91735015  energy(sigma->0) =      -10.91792724
  exchange ACFDT corr.  =        -0.00265534  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4121: real time      0.4135
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time    135.4037: real time    135.8957
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1022: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    136.7182: real time    137.2137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5055908E-02  (-0.3892548E-02)
 number of electron      12.0000000 magnetization      -0.0000048
 augmentation part       -0.0026142 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -504.13880532
  -exchange      EXHF   =        26.47224464
  -V(xc)+E(xc)   XCENC  =       -66.89957125
  PAW double counting   =     82374.77727583   -82294.01521169
  entropy T*S    EENTRO =        -0.00090962
  eigenvalues    EBANDS =       -34.37626735
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92327169 eV

  energy without entropy =      -10.92236207  energy(sigma->0) =      -10.92296848
  exchange ACFDT corr.  =        -0.00260437  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4070: real time      0.4082
    SETDIJ:  cpu time      0.7943: real time      0.7960
    TRIAL :  cpu time    134.9564: real time    135.4476
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1029: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time    136.2627: real time    136.7574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568421E-02  (-0.2357181E-02)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0026079 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.37641368
  -exchange      EXHF   =        26.46621812
  -V(xc)+E(xc)   XCENC  =       -66.90160234
  PAW double counting   =     82366.06889162   -82285.30671094
  entropy T*S    EENTRO =        -0.00091731
  eigenvalues    EBANDS =       -35.13324235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92584011 eV

  energy without entropy =      -10.92492280  energy(sigma->0) =      -10.92553434
  exchange ACFDT corr.  =        -0.00267333  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4062: real time      0.4074
    SETDIJ:  cpu time      0.7941: real time      0.7957
    TRIAL :  cpu time    135.0092: real time    135.5018
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1028: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    136.3145: real time    136.8104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700889E-02  (-0.1390849E-02)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0026110 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.43491718
  -exchange      EXHF   =        26.46474651
  -V(xc)+E(xc)   XCENC  =       -66.90208362
  PAW double counting   =     82374.18587381   -82293.42379795
  entropy T*S    EENTRO =        -0.00090868
  eigenvalues    EBANDS =       -35.07437433
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92754100 eV

  energy without entropy =      -10.92663232  energy(sigma->0) =      -10.92723810
  exchange ACFDT corr.  =        -0.00268224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4062: real time      0.4074
    SETDIJ:  cpu time      0.7940: real time      0.7956
    TRIAL :  cpu time    135.5153: real time    136.0030
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.8203: real time    137.3114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9460464E-03  (-0.5619433E-03)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0026106 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.83544381
  -exchange      EXHF   =        26.46600451
  -V(xc)+E(xc)   XCENC  =       -66.90164198
  PAW double counting   =     82398.98424926   -82318.22239550
  entropy T*S    EENTRO =        -0.00090269
  eigenvalues    EBANDS =       -34.67627993
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92848704 eV

  energy without entropy =      -10.92758436  energy(sigma->0) =      -10.92818615
  exchange ACFDT corr.  =        -0.00268242  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4063: real time      0.4076
    SETDIJ:  cpu time      0.7940: real time      0.7957
    TRIAL :  cpu time    134.7484: real time    135.2286
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    136.0525: real time    136.5361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3560027E-03  (-0.2928810E-03)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0026011 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -504.06645414
  -exchange      EXHF   =        26.46734804
  -V(xc)+E(xc)   XCENC  =       -66.90116766
  PAW double counting   =     82434.57765399   -82353.81604774
  entropy T*S    EENTRO =        -0.00090294
  eigenvalues    EBANDS =       -34.44720192
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92884305 eV

  energy without entropy =      -10.92794010  energy(sigma->0) =      -10.92854206
  exchange ACFDT corr.  =        -0.00267929  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4059: real time      0.4071
    SETDIJ:  cpu time      0.7923: real time      0.7938
    TRIAL :  cpu time    135.0936: real time    135.5761
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1025: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time    136.3966: real time    136.8821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2212810E-03  (-0.1950780E-03)
 number of electron      12.0000000 magnetization      -0.0000044
 augmentation part       -0.0025852 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -504.02624857
  -exchange      EXHF   =        26.46766745
  -V(xc)+E(xc)   XCENC  =       -66.90104337
  PAW double counting   =     82475.39795272   -82394.63640519
  entropy T*S    EENTRO =        -0.00091008
  eigenvalues    EBANDS =       -34.48801350
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92906433 eV

  energy without entropy =      -10.92815425  energy(sigma->0) =      -10.92876097
  exchange ACFDT corr.  =        -0.00267655  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4063: real time      0.4075
    SETDIJ:  cpu time      0.7935: real time      0.7950
    TRIAL :  cpu time    134.9613: real time    135.4407
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    136.2649: real time    136.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1325986E-03  (-0.8999360E-04)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0025672 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.89386983
  -exchange      EXHF   =        26.46734266
  -V(xc)+E(xc)   XCENC  =       -66.90113909
  PAW double counting   =     82516.82722043   -82436.06565583
  entropy T*S    EENTRO =        -0.00092068
  eigenvalues    EBANDS =       -34.62011426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92919693 eV

  energy without entropy =      -10.92827625  energy(sigma->0) =      -10.92889003
  exchange ACFDT corr.  =        -0.00267666  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4055: real time      0.4067
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time    134.7737: real time    135.2572
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1024: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time    136.0770: real time    136.5637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7033019E-04  (-0.7418356E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0025501 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.83967805
  -exchange      EXHF   =        26.46708153
  -V(xc)+E(xc)   XCENC  =       -66.90121334
  PAW double counting   =     82556.79816524   -82476.03657947
  entropy T*S    EENTRO =        -0.00093090
  eigenvalues    EBANDS =       -34.67405157
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92926726 eV

  energy without entropy =      -10.92833635  energy(sigma->0) =      -10.92895695
  exchange ACFDT corr.  =        -0.00268039  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4058: real time      0.4070
    SETDIJ:  cpu time      0.7935: real time      0.7950
    TRIAL :  cpu time    135.2458: real time    135.7287
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time    136.5492: real time    137.0354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5802273E-04  (-0.3923483E-04)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0025348 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.87374651
  -exchange      EXHF   =        26.46703615
  -V(xc)+E(xc)   XCENC  =       -66.90121617
  PAW double counting   =     82593.24947917   -82512.48787236
  entropy T*S    EENTRO =        -0.00093897
  eigenvalues    EBANDS =       -34.64000373
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932528 eV

  energy without entropy =      -10.92838631  energy(sigma->0) =      -10.92901229
  exchange ACFDT corr.  =        -0.00268570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4063: real time      0.4075
    SETDIJ:  cpu time      0.7938: real time      0.7953
    TRIAL :  cpu time    134.1976: real time    134.6784
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time    135.5021: real time    135.9861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2797391E-04  (-0.1705332E-04)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part       -0.0025220 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.91949434
  -exchange      EXHF   =        26.46703622
  -V(xc)+E(xc)   XCENC  =       -66.90120526
  PAW double counting   =     82625.51590010   -82544.75429125
  entropy T*S    EENTRO =        -0.00094436
  eigenvalues    EBANDS =       -34.59428883
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935325 eV

  energy without entropy =      -10.92840890  energy(sigma->0) =      -10.92903847
  exchange ACFDT corr.  =        -0.00269021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4058: real time      0.4071
    SETDIJ:  cpu time      0.7939: real time      0.7954
    TRIAL :  cpu time    134.6398: real time    135.1347
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1027: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    135.9443: real time    136.4424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270801E-04  (-0.9822685E-05)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0025116 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.92786258
  -exchange      EXHF   =        26.46696854
  -V(xc)+E(xc)   XCENC  =       -66.90122092
  PAW double counting   =     82652.85998079   -82572.09835765
  entropy T*S    EENTRO =        -0.00094769
  eigenvalues    EBANDS =       -34.58585886
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92936596 eV

  energy without entropy =      -10.92841827  energy(sigma->0) =      -10.92905006
  exchange ACFDT corr.  =        -0.00269257  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4063: real time      0.4075
    SETDIJ:  cpu time      0.7933: real time      0.7948
    TRIAL :  cpu time    134.8739: real time    135.3733
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.7983: real time    136.3002
    CHARGE:  cpu time      0.1012: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time    271.9753: real time    272.9797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7427380E-05  (-0.4735095E-05)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0025035 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34849592
  -Hartree energ DENC   =      -503.90662890
  -exchange      EXHF   =        26.46676069
  -V(xc)+E(xc)   XCENC  =       -66.90125864
  PAW double counting   =     82675.77472624   -82595.01311569
  entropy T*S    EENTRO =        -0.00095006
  eigenvalues    EBANDS =       -34.60692303
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92937339 eV

  energy without entropy =      -10.92842333  energy(sigma->0) =      -10.92905670
  exchange ACFDT corr.  =        -0.00269323  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0262


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3742       2 -70.4125       3 -70.4140       4 -70.3802
 
 
 
 E-fermi :   2.6673     XC(G=0):  -4.7817     alpha+bet : -8.1680

 Fermi energy:         2.6672738288

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3321      1.00000
      2     -10.0342      1.00000
      3      -7.9821      1.00000
      4      -5.2246      1.00000
      5      -1.8980      1.00000
      6       2.0548      1.00007
      7       4.5184     -0.00000
      8       6.5203     -0.00000
      9       6.7117     -0.00000
     10      10.8449      0.00000
     11      10.8493      0.00000
     12      15.5832      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0840      1.00000
      2      -9.7858      1.00000
      3      -7.7319      1.00000
      4      -4.9696      1.00000
      5      -1.6479      1.00000
      6       2.3006      1.01350
      7       4.7295     -0.00000
      8       6.7265     -0.00000
      9       6.9125     -0.00000
     10      10.9797      0.00000
     11      11.0271      0.00000
     12      12.3534      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0840      1.00000
      2      -9.7858      1.00000
      3      -7.7319      1.00000
      4      -4.9696      1.00000
      5      -1.6479      1.00000
      6       2.3006      1.01350
      7       4.7295     -0.00000
      8       6.7265     -0.00000
      9       6.9125     -0.00000
     10      10.9797      0.00000
     11      11.0271      0.00000
     12      12.3534      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0840      1.00000
      2      -9.7858      1.00000
      3      -7.7319      1.00000
      4      -4.9696      1.00000
      5      -1.6479      1.00000
      6       2.3006      1.01350
      7       4.7295     -0.00000
      8       6.7265     -0.00000
      9       6.9125     -0.00000
     10      10.9797      0.00000
     11      11.0271      0.00000
     12      12.3534      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3395      1.00000
      2      -9.0403      1.00000
      3      -6.9809      1.00000
      4      -4.2072      1.00000
      5      -0.9019      1.00000
      6       3.0031     -0.01913
      7       5.3438     -0.00000
      8       7.2788     -0.00000
      9       7.4530     -0.00000
     10       8.6148      0.00000
     11       9.4525      0.00000
     12      11.1732      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3395      1.00000
      2      -9.0403      1.00000
      3      -6.9809      1.00000
      4      -4.2072      1.00000
      5      -0.9019      1.00000
      6       3.0031     -0.01913
      7       5.3438     -0.00000
      8       7.2788     -0.00000
      9       7.4530     -0.00000
     10       8.6148      0.00000
     11       9.4525      0.00000
     12      11.1732      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3395      1.00000
      2      -9.0403      1.00000
      3      -6.9809      1.00000
      4      -4.2072      1.00000
      5      -0.9019      1.00000
      6       3.0031     -0.01913
      7       5.3438     -0.00000
      8       7.2788     -0.00000
      9       7.4530     -0.00000
     10       8.6148      0.00000
     11       9.4525      0.00000
     12      11.1732      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0970      1.00000
      2      -7.7960      1.00000
      3      -5.7276      1.00000
      4      -2.9446      1.00000
      5       0.3174      1.00000
      6       3.8621     -0.00000
      7       4.7996     -0.00000
      8       5.8384     -0.00000
      9       6.4655     -0.00000
     10       7.6455     -0.00000
     11       8.3860      0.00000
     12       8.6606      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0970      1.00000
      2      -7.7960      1.00000
      3      -5.7276      1.00000
      4      -2.9446      1.00000
      5       0.3174      1.00000
      6       3.8621     -0.00000
      7       4.7996     -0.00000
      8       5.8384     -0.00000
      9       6.4655     -0.00000
     10       7.6455     -0.00000
     11       8.3860      0.00000
     12       8.6609      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0970      1.00000
      2      -7.7960      1.00000
      3      -5.7276      1.00000
      4      -2.9446      1.00000
      5       0.3174      1.00000
      6       3.8621     -0.00000
      7       4.7996     -0.00000
      8       5.8384     -0.00000
      9       6.4655     -0.00000
     10       7.6455     -0.00000
     11       8.3860      0.00000
     12       8.6607      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3520      1.00000
      2      -6.0494      1.00000
      3      -3.9730      1.00000
      4      -1.2356      1.00000
      5       0.8044      1.00000
      6       1.9856      1.00001
      7       2.5388      0.93631
      8       4.2835     -0.00000
      9       5.7757     -0.00000
     10       6.8386     -0.00000
     11       7.8961     -0.00000
     12      10.0307      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3520      1.00000
      2      -6.0494      1.00000
      3      -3.9730      1.00000
      4      -1.2356      1.00000
      5       0.8044      1.00000
      6       1.9856      1.00001
      7       2.5388      0.93631
      8       4.2835     -0.00000
      9       5.7757     -0.00000
     10       6.8386     -0.00000
     11       7.8961     -0.00000
     12      10.0708      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3520      1.00000
      2      -6.0494      1.00000
      3      -3.9730      1.00000
      4      -1.2356      1.00000
      5       0.8044      1.00000
      6       1.9856      1.00001
      7       2.5388      0.93630
      8       4.2835     -0.00000
      9       5.7757     -0.00000
     10       6.8386     -0.00000
     11       7.8961     -0.00000
     12      10.1443      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0985      1.00000
      2      -3.8050      1.00000
      3      -2.3536      1.00000
      4      -1.8294      1.00000
      5      -1.0003      1.00000
      6       0.9283      1.00000
      7       1.5216      1.00000
      8       3.8814     -0.00000
      9       4.2863     -0.00000
     10       6.7626     -0.00000
     11       7.6791     -0.00000
     12       9.8276      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0985      1.00000
      2      -3.8050      1.00000
      3      -2.3536      1.00000
      4      -1.8294      1.00000
      5      -1.0003      1.00000
      6       0.9283      1.00000
      7       1.5216      1.00000
      8       3.8814     -0.00000
      9       4.2863     -0.00000
     10       6.7626     -0.00000
     11       7.6791     -0.00000
     12       9.8276      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0985      1.00000
      2      -3.8050      1.00000
      3      -2.3536      1.00000
      4      -1.8294      1.00000
      5      -1.0003      1.00000
      6       0.9283      1.00000
      7       1.5216      1.00000
      8       3.8814     -0.00000
      9       4.2863     -0.00000
     10       6.7626     -0.00000
     11       7.6791     -0.00000
     12       9.8276      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5878      1.00000
      2      -9.2889      1.00000
      3      -7.2313      1.00000
      4      -4.4610      1.00000
      5      -1.1498      1.00000
      6       2.7751      0.10509
      7       5.1444     -0.00000
      8       7.1283     -0.00000
      9       7.2954     -0.00000
     10      10.4517      0.00000
     11      10.4709      0.00000
     12      11.1768      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5878      1.00000
      2      -9.2889      1.00000
      3      -7.2313      1.00000
      4      -4.4610      1.00000
      5      -1.1498      1.00000
      6       2.7751      0.10508
      7       5.1444     -0.00000
      8       7.1283     -0.00000
      9       7.2954     -0.00000
     10      10.4519      0.00000
     11      10.4707      0.00000
     12      11.2583      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5878      1.00000
      2      -9.2889      1.00000
      3      -7.2313      1.00000
      4      -4.4610      1.00000
      5      -1.1498      1.00000
      6       2.7751      0.10509
      7       5.1444     -0.00000
      8       7.1283     -0.00000
      9       7.2954     -0.00000
     10      10.4517      0.00000
     11      10.4709      0.00000
     12      11.1842      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5944      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2609      0.00000
     12       9.1569      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5944      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2609      0.00000
     12       9.1569      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5944      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2609      0.00000
     12       9.1569      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5944      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2609      0.00000
     12       9.1569      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5944      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2609      0.00000
     12       9.1569      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5944      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2609      0.00000
     12       9.1569      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4017     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2868      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
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      8       3.4017     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2868      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
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      8       3.4017     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2868      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00420
      8       3.4017     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2868      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4017     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2868      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00420
      8       3.4017     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2868      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6305      1.00000
      2      -3.5637      1.00000
      3      -2.3811      1.00000
      4      -2.2914      1.00000
      5      -0.5629      1.00000
      6       0.2784      1.00000
      7       2.5001      0.99775
      8       2.8877     -0.03299
      9       5.3711     -0.00000
     10       5.8631     -0.00000
     11       6.9914     -0.00000
     12       8.1064     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6305      1.00000
      2      -3.5637      1.00000
      3      -2.3811      1.00000
      4      -2.2914      1.00000
      5      -0.5629      1.00000
      6       0.2784      1.00000
      7       2.5001      0.99775
      8       2.8877     -0.03299
      9       5.3711     -0.00000
     10       5.8631     -0.00000
     11       6.9914     -0.00000
     12       8.1064     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6305      1.00000
      2      -3.5637      1.00000
      3      -2.3811      1.00000
      4      -2.2914      1.00000
      5      -0.5629      1.00000
      6       0.2784      1.00000
      7       2.5001      0.99776
      8       2.8877     -0.03300
      9       5.3711     -0.00000
     10       5.8631     -0.00000
     11       6.9914     -0.00000
     12       8.1064     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3509      1.00000
      2      -7.0492      1.00000
      3      -4.9768      1.00000
      4      -2.1946      1.00000
      5       1.0347      1.00000
      6       4.3984     -0.00000
      7       5.1102     -0.00000
      8       5.6472     -0.00000
      9       6.3788     -0.00000
     10       6.5529     -0.00000
     11       7.1277     -0.00000
     12       8.0142     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3509      1.00000
      2      -7.0492      1.00000
      3      -4.9768      1.00000
      4      -2.1946      1.00000
      5       1.0347      1.00000
      6       4.3984     -0.00000
      7       5.1102     -0.00000
      8       5.6472     -0.00000
      9       6.3788     -0.00000
     10       6.5529     -0.00000
     11       7.1277     -0.00000
     12       8.0142     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3509      1.00000
      2      -7.0492      1.00000
      3      -4.9768      1.00000
      4      -2.1946      1.00000
      5       1.0347      1.00000
      6       4.3984     -0.00000
      7       5.1102     -0.00000
      8       5.6472     -0.00000
      9       6.3788     -0.00000
     10       6.5529     -0.00000
     11       7.1277     -0.00000
     12       8.0142     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62424
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62423
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62425
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62425
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62424
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62423
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6040      1.00000
      2      -3.3119      1.00000
      3      -1.2732      1.00000
      4       0.6812      1.00000
      5       0.7648      1.00000
      6       1.3348      1.00000
      7       2.1438      1.00068
      8       2.5813      0.82650
      9       4.0099     -0.00000
     10       4.7295     -0.00000
     11       4.9302     -0.00000
     12       6.8528     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6040      1.00000
      2      -3.3119      1.00000
      3      -1.2732      1.00000
      4       0.6812      1.00000
      5       0.7648      1.00000
      6       1.3348      1.00000
      7       2.1438      1.00068
      8       2.5813      0.82650
      9       4.0099     -0.00000
     10       4.7295     -0.00000
     11       4.9302     -0.00000
     12       6.8540     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6040      1.00000
      2      -3.3119      1.00000
      3      -1.2732      1.00000
      4       0.6812      1.00000
      5       0.7648      1.00000
      6       1.3348      1.00000
      7       2.1438      1.00068
      8       2.5813      0.82650
      9       4.0099     -0.00000
     10       4.7295     -0.00000
     11       4.9302     -0.00000
     12       6.8558     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1485      1.00000
      2      -2.0687      1.00000
      3      -0.9004      1.00000
      4      -0.8559      1.00000
      5       0.5743      1.00000
      6       0.7569      1.00000
      7       1.6369      1.00000
      8       1.8475      1.00000
      9       3.9917     -0.00000
     10       4.3105     -0.00000
     11       4.7038     -0.00000
     12       6.7660     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1485      1.00000
      2      -2.0687      1.00000
      3      -0.9004      1.00000
      4      -0.8559      1.00000
      5       0.5743      1.00000
      6       0.7569      1.00000
      7       1.6369      1.00000
      8       1.8475      1.00000
      9       3.9917     -0.00000
     10       4.3105     -0.00000
     11       4.7038     -0.00000
     12       6.7660     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1485      1.00000
      2      -2.0687      1.00000
      3      -0.9004      1.00000
      4      -0.8559      1.00000
      5       0.5743      1.00000
      6       0.7569      1.00000
      7       1.6369      1.00000
      8       1.8475      1.00000
      9       3.9917     -0.00000
     10       4.3105     -0.00000
     11       4.7038     -0.00000
     12       6.7660     -0.00000
 Fermi energy:         2.6672738288

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3321      1.00000
      2     -10.0342      1.00000
      3      -7.9821      1.00000
      4      -5.2246      1.00000
      5      -1.8980      1.00000
      6       2.0548      1.00007
      7       4.5184     -0.00000
      8       6.5203     -0.00000
      9       6.7117     -0.00000
     10      10.8449      0.00000
     11      10.8493      0.00000
     12      15.5822      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0840      1.00000
      2      -9.7858      1.00000
      3      -7.7319      1.00000
      4      -4.9696      1.00000
      5      -1.6479      1.00000
      6       2.3006      1.01350
      7       4.7295     -0.00000
      8       6.7265     -0.00000
      9       6.9125     -0.00000
     10      10.9797      0.00000
     11      11.0271      0.00000
     12      12.3534      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0840      1.00000
      2      -9.7858      1.00000
      3      -7.7319      1.00000
      4      -4.9696      1.00000
      5      -1.6479      1.00000
      6       2.3006      1.01350
      7       4.7295     -0.00000
      8       6.7265     -0.00000
      9       6.9125     -0.00000
     10      10.9797      0.00000
     11      11.0271      0.00000
     12      12.3534      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0840      1.00000
      2      -9.7858      1.00000
      3      -7.7319      1.00000
      4      -4.9696      1.00000
      5      -1.6479      1.00000
      6       2.3006      1.01350
      7       4.7295     -0.00000
      8       6.7265     -0.00000
      9       6.9125     -0.00000
     10      10.9797      0.00000
     11      11.0271      0.00000
     12      12.3534      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3395      1.00000
      2      -9.0403      1.00000
      3      -6.9809      1.00000
      4      -4.2072      1.00000
      5      -0.9019      1.00000
      6       3.0031     -0.01913
      7       5.3438     -0.00000
      8       7.2788     -0.00000
      9       7.4530     -0.00000
     10       8.6148      0.00000
     11       9.4525      0.00000
     12      11.1732      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3395      1.00000
      2      -9.0403      1.00000
      3      -6.9809      1.00000
      4      -4.2072      1.00000
      5      -0.9019      1.00000
      6       3.0031     -0.01913
      7       5.3438     -0.00000
      8       7.2788     -0.00000
      9       7.4530     -0.00000
     10       8.6148      0.00000
     11       9.4525      0.00000
     12      11.1732      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3395      1.00000
      2      -9.0403      1.00000
      3      -6.9809      1.00000
      4      -4.2072      1.00000
      5      -0.9019      1.00000
      6       3.0031     -0.01913
      7       5.3438     -0.00000
      8       7.2788     -0.00000
      9       7.4530     -0.00000
     10       8.6148      0.00000
     11       9.4525      0.00000
     12      11.1732      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0970      1.00000
      2      -7.7960      1.00000
      3      -5.7276      1.00000
      4      -2.9446      1.00000
      5       0.3174      1.00000
      6       3.8621     -0.00000
      7       4.7996     -0.00000
      8       5.8384     -0.00000
      9       6.4655     -0.00000
     10       7.6455     -0.00000
     11       8.3860      0.00000
     12       8.6602      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0970      1.00000
      2      -7.7960      1.00000
      3      -5.7276      1.00000
      4      -2.9446      1.00000
      5       0.3174      1.00000
      6       3.8621     -0.00000
      7       4.7996     -0.00000
      8       5.8384     -0.00000
      9       6.4655     -0.00000
     10       7.6455     -0.00000
     11       8.3860      0.00000
     12       8.6601      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0970      1.00000
      2      -7.7960      1.00000
      3      -5.7276      1.00000
      4      -2.9446      1.00000
      5       0.3174      1.00000
      6       3.8621     -0.00000
      7       4.7996     -0.00000
      8       5.8384     -0.00000
      9       6.4655     -0.00000
     10       7.6455     -0.00000
     11       8.3860      0.00000
     12       8.6602      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3520      1.00000
      2      -6.0494      1.00000
      3      -3.9730      1.00000
      4      -1.2356      1.00000
      5       0.8044      1.00000
      6       1.9856      1.00001
      7       2.5388      0.93632
      8       4.2835     -0.00000
      9       5.7757     -0.00000
     10       6.8386     -0.00000
     11       7.8961     -0.00000
     12       9.8174      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3520      1.00000
      2      -6.0494      1.00000
      3      -3.9730      1.00000
      4      -1.2356      1.00000
      5       0.8044      1.00000
      6       1.9856      1.00001
      7       2.5388      0.93631
      8       4.2835     -0.00000
      9       5.7757     -0.00000
     10       6.8386     -0.00000
     11       7.8961     -0.00000
     12      10.0301      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3520      1.00000
      2      -6.0494      1.00000
      3      -3.9730      1.00000
      4      -1.2356      1.00000
      5       0.8044      1.00000
      6       1.9856      1.00001
      7       2.5388      0.93632
      8       4.2835     -0.00000
      9       5.7757     -0.00000
     10       6.8386     -0.00000
     11       7.8961     -0.00000
     12       9.8787      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0985      1.00000
      2      -3.8050      1.00000
      3      -2.3536      1.00000
      4      -1.8294      1.00000
      5      -1.0003      1.00000
      6       0.9283      1.00000
      7       1.5216      1.00000
      8       3.8814     -0.00000
      9       4.2863     -0.00000
     10       6.7626     -0.00000
     11       7.6791     -0.00000
     12       9.8276      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0985      1.00000
      2      -3.8050      1.00000
      3      -2.3536      1.00000
      4      -1.8294      1.00000
      5      -1.0003      1.00000
      6       0.9283      1.00000
      7       1.5216      1.00000
      8       3.8814     -0.00000
      9       4.2863     -0.00000
     10       6.7626     -0.00000
     11       7.6791     -0.00000
     12       9.8276      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0985      1.00000
      2      -3.8050      1.00000
      3      -2.3536      1.00000
      4      -1.8294      1.00000
      5      -1.0003      1.00000
      6       0.9283      1.00000
      7       1.5216      1.00000
      8       3.8814     -0.00000
      9       4.2863     -0.00000
     10       6.7626     -0.00000
     11       7.6791     -0.00000
     12       9.8276      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5878      1.00000
      2      -9.2889      1.00000
      3      -7.2313      1.00000
      4      -4.4610      1.00000
      5      -1.1498      1.00000
      6       2.7751      0.10511
      7       5.1444     -0.00000
      8       7.1283     -0.00000
      9       7.2954     -0.00000
     10      10.4517      0.00000
     11      10.4709      0.00000
     12      11.1783      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5878      1.00000
      2      -9.2889      1.00000
      3      -7.2313      1.00000
      4      -4.4610      1.00000
      5      -1.1498      1.00000
      6       2.7751      0.10511
      7       5.1444     -0.00000
      8       7.1283     -0.00000
      9       7.2954     -0.00000
     10      10.4517      0.00000
     11      10.4709      0.00000
     12      11.1770      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5878      1.00000
      2      -9.2889      1.00000
      3      -7.2313      1.00000
      4      -4.4610      1.00000
      5      -1.1498      1.00000
      6       2.7751      0.10511
      7       5.1444     -0.00000
      8       7.1283     -0.00000
      9       7.2954     -0.00000
     10      10.4517      0.00000
     11      10.4709      0.00000
     12      11.1834      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5945      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2596      0.00000
     12       9.1391      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5945      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2596      0.00000
     12       9.1415      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5945      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2596      0.00000
     12       9.1406      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5945      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2596      0.00000
     12       9.1391      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5945      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2596      0.00000
     12       9.1388      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5945      1.00000
      2      -8.2942      1.00000
      3      -6.2294      1.00000
      4      -3.4482      1.00000
      5      -0.1633      1.00000
      6       3.6512     -0.00000
      7       5.8536     -0.00000
      8       6.7083     -0.00000
      9       7.7189     -0.00000
     10       7.9455     -0.00000
     11       8.2596      0.00000
     12       9.1396      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1013      1.00000
      2      -6.7992      1.00000
      3      -4.7252      1.00000
      4      -1.9486      1.00000
      5       1.2216      1.00000
      6       2.8946     -0.03409
      7       4.1375     -0.00000
      8       5.1988     -0.00000
      9       6.0598     -0.00000
     10       7.2197     -0.00000
     11       7.8586     -0.00000
     12       8.4639      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4016     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2865      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4016     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2865      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4016     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2865      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4016     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2864      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4016     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2865      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1023      1.00000
      2      -4.8017      1.00000
      3      -2.7341      1.00000
      4      -0.7220      1.00000
      5      -0.0475      1.00000
      6       1.0064      1.00000
      7       2.8393     -0.00419
      8       3.4016     -0.00000
      9       5.3952     -0.00000
     10       6.6653     -0.00000
     11       7.3488     -0.00000
     12       8.2865      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6305      1.00000
      2      -3.5637      1.00000
      3      -2.3811      1.00000
      4      -2.2914      1.00000
      5      -0.5629      1.00000
      6       0.2784      1.00000
      7       2.5001      0.99776
      8       2.8877     -0.03300
      9       5.3711     -0.00000
     10       5.8631     -0.00000
     11       6.9914     -0.00000
     12       8.1064     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6305      1.00000
      2      -3.5637      1.00000
      3      -2.3811      1.00000
      4      -2.2914      1.00000
      5      -0.5629      1.00000
      6       0.2784      1.00000
      7       2.5001      0.99776
      8       2.8877     -0.03299
      9       5.3711     -0.00000
     10       5.8631     -0.00000
     11       6.9914     -0.00000
     12       8.1064     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6305      1.00000
      2      -3.5637      1.00000
      3      -2.3811      1.00000
      4      -2.2914      1.00000
      5      -0.5629      1.00000
      6       0.2784      1.00000
      7       2.5001      0.99776
      8       2.8877     -0.03299
      9       5.3711     -0.00000
     10       5.8631     -0.00000
     11       6.9914     -0.00000
     12       8.1064     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3509      1.00000
      2      -7.0492      1.00000
      3      -4.9768      1.00000
      4      -2.1946      1.00000
      5       1.0347      1.00000
      6       4.3984     -0.00000
      7       5.1102     -0.00000
      8       5.6472     -0.00000
      9       6.3788     -0.00000
     10       6.5529     -0.00000
     11       7.1277     -0.00000
     12       8.0142     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3509      1.00000
      2      -7.0492      1.00000
      3      -4.9768      1.00000
      4      -2.1946      1.00000
      5       1.0347      1.00000
      6       4.3984     -0.00000
      7       5.1102     -0.00000
      8       5.6472     -0.00000
      9       6.3788     -0.00000
     10       6.5529     -0.00000
     11       7.1277     -0.00000
     12       8.0142     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3509      1.00000
      2      -7.0492      1.00000
      3      -4.9768      1.00000
      4      -2.1946      1.00000
      5       1.0347      1.00000
      6       4.3984     -0.00000
      7       5.1102     -0.00000
      8       5.6472     -0.00000
      9       6.3788     -0.00000
     10       6.5529     -0.00000
     11       7.1277     -0.00000
     12       8.0142     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62425
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62425
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62424
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62424
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62424
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6047      1.00000
      2      -5.3030      1.00000
      3      -3.2283      1.00000
      4      -0.5120      1.00000
      5       1.5129      1.00000
      6       2.6373      0.62425
      7       3.2053     -0.00047
      8       4.2597     -0.00000
      9       4.8037     -0.00000
     10       5.5699     -0.00000
     11       6.6351     -0.00000
     12       7.3693     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3519      1.00000
      2      -3.0639      1.00000
      3      -1.6163      1.00000
      4      -1.1093      1.00000
      5      -0.2733      1.00000
      6       1.6224      1.00000
      7       2.1400      1.00063
      8       3.5640     -0.00000
      9       4.4655     -0.00000
     10       5.0853     -0.00000
     11       5.4840     -0.00000
     12       7.1008     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6040      1.00000
      2      -3.3119      1.00000
      3      -1.2732      1.00000
      4       0.6812      1.00000
      5       0.7648      1.00000
      6       1.3348      1.00000
      7       2.1438      1.00068
      8       2.5813      0.82652
      9       4.0099     -0.00000
     10       4.7294     -0.00000
     11       4.9302     -0.00000
     12       6.8534     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6040      1.00000
      2      -3.3119      1.00000
      3      -1.2732      1.00000
      4       0.6812      1.00000
      5       0.7648      1.00000
      6       1.3348      1.00000
      7       2.1438      1.00068
      8       2.5813      0.82651
      9       4.0099     -0.00000
     10       4.7294     -0.00000
     11       4.9302     -0.00000
     12       6.8526     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6040      1.00000
      2      -3.3119      1.00000
      3      -1.2732      1.00000
      4       0.6812      1.00000
      5       0.7648      1.00000
      6       1.3348      1.00000
      7       2.1438      1.00068
      8       2.5813      0.82651
      9       4.0099     -0.00000
     10       4.7294     -0.00000
     11       4.9302     -0.00000
     12       6.8525     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1485      1.00000
      2      -2.0687      1.00000
      3      -0.9004      1.00000
      4      -0.8559      1.00000
      5       0.5743      1.00000
      6       0.7569      1.00000
      7       1.6369      1.00000
      8       1.8475      1.00000
      9       3.9917     -0.00000
     10       4.3105     -0.00000
     11       4.7038     -0.00000
     12       6.7660     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1485      1.00000
      2      -2.0687      1.00000
      3      -0.9004      1.00000
      4      -0.8559      1.00000
      5       0.5743      1.00000
      6       0.7569      1.00000
      7       1.6369      1.00000
      8       1.8475      1.00000
      9       3.9917     -0.00000
     10       4.3105     -0.00000
     11       4.7038     -0.00000
     12       6.7660     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1485      1.00000
      2      -2.0687      1.00000
      3      -0.9004      1.00000
      4      -0.8559      1.00000
      5       0.5743      1.00000
      6       0.7569      1.00000
      7       1.6369      1.00000
      8       1.8475      1.00000
      9       3.9917     -0.00000
     10       4.3105     -0.00000
     11       4.7038     -0.00000
     12       6.7660     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.083  13.799   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.799  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000   0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472   0.000   0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.799  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.864 -62.939  -0.000  -0.317   0.000   0.000   0.013  -0.000
-62.939  33.609   0.000   0.159  -0.000  -0.000  -0.005   0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.317   0.159   0.000   1.646   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.013  -0.005  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     99.4009: real time     99.7694
    FORNL :  cpu time      0.1994: real time      0.2008
    FORCOR:  cpu time      1.1961: real time      1.1988
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.412E-05 -.105E-05 0.155E+03   0.419E-13 0.243E-13 -.154E+03   -.390E-05 0.114E-05 -.947E+00
   -.158E-05 -.317E-05 0.509E+02   -.125E-12 -.775E-13 -.513E+02   0.157E-05 0.368E-05 0.521E+00
   0.227E-05 0.375E-05 -.511E+02   0.130E-12 0.784E-13 0.516E+02   -.241E-05 -.449E-05 -.482E+00
   0.475E-05 0.435E-05 -.155E+03   -.432E-13 -.259E-13 0.154E+03   -.555E-05 -.487E-05 0.890E+00
 -----------------------------------------------------------------------------------------------
   0.943E-05 0.367E-05 0.963E-02   0.416E-14 -.674E-15 0.000E+00   -.103E-04 -.453E-05 -.182E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.036795
      1.42873      0.82488      2.33311        -0.000001      0.000000      0.031180
      2.85746      1.64976      4.68487         0.000000     -0.000000     -0.003057
      0.00000      0.00000      7.02707         0.000001      0.000000      0.008671
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.009450


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92937339 eV

  energy  without entropy=      -10.92842333  energy(sigma->0) =      -10.92905670
 
 d Force = 0.4820082E-03[ 0.135E-03, 0.829E-03]  d Energy = 0.4853978E-03-0.339E-05
 d Force = 0.3855924E+01[ 0.385E+01, 0.386E+01]  d Ewald  = 0.3855924E+01-0.253E-06


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


    POTLOK:  cpu time      1.1952: real time      1.1979


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.408E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.9353
 eigenvalue spectrum of G is 15.9353


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


    WAVPRE:  cpu time      0.0036: real time      0.0612
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0300: real time      0.0301
    POTLOK:  cpu time      1.1997: real time      1.2024
    EDDIAG:  cpu time    135.0360: real time    135.5400
    CHARGE:  cpu time      0.1009: real time      0.1014
 writing wavefunctions
     LOOP+:  cpu time   2146.2337: real time   2154.2092


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


    POTLOK:  cpu time      0.4062: real time      0.4074
    SETDIJ:  cpu time      0.7950: real time      0.7965
    TRIAL :  cpu time    134.8776: real time    135.3856
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1021: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time    136.1861: real time    136.6981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1131215E-03  (-0.1116452E-03)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0025223 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97057412
  -Hartree energ DENC   =      -503.72577079
  -exchange      EXHF   =        26.46533979
  -V(xc)+E(xc)   XCENC  =       -66.90168385
  PAW double counting   =     82690.60493956   -82609.84318913
  entropy T*S    EENTRO =        -0.00101621
  eigenvalues    EBANDS =       -34.40788815
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92925284 eV

  energy without entropy =      -10.92823663  energy(sigma->0) =      -10.92891410
  exchange ACFDT corr.  =        -0.00271738  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4073
    SETDIJ:  cpu time      0.7936: real time      0.7951
    TRIAL :  cpu time    135.3684: real time    135.8795
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1019: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time    136.6723: real time    137.1866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7283065E-04  (-0.4646925E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0025172 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97057412
  -Hartree energ DENC   =      -503.56530304
  -exchange      EXHF   =        26.46434776
  -V(xc)+E(xc)   XCENC  =       -66.90202931
  PAW double counting   =     82695.52125596   -82614.75946979
  entropy T*S    EENTRO =        -0.00102546
  eigenvalues    EBANDS =       -34.56711832
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932567 eV

  energy without entropy =      -10.92830021  energy(sigma->0) =      -10.92898385
  exchange ACFDT corr.  =        -0.00272010  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4057: real time      0.4070
    SETDIJ:  cpu time      0.7945: real time      0.7960
    TRIAL :  cpu time    134.8647: real time    135.3690
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    136.1686: real time    136.6761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2634370E-04  (-0.2857745E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0025138 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97057412
  -Hartree energ DENC   =      -503.45603745
  -exchange      EXHF   =        26.46354870
  -V(xc)+E(xc)   XCENC  =       -66.90230747
  PAW double counting   =     82704.25813989   -82623.49636626
  entropy T*S    EENTRO =        -0.00103055
  eigenvalues    EBANDS =       -34.67531125
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935201 eV

  energy without entropy =      -10.92832146  energy(sigma->0) =      -10.92900850
  exchange ACFDT corr.  =        -0.00272411  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4059: real time      0.4071
    SETDIJ:  cpu time      0.7935: real time      0.7950
    TRIAL :  cpu time    135.0993: real time    135.6056
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1015: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time    136.4023: real time    136.9119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2044291E-04  (-0.1956441E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0025109 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97057412
  -Hartree energ DENC   =      -503.46387621
  -exchange      EXHF   =        26.46337725
  -V(xc)+E(xc)   XCENC  =       -66.90237102
  PAW double counting   =     82715.27766321   -82634.51594383
  entropy T*S    EENTRO =        -0.00103208
  eigenvalues    EBANDS =       -34.66719858
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92937246 eV

  energy without entropy =      -10.92834038  energy(sigma->0) =      -10.92902843
  exchange ACFDT corr.  =        -0.00272732  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4061: real time      0.4074
    SETDIJ:  cpu time      0.7932: real time      0.7947
    TRIAL :  cpu time    134.3218: real time    134.8265
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1025: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    135.6257: real time    136.1336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1281233E-04  (-0.7305475E-05)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0025073 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97057412
  -Hartree energ DENC   =      -503.51991061
  -exchange      EXHF   =        26.46356357
  -V(xc)+E(xc)   XCENC  =       -66.90230775
  PAW double counting   =     82727.63819340   -82646.87649279
  entropy T*S    EENTRO =        -0.00103252
  eigenvalues    EBANDS =       -34.61140628
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92938527 eV

  energy without entropy =      -10.92835275  energy(sigma->0) =      -10.92904110
  exchange ACFDT corr.  =        -0.00272893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4060: real time      0.4072
    SETDIJ:  cpu time      0.7950: real time      0.7965
    TRIAL :  cpu time    134.9573: real time    135.4585
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.5920: real time    136.0904
    CHARGE:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    271.8541: real time    272.8569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4358075E-05  (-0.4272765E-05)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0025029 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97057412
  -Hartree energ DENC   =      -503.55175433
  -exchange      EXHF   =        26.46376966
  -V(xc)+E(xc)   XCENC  =       -66.90224248
  PAW double counting   =     82739.99137585   -82659.22971653
  entropy T*S    EENTRO =        -0.00103352
  eigenvalues    EBANDS =       -34.57976926
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92938963 eV

  energy without entropy =      -10.92835611  energy(sigma->0) =      -10.92904512
  exchange ACFDT corr.  =        -0.00272941  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0187


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3781       2 -70.4107       3 -70.4082       4 -70.3786
 
 
 
 E-fermi :   2.6668     XC(G=0):  -4.7822     alpha+bet : -8.1680

 Fermi energy:         2.6668185048

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3269      1.00000
      2     -10.0321      1.00000
      3      -7.9808      1.00000
      4      -5.2256      1.00000
      5      -1.8978      1.00000
      6       2.0515      1.00006
      7       4.5162     -0.00000
      8       6.5188     -0.00000
      9       6.7096     -0.00000
     10      10.8441      0.00000
     11      10.8476      0.00000
     12      15.5886      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0789      1.00000
      2      -9.7837      1.00000
      3      -7.7306      1.00000
      4      -4.9706      1.00000
      5      -1.6477      1.00000
      6       2.2974      1.01273
      7       4.7273     -0.00000
      8       6.7251     -0.00000
      9       6.9104     -0.00000
     10      10.9783      0.00000
     11      11.0264      0.00000
     12      12.3580      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0789      1.00000
      2      -9.7837      1.00000
      3      -7.7306      1.00000
      4      -4.9706      1.00000
      5      -1.6477      1.00000
      6       2.2974      1.01273
      7       4.7273     -0.00000
      8       6.7251     -0.00000
      9       6.9104     -0.00000
     10      10.9783      0.00000
     11      11.0264      0.00000
     12      12.3580      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0789      1.00000
      2      -9.7837      1.00000
      3      -7.7306      1.00000
      4      -4.9706      1.00000
      5      -1.6477      1.00000
      6       2.2974      1.01273
      7       4.7273     -0.00000
      8       6.7251     -0.00000
      9       6.9104     -0.00000
     10      10.9783      0.00000
     11      11.0264      0.00000
     12      12.3580      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3344      1.00000
      2      -9.0382      1.00000
      3      -6.9795      1.00000
      4      -4.2082      1.00000
      5      -0.9015      1.00000
      6       3.0002     -0.01997
      7       5.3418     -0.00000
      8       7.2779     -0.00000
      9       7.4514     -0.00000
     10       8.6188      0.00000
     11       9.4546      0.00000
     12      11.1742      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3344      1.00000
      2      -9.0382      1.00000
      3      -6.9795      1.00000
      4      -4.2082      1.00000
      5      -0.9015      1.00000
      6       3.0002     -0.01997
      7       5.3418     -0.00000
      8       7.2779     -0.00000
      9       7.4514     -0.00000
     10       8.6188      0.00000
     11       9.4546      0.00000
     12      11.1742      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3344      1.00000
      2      -9.0382      1.00000
      3      -6.9795      1.00000
      4      -4.2082      1.00000
      5      -0.9015      1.00000
      6       3.0002     -0.01997
      7       5.3418     -0.00000
      8       7.2779     -0.00000
      9       7.4514     -0.00000
     10       8.6188      0.00000
     11       9.4546      0.00000
     12      11.1742      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0918      1.00000
      2      -7.7938      1.00000
      3      -5.7262      1.00000
      4      -2.9455      1.00000
      5       0.3179      1.00000
      6       3.8623     -0.00000
      7       4.8018     -0.00000
      8       5.8404     -0.00000
      9       6.4639     -0.00000
     10       7.6469     -0.00000
     11       8.3846      0.00000
     12       8.6585      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0918      1.00000
      2      -7.7938      1.00000
      3      -5.7262      1.00000
      4      -2.9455      1.00000
      5       0.3179      1.00000
      6       3.8623     -0.00000
      7       4.8018     -0.00000
      8       5.8404     -0.00000
      9       6.4639     -0.00000
     10       7.6469     -0.00000
     11       8.3846      0.00000
     12       8.6586      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0918      1.00000
      2      -7.7938      1.00000
      3      -5.7262      1.00000
      4      -2.9455      1.00000
      5       0.3179      1.00000
      6       3.8623     -0.00000
      7       4.8018     -0.00000
      8       5.8404     -0.00000
      9       6.4639     -0.00000
     10       7.6469     -0.00000
     11       8.3846      0.00000
     12       8.6586      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0472      1.00000
      3      -3.9715      1.00000
      4      -1.2362      1.00000
      5       0.8092      1.00000
      6       1.9873      1.00001
      7       2.5401      0.93622
      8       4.2851     -0.00000
      9       5.7735     -0.00000
     10       6.8378     -0.00000
     11       7.8942     -0.00000
     12       9.9987      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0472      1.00000
      3      -3.9715      1.00000
      4      -1.2362      1.00000
      5       0.8092      1.00000
      6       1.9873      1.00001
      7       2.5401      0.93622
      8       4.2851     -0.00000
      9       5.7735     -0.00000
     10       6.8378     -0.00000
     11       7.8942     -0.00000
     12      10.0437      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0472      1.00000
      3      -3.9715      1.00000
      4      -1.2362      1.00000
      5       0.8092      1.00000
      6       1.9873      1.00001
      7       2.5401      0.93622
      8       4.2851     -0.00000
      9       5.7735     -0.00000
     10       6.8378     -0.00000
     11       7.8942     -0.00000
     12      10.1297      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -3.8027      1.00000
      3      -2.3482      1.00000
      4      -1.8275      1.00000
      5      -0.9982      1.00000
      6       0.9289      1.00000
      7       1.5216      1.00000
      8       3.8806     -0.00000
      9       4.2868     -0.00000
     10       6.7628     -0.00000
     11       7.6772     -0.00000
     12       9.8328      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -3.8027      1.00000
      3      -2.3482      1.00000
      4      -1.8275      1.00000
      5      -0.9982      1.00000
      6       0.9289      1.00000
      7       1.5216      1.00000
      8       3.8806     -0.00000
      9       4.2868     -0.00000
     10       6.7628     -0.00000
     11       7.6772     -0.00000
     12       9.8328      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -3.8027      1.00000
      3      -2.3482      1.00000
      4      -1.8275      1.00000
      5      -0.9983      1.00000
      6       0.9289      1.00000
      7       1.5216      1.00000
      8       3.8806     -0.00000
      9       4.2868     -0.00000
     10       6.7628     -0.00000
     11       7.6772     -0.00000
     12       9.8328      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5826      1.00000
      2      -9.2868      1.00000
      3      -7.2300      1.00000
      4      -4.4620      1.00000
      5      -1.1494      1.00000
      6       2.7721      0.11519
      7       5.1423     -0.00000
      8       7.1269     -0.00000
      9       7.2935     -0.00000
     10      10.4558      0.00000
     11      10.4759      0.00000
     12      11.1770      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5826      1.00000
      2      -9.2868      1.00000
      3      -7.2300      1.00000
      4      -4.4620      1.00000
      5      -1.1494      1.00000
      6       2.7721      0.11518
      7       5.1423     -0.00000
      8       7.1269     -0.00000
      9       7.2935     -0.00000
     10      10.4560      0.00000
     11      10.4757      0.00000
     12      11.2561      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5826      1.00000
      2      -9.2868      1.00000
      3      -7.2300      1.00000
      4      -4.4620      1.00000
      5      -1.1494      1.00000
      6       2.7721      0.11519
      7       5.1423     -0.00000
      8       7.1269     -0.00000
      9       7.2935     -0.00000
     10      10.4558      0.00000
     11      10.4759      0.00000
     12      11.1846      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
      4      -3.4492      1.00000
      5      -0.1628      1.00000
      6       3.6488     -0.00000
      7       5.8526     -0.00000
      8       6.7117     -0.00000
      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2595      0.00000
     12       9.1565      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
      4      -3.4492      1.00000
      5      -0.1628      1.00000
      6       3.6488     -0.00000
      7       5.8526     -0.00000
      8       6.7117     -0.00000
      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2595      0.00000
     12       9.1565      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
      4      -3.4492      1.00000
      5      -0.1628      1.00000
      6       3.6488     -0.00000
      7       5.8526     -0.00000
      8       6.7117     -0.00000
      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2595      0.00000
     12       9.1565      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
      4      -3.4492      1.00000
      5      -0.1628      1.00000
      6       3.6488     -0.00000
      7       5.8526     -0.00000
      8       6.7117     -0.00000
      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2595      0.00000
     12       9.1565      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
      4      -3.4492      1.00000
      5      -0.1628      1.00000
      6       3.6488     -0.00000
      7       5.8526     -0.00000
      8       6.7117     -0.00000
      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2595      0.00000
     12       9.1565      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
      4      -3.4492      1.00000
      5      -0.1628      1.00000
      6       3.6488     -0.00000
      7       5.8526     -0.00000
      8       6.7117     -0.00000
      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2595      0.00000
     12       9.1565      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
      4      -1.9494      1.00000
      5       1.2226      1.00000
      6       2.8992     -0.03441
      7       4.1395     -0.00000
      8       5.1969     -0.00000
      9       6.0615     -0.00000
     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
      4      -1.9494      1.00000
      5       1.2226      1.00000
      6       2.8992     -0.03441
      7       4.1395     -0.00000
      8       5.1969     -0.00000
      9       6.0615     -0.00000
     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
      4      -1.9494      1.00000
      5       1.2226      1.00000
      6       2.8992     -0.03441
      7       4.1395     -0.00000
      8       5.1969     -0.00000
      9       6.0615     -0.00000
     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
      4      -1.9494      1.00000
      5       1.2226      1.00000
      6       2.8992     -0.03441
      7       4.1395     -0.00000
      8       5.1969     -0.00000
      9       6.0615     -0.00000
     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
      4      -1.9494      1.00000
      5       1.2226      1.00000
      6       2.8992     -0.03441
      7       4.1395     -0.00000
      8       5.1969     -0.00000
      9       6.0615     -0.00000
     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
      4      -1.9494      1.00000
      5       1.2226      1.00000
      6       2.8992     -0.03441
      7       4.1395     -0.00000
      8       5.1969     -0.00000
      9       6.0615     -0.00000
     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
      7       2.8406     -0.00484
      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2866      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
      7       2.8406     -0.00484
      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2866      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
      7       2.8406     -0.00484
      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2866      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
      7       2.8406     -0.00484
      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2866      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
      7       2.8406     -0.00484
      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2866      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
      7       2.8406     -0.00484
      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2866      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5583      1.00000
      3      -2.3783      1.00000
      4      -2.2893      1.00000
      5      -0.5611      1.00000
      6       0.2796      1.00000
      7       2.4991      0.99960
      8       2.8871     -0.03240
      9       5.3721     -0.00000
     10       5.8633     -0.00000
     11       6.9956     -0.00000
     12       8.1074     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5583      1.00000
      3      -2.3783      1.00000
      4      -2.2893      1.00000
      5      -0.5611      1.00000
      6       0.2796      1.00000
      7       2.4991      0.99960
      8       2.8871     -0.03240
      9       5.3721     -0.00000
     10       5.8633     -0.00000
     11       6.9956     -0.00000
     12       8.1074     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5583      1.00000
      3      -2.3783      1.00000
      4      -2.2893      1.00000
      5      -0.5611      1.00000
      6       0.2796      1.00000
      7       2.4991      0.99960
      8       2.8871     -0.03240
      9       5.3721     -0.00000
     10       5.8633     -0.00000
     11       6.9956     -0.00000
     12       8.1074     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3457      1.00000
      2      -7.0470      1.00000
      3      -4.9753      1.00000
      4      -2.1954      1.00000
      5       1.0354      1.00000
      6       4.3991     -0.00000
      7       5.1149     -0.00000
      8       5.6498     -0.00000
      9       6.3807     -0.00000
     10       6.5548     -0.00000
     11       7.1262     -0.00000
     12       8.0160     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3457      1.00000
      2      -7.0470      1.00000
      3      -4.9753      1.00000
      4      -2.1954      1.00000
      5       1.0354      1.00000
      6       4.3991     -0.00000
      7       5.1149     -0.00000
      8       5.6498     -0.00000
      9       6.3807     -0.00000
     10       6.5548     -0.00000
     11       7.1262     -0.00000
     12       8.0160     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3457      1.00000
      2      -7.0470      1.00000
      3      -4.9753      1.00000
      4      -2.1954      1.00000
      5       1.0354      1.00000
      6       4.3991     -0.00000
      7       5.1149     -0.00000
      8       5.6498     -0.00000
      9       6.3807     -0.00000
     10       6.5548     -0.00000
     11       7.1262     -0.00000
     12       8.0160     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62003
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62002
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62004
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62003
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62003
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62003
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5987      1.00000
      2      -3.3095      1.00000
      3      -1.2715      1.00000
      4       0.6851      1.00000
      5       0.7702      1.00000
      6       1.3370      1.00000
      7       2.1456      1.00071
      8       2.5827      0.82603
      9       4.0113     -0.00000
     10       4.7298     -0.00000
     11       4.9313     -0.00000
     12       6.8517     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5987      1.00000
      2      -3.3095      1.00000
      3      -1.2715      1.00000
      4       0.6851      1.00000
      5       0.7702      1.00000
      6       1.3370      1.00000
      7       2.1456      1.00071
      8       2.5827      0.82603
      9       4.0113     -0.00000
     10       4.7298     -0.00000
     11       4.9313     -0.00000
     12       6.8528     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5987      1.00000
      2      -3.3095      1.00000
      3      -1.2715      1.00000
      4       0.6851      1.00000
      5       0.7702      1.00000
      6       1.3370      1.00000
      7       2.1456      1.00071
      8       2.5827      0.82603
      9       4.0113     -0.00000
     10       4.7298     -0.00000
     11       4.9313     -0.00000
     12       6.8544     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1432      1.00000
      2      -2.0633      1.00000
      3      -0.8977      1.00000
      4      -0.8536      1.00000
      5       0.5795      1.00000
      6       0.7592      1.00000
      7       1.6383      1.00000
      8       1.8492      1.00000
      9       3.9922     -0.00000
     10       4.3095     -0.00000
     11       4.7037     -0.00000
     12       6.7651     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1432      1.00000
      2      -2.0633      1.00000
      3      -0.8977      1.00000
      4      -0.8536      1.00000
      5       0.5795      1.00000
      6       0.7592      1.00000
      7       1.6383      1.00000
      8       1.8492      1.00000
      9       3.9922     -0.00000
     10       4.3095     -0.00000
     11       4.7037     -0.00000
     12       6.7652     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1432      1.00000
      2      -2.0633      1.00000
      3      -0.8977      1.00000
      4      -0.8536      1.00000
      5       0.5795      1.00000
      6       0.7592      1.00000
      7       1.6383      1.00000
      8       1.8492      1.00000
      9       3.9922     -0.00000
     10       4.3095     -0.00000
     11       4.7037     -0.00000
     12       6.7651     -0.00000
 Fermi energy:         2.6668185048

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3269      1.00000
      2     -10.0321      1.00000
      3      -7.9808      1.00000
      4      -5.2256      1.00000
      5      -1.8978      1.00000
      6       2.0515      1.00006
      7       4.5162     -0.00000
      8       6.5188     -0.00000
      9       6.7096     -0.00000
     10      10.8441      0.00000
     11      10.8476      0.00000
     12      15.5872      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0789      1.00000
      2      -9.7837      1.00000
      3      -7.7306      1.00000
      4      -4.9706      1.00000
      5      -1.6477      1.00000
      6       2.2974      1.01273
      7       4.7273     -0.00000
      8       6.7251     -0.00000
      9       6.9104     -0.00000
     10      10.9783      0.00000
     11      11.0264      0.00000
     12      12.3580      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0789      1.00000
      2      -9.7837      1.00000
      3      -7.7306      1.00000
      4      -4.9706      1.00000
      5      -1.6477      1.00000
      6       2.2974      1.01273
      7       4.7273     -0.00000
      8       6.7251     -0.00000
      9       6.9104     -0.00000
     10      10.9783      0.00000
     11      11.0264      0.00000
     12      12.3580      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0789      1.00000
      2      -9.7837      1.00000
      3      -7.7306      1.00000
      4      -4.9706      1.00000
      5      -1.6477      1.00000
      6       2.2974      1.01273
      7       4.7273     -0.00000
      8       6.7251     -0.00000
      9       6.9104     -0.00000
     10      10.9783      0.00000
     11      11.0264      0.00000
     12      12.3580      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3344      1.00000
      2      -9.0382      1.00000
      3      -6.9795      1.00000
      4      -4.2082      1.00000
      5      -0.9015      1.00000
      6       3.0002     -0.01997
      7       5.3418     -0.00000
      8       7.2779     -0.00000
      9       7.4514     -0.00000
     10       8.6188      0.00000
     11       9.4546      0.00000
     12      11.1742      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3344      1.00000
      2      -9.0382      1.00000
      3      -6.9795      1.00000
      4      -4.2082      1.00000
      5      -0.9015      1.00000
      6       3.0002     -0.01997
      7       5.3418     -0.00000
      8       7.2779     -0.00000
      9       7.4514     -0.00000
     10       8.6188      0.00000
     11       9.4546      0.00000
     12      11.1742      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3344      1.00000
      2      -9.0382      1.00000
      3      -6.9795      1.00000
      4      -4.2082      1.00000
      5      -0.9015      1.00000
      6       3.0002     -0.01997
      7       5.3418     -0.00000
      8       7.2779     -0.00000
      9       7.4514     -0.00000
     10       8.6188      0.00000
     11       9.4546      0.00000
     12      11.1742      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0918      1.00000
      2      -7.7938      1.00000
      3      -5.7262      1.00000
      4      -2.9455      1.00000
      5       0.3179      1.00000
      6       3.8623     -0.00000
      7       4.8018     -0.00000
      8       5.8404     -0.00000
      9       6.4639     -0.00000
     10       7.6469     -0.00000
     11       8.3846      0.00000
     12       8.6583      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0918      1.00000
      2      -7.7938      1.00000
      3      -5.7262      1.00000
      4      -2.9455      1.00000
      5       0.3179      1.00000
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      9       6.4639     -0.00000
     10       7.6469     -0.00000
     11       8.3846      0.00000
     12       8.6583      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0918      1.00000
      2      -7.7938      1.00000
      3      -5.7262      1.00000
      4      -2.9455      1.00000
      5       0.3179      1.00000
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      8       5.8404     -0.00000
      9       6.4639     -0.00000
     10       7.6469     -0.00000
     11       8.3846      0.00000
     12       8.6583      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0472      1.00000
      3      -3.9715      1.00000
      4      -1.2362      1.00000
      5       0.8092      1.00000
      6       1.9873      1.00001
      7       2.5401      0.93622
      8       4.2851     -0.00000
      9       5.7735     -0.00000
     10       6.8378     -0.00000
     11       7.8942     -0.00000
     12       9.7784      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0472      1.00000
      3      -3.9715      1.00000
      4      -1.2362      1.00000
      5       0.8092      1.00000
      6       1.9873      1.00001
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      8       4.2851     -0.00000
      9       5.7735     -0.00000
     10       6.8378     -0.00000
     11       7.8942     -0.00000
     12       9.9980      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0472      1.00000
      3      -3.9715      1.00000
      4      -1.2362      1.00000
      5       0.8092      1.00000
      6       1.9873      1.00001
      7       2.5401      0.93622
      8       4.2851     -0.00000
      9       5.7735     -0.00000
     10       6.8378     -0.00000
     11       7.8942     -0.00000
     12       9.8388      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0933      1.00000
      2      -3.8027      1.00000
      3      -2.3482      1.00000
      4      -1.8275      1.00000
      5      -0.9983      1.00000
      6       0.9289      1.00000
      7       1.5216      1.00000
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      9       4.2868     -0.00000
     10       6.7628     -0.00000
     11       7.6772     -0.00000
     12       9.8328      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0933      1.00000
      2      -3.8027      1.00000
      3      -2.3482      1.00000
      4      -1.8275      1.00000
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      9       4.2868     -0.00000
     10       6.7628     -0.00000
     11       7.6772     -0.00000
     12       9.8328      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0933      1.00000
      2      -3.8027      1.00000
      3      -2.3482      1.00000
      4      -1.8275      1.00000
      5      -0.9983      1.00000
      6       0.9289      1.00000
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      8       3.8806     -0.00000
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     10       6.7628     -0.00000
     11       7.6772     -0.00000
     12       9.8328      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5826      1.00000
      2      -9.2868      1.00000
      3      -7.2300      1.00000
      4      -4.4620      1.00000
      5      -1.1494      1.00000
      6       2.7721      0.11519
      7       5.1423     -0.00000
      8       7.1269     -0.00000
      9       7.2935     -0.00000
     10      10.4558      0.00000
     11      10.4759      0.00000
     12      11.1786      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5826      1.00000
      2      -9.2868      1.00000
      3      -7.2300      1.00000
      4      -4.4620      1.00000
      5      -1.1494      1.00000
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      7       5.1423     -0.00000
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      9       7.2935     -0.00000
     10      10.4558      0.00000
     11      10.4759      0.00000
     12      11.1772      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5826      1.00000
      2      -9.2868      1.00000
      3      -7.2300      1.00000
      4      -4.4620      1.00000
      5      -1.1494      1.00000
      6       2.7721      0.11519
      7       5.1423     -0.00000
      8       7.1269     -0.00000
      9       7.2935     -0.00000
     10      10.4558      0.00000
     11      10.4759      0.00000
     12      11.1837      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
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      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2588      0.00000
     12       9.1425      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
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      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2588      0.00000
     12       9.1447      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
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      9       7.7205     -0.00000
     10       7.9450     -0.00000
     11       8.2588      0.00000
     12       9.1436      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
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     10       7.9450     -0.00000
     11       8.2588      0.00000
     12       9.1425      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
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     10       7.9450     -0.00000
     11       8.2588      0.00000
     12       9.1421      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5893      1.00000
      2      -8.2920      1.00000
      3      -6.2280      1.00000
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     10       7.9450     -0.00000
     11       8.2588      0.00000
     12       9.1429      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
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      3      -4.7237      1.00000
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     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
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     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
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      3      -4.7237      1.00000
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     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
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     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
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     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7969      1.00000
      3      -4.7237      1.00000
      4      -1.9494      1.00000
      5       1.2226      1.00000
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     10       7.2185     -0.00000
     11       7.8618     -0.00000
     12       8.4641      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
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      8       3.4024     -0.00000
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     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2864      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
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     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2864      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
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      8       3.4024     -0.00000
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     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2864      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
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      8       3.4024     -0.00000
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     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2863      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
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      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2864      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0971      1.00000
      2      -4.7994      1.00000
      3      -2.7325      1.00000
      4      -0.7174      1.00000
      5      -0.0467      1.00000
      6       1.0078      1.00000
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      8       3.4024     -0.00000
      9       5.3949     -0.00000
     10       6.6652     -0.00000
     11       7.3512     -0.00000
     12       8.2864      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5583      1.00000
      3      -2.3783      1.00000
      4      -2.2893      1.00000
      5      -0.5611      1.00000
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      8       2.8871     -0.03240
      9       5.3721     -0.00000
     10       5.8633     -0.00000
     11       6.9956     -0.00000
     12       8.1074     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5583      1.00000
      3      -2.3783      1.00000
      4      -2.2893      1.00000
      5      -0.5611      1.00000
      6       0.2796      1.00000
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      8       2.8871     -0.03240
      9       5.3721     -0.00000
     10       5.8633     -0.00000
     11       6.9956     -0.00000
     12       8.1074     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6252      1.00000
      2      -3.5583      1.00000
      3      -2.3783      1.00000
      4      -2.2893      1.00000
      5      -0.5611      1.00000
      6       0.2796      1.00000
      7       2.4991      0.99960
      8       2.8871     -0.03240
      9       5.3721     -0.00000
     10       5.8633     -0.00000
     11       6.9956     -0.00000
     12       8.1074     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3457      1.00000
      2      -7.0470      1.00000
      3      -4.9753      1.00000
      4      -2.1954      1.00000
      5       1.0354      1.00000
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      8       5.6498     -0.00000
      9       6.3807     -0.00000
     10       6.5548     -0.00000
     11       7.1262     -0.00000
     12       8.0160     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3457      1.00000
      2      -7.0470      1.00000
      3      -4.9753      1.00000
      4      -2.1954      1.00000
      5       1.0354      1.00000
      6       4.3991     -0.00000
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      8       5.6498     -0.00000
      9       6.3807     -0.00000
     10       6.5548     -0.00000
     11       7.1262     -0.00000
     12       8.0160     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3457      1.00000
      2      -7.0470      1.00000
      3      -4.9753      1.00000
      4      -2.1954      1.00000
      5       1.0354      1.00000
      6       4.3991     -0.00000
      7       5.1149     -0.00000
      8       5.6498     -0.00000
      9       6.3807     -0.00000
     10       6.5548     -0.00000
     11       7.1262     -0.00000
     12       8.0160     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62004
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62004
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62003
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62003
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62003
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.3007      1.00000
      3      -3.2267      1.00000
      4      -0.5125      1.00000
      5       1.5177      1.00000
      6       2.6393      0.62004
      7       3.2067     -0.00046
      8       4.2643     -0.00000
      9       4.8057     -0.00000
     10       5.5713     -0.00000
     11       6.6332     -0.00000
     12       7.3697     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3466      1.00000
      2      -3.0615      1.00000
      3      -1.6110      1.00000
      4      -1.1072      1.00000
      5      -0.2712      1.00000
      6       1.6231      1.00000
      7       2.1405      1.00062
      8       3.5683     -0.00000
      9       4.4662     -0.00000
     10       5.0856     -0.00000
     11       5.4851     -0.00000
     12       7.1020     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5987      1.00000
      2      -3.3095      1.00000
      3      -1.2715      1.00000
      4       0.6851      1.00000
      5       0.7702      1.00000
      6       1.3370      1.00000
      7       2.1456      1.00071
      8       2.5827      0.82604
      9       4.0113     -0.00000
     10       4.7298     -0.00000
     11       4.9313     -0.00000
     12       6.8523     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5987      1.00000
      2      -3.3095      1.00000
      3      -1.2715      1.00000
      4       0.6851      1.00000
      5       0.7702      1.00000
      6       1.3370      1.00000
      7       2.1456      1.00071
      8       2.5827      0.82603
      9       4.0113     -0.00000
     10       4.7298     -0.00000
     11       4.9313     -0.00000
     12       6.8515     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5987      1.00000
      2      -3.3095      1.00000
      3      -1.2715      1.00000
      4       0.6851      1.00000
      5       0.7702      1.00000
      6       1.3370      1.00000
      7       2.1456      1.00071
      8       2.5827      0.82603
      9       4.0113     -0.00000
     10       4.7298     -0.00000
     11       4.9313     -0.00000
     12       6.8515     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1432      1.00000
      2      -2.0633      1.00000
      3      -0.8977      1.00000
      4      -0.8536      1.00000
      5       0.5795      1.00000
      6       0.7592      1.00000
      7       1.6383      1.00000
      8       1.8492      1.00000
      9       3.9922     -0.00000
     10       4.3095     -0.00000
     11       4.7037     -0.00000
     12       6.7652     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1432      1.00000
      2      -2.0633      1.00000
      3      -0.8977      1.00000
      4      -0.8536      1.00000
      5       0.5795      1.00000
      6       0.7592      1.00000
      7       1.6383      1.00000
      8       1.8492      1.00000
      9       3.9922     -0.00000
     10       4.3095     -0.00000
     11       4.7037     -0.00000
     12       6.7652     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1432      1.00000
      2      -2.0633      1.00000
      3      -0.8977      1.00000
      4      -0.8536      1.00000
      5       0.5795      1.00000
      6       0.7592      1.00000
      7       1.6383      1.00000
      8       1.8492      1.00000
      9       3.9922     -0.00000
     10       4.3095     -0.00000
     11       4.7037     -0.00000
     12       6.7652     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.084  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.552  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.552  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.875 -62.945  -0.000  -0.316   0.000   0.000   0.013  -0.000
-62.945  33.613   0.000   0.159  -0.000  -0.000  -0.005   0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.316   0.159   0.000   1.645   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.013  -0.005  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time     99.7150: real time    100.0837
    FORNL :  cpu time      0.1977: real time      0.1991
    FORCOR:  cpu time      1.1951: real time      1.1979
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.148E-07 0.227E-05 0.155E+03   0.420E-13 0.243E-13 -.154E+03   0.163E-06 -.237E-05 -.948E+00
   -.697E-06 0.935E-06 0.508E+02   -.129E-12 -.734E-13 -.513E+02   0.872E-06 -.987E-06 0.524E+00
   -.354E-05 0.422E-05 -.511E+02   0.139E-12 0.770E-13 0.516E+02   0.404E-05 -.483E-05 -.475E+00
   -.365E-05 0.770E-05 -.155E+03   -.476E-13 -.286E-13 0.154E+03   0.375E-05 -.847E-05 0.892E+00
 -----------------------------------------------------------------------------------------------
   -.107E-04 0.146E-04 0.757E-02   0.416E-14 -.674E-15 0.000E+00   0.882E-05 -.167E-04 -.824E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.032962
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.037834
      2.85746      1.64976      4.68583         0.000000     -0.000000     -0.004401
      0.00000      0.00000      7.02921         0.000001      0.000000     -0.000470
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000003     -0.001370


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92938963 eV

  energy  without entropy=      -10.92835611  energy(sigma->0) =      -10.92904512
 
 d Force = 0.5182319E-05[-0.521E-05, 0.156E-04]  d Energy = 0.1623880E-04-0.111E-04
 d Force = 0.3779218E+00[ 0.378E+00, 0.378E+00]  d Ewald  = 0.3779218E+00-0.114E-08


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


    POTLOK:  cpu time      1.1967: real time      1.1994


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.945E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.0478
 eigenvalue spectrum of G is  5.0478


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1055.4414: real time   1059.5636
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    52764. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       1551. kBytes
   wavefun   :      10119. kBytes
   fock_wrk  :       2027. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     9644.242
                            User time (sec):     8838.617
                          System time (sec):      805.625
                         Elapsed time (sec):     9681.330
  
                   Maximum memory used (kb):      276192.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       165708
                          Major page faults:            2
                 Voluntary context switches:          861
