 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.14  17:26:21
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     120.2050

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

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

 Generating k-lattice:

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

  Length of vectors
     0.036736397  0.036736397  0.058825888

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

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


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




 Dimension of arrays:
   k-points           NKPTS =     61   k-points in BZ     NKDIM =    121   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14703
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    40 NGYF=   40 NGZF=  224
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 a.u.

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

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

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

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

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

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

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

   TIME   =   0.20     timestep for ELM

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


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

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

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

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



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


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


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


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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


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

  length of vectors

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


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


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

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

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


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


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

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

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

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

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

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       1477. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :      10119. kBytes
 
     INWAV:  cpu time      0.2897: real time      0.2906
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         1173 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.7461: real time      0.7485
    SETDIJ:  cpu time      0.7749: real time      0.7763
    TRIAL :  cpu time    137.7624: real time    138.2785
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.3658: real time    139.9312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012414E+02  (-0.1237167E+00)
 number of electron      12.0000000 magnetization       0.0000113
 augmentation part       -0.1704312 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99174208
  -exchange      EXHF   =        26.44001231
  -V(xc)+E(xc)   XCENC  =       -66.97482962
  PAW double counting   =       338.82566202     -258.07865079
  entropy T*S    EENTRO =        -0.00987276
  eigenvalues    EBANDS =       -33.84575172
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.12413965 eV

  energy without entropy =      -10.11426690  energy(sigma->0) =      -10.12084873
  exchange ACFDT corr.  =        -0.01132674  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3805: real time      0.3818
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    136.2674: real time    136.7811
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    137.4953: real time    138.0119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150429E+00  (-0.1568542E+00)
 number of electron      12.0000000 magnetization       0.0000141
 augmentation part       -0.1480404 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54170415
  -exchange      EXHF   =        26.44171456
  -V(xc)+E(xc)   XCENC  =       -66.95527091
  PAW double counting   =       497.00274797     -416.24047568
  entropy T*S    EENTRO =        -0.00950706
  eigenvalues    EBANDS =       -34.44756432
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23918254 eV

  energy without entropy =      -10.22967548  energy(sigma->0) =      -10.23601352
  exchange ACFDT corr.  =        -0.01151597  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3794: real time      0.3806
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    134.7463: real time    135.2294
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    135.9745: real time    136.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409695E+00  (-0.1416483E+00)
 number of electron      12.0000000 magnetization       0.0000194
 augmentation part       -0.1248147 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19927375
  -exchange      EXHF   =        26.44797658
  -V(xc)+E(xc)   XCENC  =       -66.92849475
  PAW double counting   =       973.56368083     -892.78233898
  entropy T*S    EENTRO =        -0.00900872
  eigenvalues    EBANDS =       -34.98343771
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38015208 eV

  energy without entropy =      -10.37114336  energy(sigma->0) =      -10.37714917
  exchange ACFDT corr.  =        -0.01072368  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3814
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    134.8549: real time    135.3500
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0784: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time    136.0842: real time    136.5820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267739E+00  (-0.1179446E+00)
 number of electron      12.0000000 magnetization       0.0000258
 augmentation part       -0.1035690 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.18433671
  -exchange      EXHF   =        26.45956537
  -V(xc)+E(xc)   XCENC  =       -66.90362616
  PAW double counting   =      2098.13783416    -2017.34136214
  entropy T*S    EENTRO =        -0.00839484
  eigenvalues    EBANDS =       -35.17723457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50692600 eV

  energy without entropy =      -10.49853116  energy(sigma->0) =      -10.50412772
  exchange ACFDT corr.  =        -0.00987292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3791: real time      0.3803
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    134.7328: real time    135.2336
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0783: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time    135.9609: real time    136.4644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1068120E+00  (-0.9814969E-01)
 number of electron      12.0000000 magnetization       0.0000311
 augmentation part       -0.0850845 magnetization      -0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.38117131
  -exchange      EXHF   =        26.47340653
  -V(xc)+E(xc)   XCENC  =       -66.88634324
  PAW double counting   =      4266.65014943    -4185.84628726
  entropy T*S    EENTRO =        -0.00770534
  eigenvalues    EBANDS =       -35.12634002
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61373796 eV

  energy without entropy =      -10.60603263  energy(sigma->0) =      -10.61116952
  exchange ACFDT corr.  =        -0.00902977  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3788: real time      0.3801
    SETDIJ:  cpu time      0.7721: real time      0.7734
    TRIAL :  cpu time    135.0636: real time    135.5685
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0785: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time    136.2953: real time    136.8031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8940020E-01  (-0.8009379E-01)
 number of electron      12.0000000 magnetization       0.0000338
 augmentation part       -0.0690386 magnetization      -0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.60173894
  -exchange      EXHF   =        26.48503267
  -V(xc)+E(xc)   XCENC  =       -66.87834738
  PAW double counting   =      7818.84848278    -7738.04498365
  entropy T*S    EENTRO =        -0.00699373
  eigenvalues    EBANDS =       -35.01512105
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.70313817 eV

  energy without entropy =      -10.69614444  energy(sigma->0) =      -10.70080692
  exchange ACFDT corr.  =        -0.00823222  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3789: real time      0.3801
    SETDIJ:  cpu time      0.7691: real time      0.7704
    TRIAL :  cpu time    135.0406: real time    135.5443
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0801: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time    136.2709: real time    136.7774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7240309E-01  (-0.6187800E-01)
 number of electron      12.0000000 magnetization       0.0000335
 augmentation part       -0.0548092 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75277442
  -exchange      EXHF   =        26.49175892
  -V(xc)+E(xc)   XCENC  =       -66.87780608
  PAW double counting   =     12994.10716581   -12913.30966698
  entropy T*S    EENTRO =        -0.00629972
  eigenvalues    EBANDS =       -34.93846754
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.77554126 eV

  energy without entropy =      -10.76924154  energy(sigma->0) =      -10.77344135
  exchange ACFDT corr.  =        -0.00750926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3800
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    135.5172: real time    136.0302
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0798: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time    136.7454: real time    137.2611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5515379E-01  (-0.4481616E-01)
 number of electron      12.0000000 magnetization       0.0000313
 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   =      -508.82675140
  -exchange      EXHF   =        26.49389956
  -V(xc)+E(xc)   XCENC  =       -66.88104505
  PAW double counting   =     19944.80606412   -19864.01678386
  entropy T*S    EENTRO =        -0.00563877
  eigenvalues    EBANDS =       -34.91102145
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83069505 eV

  energy without entropy =      -10.82505627  energy(sigma->0) =      -10.82881546
  exchange ACFDT corr.  =        -0.00686960  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3780: real time      0.3792
    SETDIJ:  cpu time      0.7682: real time      0.7696
    TRIAL :  cpu time    135.3926: real time    135.9048
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0800: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time    136.6212: real time    137.1362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3935036E-01  (-0.3034376E-01)
 number of electron      12.0000000 magnetization       0.0000281
 augmentation part       -0.0307119 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.85171213
  -exchange      EXHF   =        26.49384173
  -V(xc)+E(xc)   XCENC  =       -66.88451480
  PAW double counting   =     28684.94028554   -28604.15859275
  entropy T*S    EENTRO =        -0.00502035
  eigenvalues    EBANDS =       -34.91495697
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87004540 eV

  energy without entropy =      -10.86502506  energy(sigma->0) =      -10.86837195
  exchange ACFDT corr.  =        -0.00630396  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3781: real time      0.3794
    SETDIJ:  cpu time      0.7696: real time      0.7710
    TRIAL :  cpu time    134.9563: real time    135.4636
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0806: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    136.1869: real time    136.6971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2620412E-01  (-0.1886615E-01)
 number of electron      12.0000000 magnetization       0.0000251
 augmentation part       -0.0213353 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86877649
  -exchange      EXHF   =        26.49401218
  -V(xc)+E(xc)   XCENC  =       -66.88629227
  PAW double counting   =     38862.61869455   -38781.84274541
  entropy T*S    EENTRO =        -0.00445755
  eigenvalues    EBANDS =       -34.91736449
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89624952 eV

  energy without entropy =      -10.89179197  energy(sigma->0) =      -10.89476367
  exchange ACFDT corr.  =        -0.00580438  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3781: real time      0.3794
    SETDIJ:  cpu time      0.7714: real time      0.7728
    TRIAL :  cpu time    134.9548: real time    135.4616
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0805: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time    136.1872: real time    136.6968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595964E-01  (-0.1058705E-01)
 number of electron      12.0000000 magnetization       0.0000228
 augmentation part       -0.0141344 magnetization      -0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90466597
  -exchange      EXHF   =        26.49520682
  -V(xc)+E(xc)   XCENC  =       -66.88650005
  PAW double counting   =     49576.74344582   -49495.97143377
  entropy T*S    EENTRO =        -0.00395850
  eigenvalues    EBANDS =       -34.89504722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91220917 eV

  energy without entropy =      -10.90825067  energy(sigma->0) =      -10.91088967
  exchange ACFDT corr.  =        -0.00537079  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3800
    SETDIJ:  cpu time      0.7710: real time      0.7723
    TRIAL :  cpu time    135.0458: real time    135.5463
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0804: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time    136.2782: real time    136.7815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8737630E-02  (-0.5345402E-02)
 number of electron      12.0000000 magnetization       0.0000213
 augmentation part       -0.0090127 magnetization      -0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94937398
  -exchange      EXHF   =        26.49678523
  -V(xc)+E(xc)   XCENC  =       -66.88629016
  PAW double counting   =     59659.45145799   -59578.68236124
  entropy T*S    EENTRO =        -0.00352227
  eigenvalues    EBANDS =       -34.85844889
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92094680 eV

  energy without entropy =      -10.91742453  energy(sigma->0) =      -10.91977271
  exchange ACFDT corr.  =        -0.00515181  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3778: real time      0.3791
    SETDIJ:  cpu time      0.7697: real time      0.7713
    TRIAL :  cpu time    134.8575: real time    135.3605
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0767: real time      0.0770
    --------------------------------------------
      LOOP:  cpu time    136.0840: real time    136.5901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285103E-02  (-0.2421278E-02)
 number of electron      12.0000000 magnetization       0.0000203
 augmentation part       -0.0056236 magnetization      -0.0000106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.98079202
  -exchange      EXHF   =        26.49803572
  -V(xc)+E(xc)   XCENC  =       -66.88649481
  PAW double counting   =     68171.89925500   -68091.13260560
  entropy T*S    EENTRO =        -0.00314347
  eigenvalues    EBANDS =       -34.83035068
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92523190 eV

  energy without entropy =      -10.92208843  energy(sigma->0) =      -10.92418408
  exchange ACFDT corr.  =        -0.00480717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3781: real time      0.3793
    SETDIJ:  cpu time      0.7726: real time      0.7740
    TRIAL :  cpu time    134.7840: real time    135.3703
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.0132: real time    136.6025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870755E-02  (-0.9771561E-03)
 number of electron      12.0000000 magnetization       0.0000196
 augmentation part       -0.0035418 magnetization      -0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99337675
  -exchange      EXHF   =        26.49883363
  -V(xc)+E(xc)   XCENC  =       -66.88716631
  PAW double counting   =     74645.60974015   -74564.84551419
  entropy T*S    EENTRO =        -0.00281714
  eigenvalues    EBANDS =       -34.81771847
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92710266 eV

  energy without entropy =      -10.92428551  energy(sigma->0) =      -10.92616361
  exchange ACFDT corr.  =        -0.00451589  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3790: real time      0.3805
    SETDIJ:  cpu time      0.7728: real time      0.7746
    TRIAL :  cpu time    134.6922: real time    135.2296
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    135.9227: real time    136.4636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7272191E-03  (-0.3758075E-03)
 number of electron      12.0000000 magnetization       0.0000190
 augmentation part       -0.0023732 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99678715
  -exchange      EXHF   =        26.49941452
  -V(xc)+E(xc)   XCENC  =       -66.88791772
  PAW double counting   =     79056.74838648   -78975.98594289
  entropy T*S    EENTRO =        -0.00253886
  eigenvalues    EBANDS =       -34.81340871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92782987 eV

  energy without entropy =      -10.92529101  energy(sigma->0) =      -10.92698359
  exchange ACFDT corr.  =        -0.00427112  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3786: real time      0.3798
    SETDIJ:  cpu time      0.7702: real time      0.7715
    TRIAL :  cpu time    134.9578: real time    135.4647
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0765: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.1854: real time    136.6950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2753724E-03  (-0.1670107E-03)
 number of electron      12.0000000 magnetization       0.0000182
 augmentation part       -0.0018040 magnetization      -0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00003969
  -exchange      EXHF   =        26.49998478
  -V(xc)+E(xc)   XCENC  =       -66.88843987
  PAW double counting   =     81709.78851640   -81629.02726956
  entropy T*S    EENTRO =        -0.00230354
  eigenvalues    EBANDS =       -34.80956121
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92810525 eV

  energy without entropy =      -10.92580170  energy(sigma->0) =      -10.92733740
  exchange ACFDT corr.  =        -0.00406724  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3797
    SETDIJ:  cpu time      0.7710: real time      0.7723
    TRIAL :  cpu time    135.0287: real time    135.5214
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0769: real time      0.0772
    --------------------------------------------
      LOOP:  cpu time    136.2571: real time    136.7527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297046E-03  (-0.1014074E-03)
 number of electron      12.0000000 magnetization       0.0000172
 augmentation part       -0.0016017 magnetization      -0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00505960
  -exchange      EXHF   =        26.50057614
  -V(xc)+E(xc)   XCENC  =       -66.88870321
  PAW double counting   =     83070.82328142   -82990.06266597
  entropy T*S    EENTRO =        -0.00210543
  eigenvalues    EBANDS =       -34.80460293
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92823495 eV

  energy without entropy =      -10.92612953  energy(sigma->0) =      -10.92753314
  exchange ACFDT corr.  =        -0.00389850  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3790: real time      0.3802
    SETDIJ:  cpu time      0.7698: real time      0.7713
    TRIAL :  cpu time    134.9716: real time    135.4650
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0771: real time      0.0773
    --------------------------------------------
      LOOP:  cpu time    136.1996: real time    136.6960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8638277E-04  (-0.7455124E-04)
 number of electron      12.0000000 magnetization       0.0000160
 augmentation part       -0.0016015 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00989357
  -exchange      EXHF   =        26.50114324
  -V(xc)+E(xc)   XCENC  =       -66.88881010
  PAW double counting   =     83601.28322058   -83520.52284049
  entropy T*S    EENTRO =        -0.00193902
  eigenvalues    EBANDS =       -34.80027833
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92832133 eV

  energy without entropy =      -10.92638232  energy(sigma->0) =      -10.92767500
  exchange ACFDT corr.  =        -0.00375909  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3795
    SETDIJ:  cpu time      0.7723: real time      0.7736
    TRIAL :  cpu time    134.6385: real time    135.1326
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0770: real time      0.0773
    --------------------------------------------
      LOOP:  cpu time    135.8681: real time    136.3651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6688276E-04  (-0.5557604E-04)
 number of electron      12.0000000 magnetization       0.0000147
 augmentation part       -0.0016949 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01301559
  -exchange      EXHF   =        26.50164266
  -V(xc)+E(xc)   XCENC  =       -66.88886220
  PAW double counting   =     83668.55097054   -83587.79075511
  entropy T*S    EENTRO =        -0.00179962
  eigenvalues    EBANDS =       -34.79767227
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92838822 eV

  energy without entropy =      -10.92658860  energy(sigma->0) =      -10.92778834
  exchange ACFDT corr.  =        -0.00364386  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3799
    SETDIJ:  cpu time      0.7687: real time      0.7701
    TRIAL :  cpu time    135.0986: real time    135.6012
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.3247: real time    136.8302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5085102E-04  (-0.3970410E-04)
 number of electron      12.0000000 magnetization       0.0000134
 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   =      -509.01475513
  -exchange      EXHF   =        26.50205915
  -V(xc)+E(xc)   XCENC  =       -66.88890457
  PAW double counting   =     83519.90524660   -83439.14505963
  entropy T*S    EENTRO =        -0.00168322
  eigenvalues    EBANDS =       -34.79646861
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92843907 eV

  energy without entropy =      -10.92675584  energy(sigma->0) =      -10.92787799
  exchange ACFDT corr.  =        -0.00354869  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3796
    SETDIJ:  cpu time      0.7694: real time      0.7708
    TRIAL :  cpu time    135.1796: real time    135.6902
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0762: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    136.4058: real time    136.9193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3664578E-04  (-0.2716803E-04)
 number of electron      12.0000000 magnetization       0.0000122
 augmentation part       -0.0019412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01602779
  -exchange      EXHF   =        26.50240059
  -V(xc)+E(xc)   XCENC  =       -66.88894463
  PAW double counting   =     83296.15121787   -83215.39108894
  entropy T*S    EENTRO =        -0.00158629
  eigenvalues    EBANDS =       -34.79559233
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92847571 eV

  energy without entropy =      -10.92688942  energy(sigma->0) =      -10.92794695
  exchange ACFDT corr.  =        -0.00347021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3796
    SETDIJ:  cpu time      0.7671: real time      0.7685
    TRIAL :  cpu time    135.0381: real time    135.5420
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.2623: real time    136.7691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2518374E-04  (-0.1788582E-04)
 number of electron      12.0000000 magnetization       0.0000111
 augmentation part       -0.0020441 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01727448
  -exchange      EXHF   =        26.50268158
  -V(xc)+E(xc)   XCENC  =       -66.88897721
  PAW double counting   =     83069.64158104   -82988.88149147
  entropy T*S    EENTRO =        -0.00150570
  eigenvalues    EBANDS =       -34.79467683
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92850090 eV

  energy without entropy =      -10.92699519  energy(sigma->0) =      -10.92799900
  exchange ACFDT corr.  =        -0.00340560  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3795
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    134.7825: real time    135.2910
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.0088: real time    136.5201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671622E-04  (-0.1160579E-04)
 number of electron      12.0000000 magnetization       0.0000100
 augmentation part       -0.0021230 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01840969
  -exchange      EXHF   =        26.50291535
  -V(xc)+E(xc)   XCENC  =       -66.88899825
  PAW double counting   =     82878.10713134   -82797.34700936
  entropy T*S    EENTRO =        -0.00143879
  eigenvalues    EBANDS =       -34.79388406
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92851761 eV

  energy without entropy =      -10.92707882  energy(sigma->0) =      -10.92803802
  exchange ACFDT corr.  =        -0.00335243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3791: real time      0.3803
    SETDIJ:  cpu time      0.7721: real time      0.7735
    TRIAL :  cpu time    134.8290: real time    135.3321
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.0590: real time    136.5649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097861E-04  (-0.7634260E-05)
 number of electron      12.0000000 magnetization       0.0000089
 augmentation part       -0.0021805 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01934168
  -exchange      EXHF   =        26.50311097
  -V(xc)+E(xc)   XCENC  =       -66.88901097
  PAW double counting   =     82733.55240312   -82652.79233302
  entropy T*S    EENTRO =        -0.00138332
  eigenvalues    EBANDS =       -34.79316098
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92852859 eV

  energy without entropy =      -10.92714527  energy(sigma->0) =      -10.92806749
  exchange ACFDT corr.  =        -0.00330867  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3796
    SETDIJ:  cpu time      0.7697: real time      0.7712
    TRIAL :  cpu time    135.1300: real time    135.6186
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    134.8312: real time    135.3132
    CHARGE:  cpu time      0.0760: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time    271.1875: real time    272.1611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7294656E-05  (-0.5175751E-05)
 number of electron      12.0000000 magnetization       0.0000079
 augmentation part       -0.0022202 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.02009062
  -exchange      EXHF   =        26.50340938
  -V(xc)+E(xc)   XCENC  =       -66.88902113
  PAW double counting   =     82632.72489459   -82551.96483678
  entropy T*S    EENTRO =        -0.00133738
  eigenvalues    EBANDS =       -34.79261547
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92853589 eV

  energy without entropy =      -10.92719851  energy(sigma->0) =      -10.92809009
  exchange ACFDT corr.  =        -0.00327267  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.1123


 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:         2.6621525101

 spin component 1

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

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3424      1.02198
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3424      1.02198
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3424      1.02198
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3839      1.00000
      2      -9.0501      1.00000
      3      -6.9983      1.00000
      4      -4.1856      1.00000
      5      -0.8991      1.00000
      6       3.0420     -0.01166
      7       5.3633     -0.00000
      8       7.2841     -0.00000
      9       7.4734     -0.00000
     10       8.5826      0.00000
     11       9.4434      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       8.3988      0.00000
     12       9.0716      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       7.6282     -0.00000
     11       8.3984      0.00000
     12       9.8004      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
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      8       5.8323     -0.00000
      9       6.4814     -0.00000
     10       7.6284     -0.00000
     11       8.3987      0.00000
     12       9.2300      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       7.9135     -0.00000
     12      10.0988      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      10.1187      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      10.1509      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
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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    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
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      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
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      7       5.1643     -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
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      7       5.1643     -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      0.02637
      7       5.1643     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1953      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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      9       7.7155     -0.00000
     10       7.9515     -0.00000
     11       8.3264      0.00000
     12       9.1785      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       7.9515     -0.00000
     11       8.3374      0.00000
     12       9.1722      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       7.9515     -0.00000
     11       8.3263      0.00000
     12       9.1786      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       7.9515     -0.00000
     11       8.3264      0.00000
     12       9.1785      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       7.9515     -0.00000
     11       8.3263      0.00000
     12       9.1786      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
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      5      -0.1612      1.00000
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     10       7.9515     -0.00000
     11       8.3264      0.00000
     12       9.1785      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
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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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     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
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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    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
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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       8.2920      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
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     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2920      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
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      8       3.4007     -0.00000
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     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2920      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
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      8       3.4007     -0.00000
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     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2920      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       8.2920      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       8.2920      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
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      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
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      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      0.65281
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    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      0.65274
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65279
      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      0.65275
      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    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       6.8720     -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      0.81564
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8747     -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       6.8799     -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:         2.6621525101

 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       7.9137     -0.00000
     12       9.9526      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       7.9135     -0.00000
     12      10.0975      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      10.0044      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       5.1643     -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       5.1643     -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       5.1643     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1928      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       7.9505     -0.00000
     11       8.2712      0.00000
     12       9.1141      0.00000

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

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

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

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

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

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

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

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

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

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

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2914      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      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       8.2914      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2914      0.00000

 k-point    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       8.2913      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       8.2914      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      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       8.2914      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      0.65273
      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    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       6.8739     -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      0.81564
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8717     -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       6.8718     -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
117.514 -62.746   0.000  -0.298  -0.000  -0.000   0.010   0.000
-62.746  33.503  -0.000   0.148   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.092  -0.000   0.000  -0.325   0.000  -0.000
 -0.298   0.148  -0.000   1.649   0.000   0.000  -0.254  -0.000
 -0.000   0.000   0.000   0.000   2.092  -0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000  -0.000   0.050  -0.000   0.000
  0.010  -0.004   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.325   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002   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      0.0007: real time      0.0008
    FORHF :  cpu time     98.5739: real time     98.9403
    FORNL :  cpu time      0.0454: real time      0.0455
    FORCOR:  cpu time      1.1454: real time      1.1481
    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
 -----------------------------------------------------------------------------------------------
   0.803E-06 0.154E-04 0.156E+03   0.418E-13 0.242E-13 -.155E+03   -.659E-08 -.178E-04 -.944E+00
   0.103E-04 0.138E-04 0.515E+02   -.128E-12 -.808E-13 -.519E+02   -.101E-04 -.130E-04 0.434E+00
   0.769E-05 -.130E-04 -.515E+02   0.130E-12 0.805E-13 0.519E+02   -.683E-05 0.119E-04 -.434E+00
   -.118E-05 -.171E-04 -.156E+03   -.397E-13 -.246E-13 0.155E+03   0.333E-05 0.203E-04 0.944E+00
 -----------------------------------------------------------------------------------------------
   0.186E-04 -.813E-06 0.290E-04   0.416E-14 -.674E-15 -.284E-13   -.136E-04 0.146E-05 -.125E-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      0.026729
      0.00000      0.00000      6.99932         0.000001      0.000003      0.034720
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000001      0.000029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92853589 eV

  energy  without entropy=      -10.92719851  energy(sigma->0) =      -10.92809009
 


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


    POTLOK:  cpu time      1.1504: real time      1.1532


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




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


    WAVPRE:  cpu time      0.6734: real time      0.7828
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0297
    POTLOK:  cpu time      1.1510: real time      1.1536
    EDDIAG:  cpu time    135.4179: real time    135.9311
    CHARGE:  cpu time      0.0763: real time      0.0765
 writing wavefunctions
     LOOP+:  cpu time   3782.9514: real time   3797.2393


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


    POTLOK:  cpu time      0.3777: real time      0.3790
    SETDIJ:  cpu time      0.7700: real time      0.7714
    TRIAL :  cpu time    135.2609: real time    135.7634
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0768: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    136.4910: real time    137.1604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2955964E-04  (-0.4685570E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0022533 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543623
  -Hartree energ DENC   =      -508.80660703
  -exchange      EXHF   =        26.50264619
  -V(xc)+E(xc)   XCENC  =       -66.88951521
  PAW double counting   =     82591.98101507   -82511.22097503
  entropy T*S    EENTRO =        -0.00109062
  eigenvalues    EBANDS =       -34.67888985
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92855815 eV

  energy without entropy =      -10.92746753  energy(sigma->0) =      -10.92819461
  exchange ACFDT corr.  =        -0.00307156  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3796
    SETDIJ:  cpu time      0.7720: real time      0.7734
    TRIAL :  cpu time    135.3192: real time    135.8284
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.5482: real time    137.0604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3425010E-04  (-0.2992217E-04)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0022511 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543623
  -Hartree energ DENC   =      -508.72272356
  -exchange      EXHF   =        26.50212309
  -V(xc)+E(xc)   XCENC  =       -66.88970748
  PAW double counting   =     82597.22032684   -82516.46025762
  entropy T*S    EENTRO =        -0.00108211
  eigenvalues    EBANDS =       -34.76213243
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92859240 eV

  energy without entropy =      -10.92751029  energy(sigma->0) =      -10.92823170
  exchange ACFDT corr.  =        -0.00306075  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3788: real time      0.3801
    SETDIJ:  cpu time      0.7695: real time      0.7708
    TRIAL :  cpu time    135.3301: real time    135.8344
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0768: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    136.5575: real time    137.0646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2131265E-04  (-0.1895402E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0022501 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543623
  -Hartree energ DENC   =      -508.66672221
  -exchange      EXHF   =        26.50169806
  -V(xc)+E(xc)   XCENC  =       -66.88986754
  PAW double counting   =     82606.27363744   -82525.51355362
  entropy T*S    EENTRO =        -0.00107986
  eigenvalues    EBANDS =       -34.81759313
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92861371 eV

  energy without entropy =      -10.92753386  energy(sigma->0) =      -10.92825376
  exchange ACFDT corr.  =        -0.00305307  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3795
    SETDIJ:  cpu time      0.7698: real time      0.7712
    TRIAL :  cpu time    135.4836: real time    135.9914
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.7105: real time    137.2212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433236E-04  (-0.1100823E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0022496 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543623
  -Hartree energ DENC   =      -508.67279664
  -exchange      EXHF   =        26.50160715
  -V(xc)+E(xc)   XCENC  =       -66.88990898
  PAW double counting   =     82615.81468077   -82535.05462108
  entropy T*S    EENTRO =        -0.00107968
  eigenvalues    EBANDS =       -34.81137881
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92862805 eV

  energy without entropy =      -10.92754836  energy(sigma->0) =      -10.92826815
  exchange ACFDT corr.  =        -0.00305227  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3795
    SETDIJ:  cpu time      0.7724: real time      0.7738
    TRIAL :  cpu time    135.2599: real time    135.7601
    CORREC:  cpu time      0.0018: real time      0.0019
    EDDIAG:  cpu time    134.8810: real time    135.3820
    CHARGE:  cpu time      0.0763: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    271.3702: real time    272.3743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7911768E-05  (-0.4871427E-05)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0022484 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.27543623
  -Hartree energ DENC   =      -508.70316418
  -exchange      EXHF   =        26.50182618
  -V(xc)+E(xc)   XCENC  =       -66.88987933
  PAW double counting   =     82624.74825227   -82543.98821931
  entropy T*S    EENTRO =        -0.00107752
  eigenvalues    EBANDS =       -34.78112950
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92863596 eV

  energy without entropy =      -10.92755844  energy(sigma->0) =      -10.92827679
  exchange ACFDT corr.  =        -0.00305381  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0130


 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:         2.6633760076

 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     -10.3809      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       8.3965      0.00000
     12       8.8592      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       8.3967      0.00000
     12       9.4023      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       8.9380      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      10.0869      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      10.1100      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       1.9768      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      10.1478      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      0.02312
      7       5.1621     -0.00000
      8       7.1361     -0.00000
      9       7.3191     -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       7.3191     -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       7.3191     -0.00000
     10      10.4150      0.00000
     11      10.4339      0.00000
     12      11.1940      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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       8.3064      0.00000
     12       9.1742      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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       8.3130      0.00000
     12       9.1685      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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       8.3063      0.00000
     12       9.1743      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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       8.3064      0.00000
     12       9.1742      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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       8.3064      0.00000
     12       9.1743      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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       8.3064      0.00000
     12       9.1742      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       8.2915      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       8.2915      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       8.2915      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       8.2915      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       8.2915      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       8.2915      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
      7       5.0741     -0.00000
      8       5.6313     -0.00000
      9       6.3695     -0.00000
     10       6.5510     -0.00000
     11       7.1396     -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       7.1396     -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       7.1396     -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      0.65345
      7       3.2017     -0.00047
      8       4.2232     -0.00000
      9       4.7850     -0.00000
     10       5.5631     -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      0.65344
      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    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       2.6259      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    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       2.5790      0.82173
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8707     -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       6.8731     -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       6.8777     -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:         2.6633760076

 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       9.9263      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      10.0855      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       9.9816      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       7.3191     -0.00000
     10      10.4150      0.00000
     11      10.4340      0.00000
     12      11.1859      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       7.3191     -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       7.3191     -0.00000
     10      10.4150      0.00000
     11      10.4339      0.00000
     12      11.1917      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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      -8.3037      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      -8.3037      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    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6361      1.00000
      2      -8.3037      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      -8.3037      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       9.1134      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       8.2910      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       8.2910      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       8.2910      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       8.2909      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       8.2910      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       8.2910      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      0.96659
      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    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       7.1396     -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       7.1396     -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       7.1396     -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      0.65346
      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    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      0.65344
      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    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      0.82174
      9       3.9962     -0.00000
     10       4.7239     -0.00000
     11       4.9248     -0.00000
     12       6.8723     -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       6.8704     -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       6.8705     -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  -0.324
 -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  -0.324  -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      0.0007: real time      0.0007
    FORHF :  cpu time     98.6182: real time     98.9735
    FORNL :  cpu time      0.0455: real time      0.0457
    FORCOR:  cpu time      1.1459: real time      1.1484
    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
 -----------------------------------------------------------------------------------------------
   0.262E-05 0.489E-05 0.156E+03   0.422E-13 0.245E-13 -.155E+03   -.281E-05 -.544E-05 -.941E+00
   0.106E-05 0.210E-05 0.514E+02   -.135E-12 -.774E-13 -.519E+02   -.357E-06 -.113E-05 0.445E+00
   0.345E-05 0.147E-05 -.514E+02   0.142E-12 0.847E-13 0.519E+02   -.373E-05 -.283E-05 -.448E+00
   0.542E-05 -.199E-05 -.156E+03   -.453E-13 -.324E-13 0.155E+03   -.551E-05 0.246E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   0.126E-04 0.651E-05 0.905E-02   0.416E-14 -.674E-15 0.568E-13   -.124E-04 -.694E-05 -.115E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -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      0.018376
      0.00000      0.00000      7.00099        -0.000001     -0.000000      0.028854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.003476


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92863596 eV

  energy  without entropy=      -10.92755844  energy(sigma->0) =      -10.92827679
 
 d Force = 0.8232378E-04[ 0.720E-04, 0.926E-04]  d Energy = 0.1000719E-03-0.177E-04
 d Force = 0.3263734E+00[ 0.326E+00, 0.326E+00]  d Ewald  = 0.3263734E+00-0.103E-08


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


    POTLOK:  cpu time      1.1499: real time      1.1525


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


 Steepest descent step on ions:
 trial-energy change:   -0.000100  1 .order   -0.000082   -0.000093   -0.000072
  (g-gl).g = 0.926E-04      g.g   = 0.926E-04  gl.gl    = 0.000E+00
 g(Force)  = 0.926E-04   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.49672) maximal distance =0.00669991
 next E    =   -10.928744   (d E  =  -0.00021)


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


    WAVPRE:  cpu time      0.0031: real time      0.0635
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0297
    POTLOK:  cpu time      1.1525: real time      1.1550
    EDDIAG:  cpu time    135.6763: real time    136.1828
    CHARGE:  cpu time      0.0763: real time      0.0766
 writing wavefunctions
     LOOP+:  cpu time   1056.0249: real time   1060.2045


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


    POTLOK:  cpu time      0.3768: real time      0.3781
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    135.2160: real time    135.7177
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0763: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.4429: real time    136.9481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4689515E-03  (-0.4015266E-03)
 number of electron      12.0000000 magnetization      -0.0000027
 augmentation part       -0.0023106 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.96449783
  -exchange      EXHF   =        26.49766742
  -V(xc)+E(xc)   XCENC  =       -66.89130061
  PAW double counting   =     82605.71334991   -82524.95300903
  entropy T*S    EENTRO =        -0.00088017
  eigenvalues    EBANDS =       -34.53594149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92815910 eV

  energy without entropy =      -10.92727893  energy(sigma->0) =      -10.92786571
  exchange ACFDT corr.  =        -0.00286795  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3786: real time      0.3799
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    134.9542: real time    135.4606
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0762: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    136.1791: real time    136.6883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2813700E-03  (-0.2575486E-03)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0023059 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.78588609
  -exchange      EXHF   =        26.49640304
  -V(xc)+E(xc)   XCENC  =       -66.89172637
  PAW double counting   =     82609.58426835   -82528.82389089
  entropy T*S    EENTRO =        -0.00087554
  eigenvalues    EBANDS =       -34.71319164
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92844047 eV

  energy without entropy =      -10.92756493  energy(sigma->0) =      -10.92814862
  exchange ACFDT corr.  =        -0.00285490  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3785: real time      0.3798
    SETDIJ:  cpu time      0.7706: real time      0.7719
    TRIAL :  cpu time    134.9118: real time    135.4144
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.1395: real time    136.6449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1912380E-03  (-0.1720716E-03)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part       -0.0023041 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.66442231
  -exchange      EXHF   =        26.49530640
  -V(xc)+E(xc)   XCENC  =       -66.89208428
  PAW double counting   =     82616.99661382   -82536.23620112
  entropy T*S    EENTRO =        -0.00088019
  eigenvalues    EBANDS =       -34.83343197
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92863170 eV

  energy without entropy =      -10.92775152  energy(sigma->0) =      -10.92833831
  exchange ACFDT corr.  =        -0.00284813  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3786: real time      0.3799
    SETDIJ:  cpu time      0.7713: real time      0.7726
    TRIAL :  cpu time    134.7745: real time    135.2662
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.0030: real time    136.4976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219875E-03  (-0.8458159E-04)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0023031 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.67677470
  -exchange      EXHF   =        26.49497806
  -V(xc)+E(xc)   XCENC  =       -66.89218129
  PAW double counting   =     82626.53768822   -82545.77728901
  entropy T*S    EENTRO =        -0.00088746
  eigenvalues    EBANDS =       -34.82075807
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92875369 eV

  energy without entropy =      -10.92786623  energy(sigma->0) =      -10.92845787
  exchange ACFDT corr.  =        -0.00285211  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3788: real time      0.3800
    SETDIJ:  cpu time      0.7717: real time      0.7730
    TRIAL :  cpu time    134.9915: real time    135.4910
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.2205: real time    136.7228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6148940E-04  (-0.4265892E-04)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0023011 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.74365062
  -exchange      EXHF   =        26.49514564
  -V(xc)+E(xc)   XCENC  =       -66.89211148
  PAW double counting   =     82637.99557285   -82557.23523104
  entropy T*S    EENTRO =        -0.00089106
  eigenvalues    EBANDS =       -34.75411635
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92881518 eV

  energy without entropy =      -10.92792412  energy(sigma->0) =      -10.92851816
  exchange ACFDT corr.  =        -0.00285949  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3801: real time      0.3814
    SETDIJ:  cpu time      0.7708: real time      0.7722
    TRIAL :  cpu time    135.0496: real time    135.5531
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.2791: real time    136.7856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2887495E-04  (-0.1936529E-04)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0022976 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.78148869
  -exchange      EXHF   =        26.49536221
  -V(xc)+E(xc)   XCENC  =       -66.89202874
  PAW double counting   =     82650.25759651   -82569.49730620
  entropy T*S    EENTRO =        -0.00089079
  eigenvalues    EBANDS =       -34.71655137
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92884406 eV

  energy without entropy =      -10.92795327  energy(sigma->0) =      -10.92854713
  exchange ACFDT corr.  =        -0.00286297  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3797
    SETDIJ:  cpu time      0.7686: real time      0.7699
    TRIAL :  cpu time    135.2265: real time    135.7257
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.4522: real time    136.9542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482588E-04  (-0.1281579E-04)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0022929 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.77488565
  -exchange      EXHF   =        26.49542475
  -V(xc)+E(xc)   XCENC  =       -66.89200377
  PAW double counting   =     82662.67625877   -82581.91596379
  entropy T*S    EENTRO =        -0.00089006
  eigenvalues    EBANDS =       -34.72326171
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92885888 eV

  energy without entropy =      -10.92796883  energy(sigma->0) =      -10.92856220
  exchange ACFDT corr.  =        -0.00286193  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3799
    SETDIJ:  cpu time      0.7698: real time      0.7713
    TRIAL :  cpu time    135.0768: real time    135.5653
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.2753: real time    135.7802
    CHARGE:  cpu time      0.0762: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    271.5791: real time    272.5755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9300764E-05  (-0.6683867E-05)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0022880 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.29703014
  -Hartree energ DENC   =      -507.75399515
  -exchange      EXHF   =        26.49534761
  -V(xc)+E(xc)   XCENC  =       -66.89201706
  PAW double counting   =     82674.86807931   -82594.10780292
  entropy T*S    EENTRO =        -0.00089109
  eigenvalues    EBANDS =       -34.74408962
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92886818 eV

  energy without entropy =      -10.92797710  energy(sigma->0) =      -10.92857115
  exchange ACFDT corr.  =        -0.00285994  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0700


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3740       2 -70.4159       3 -70.4152       4 -70.3786
 
 
 
 E-fermi :   2.6645     XC(G=0):  -4.7752     alpha+bet : -8.1680

 Fermi energy:         2.6645342097

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3652      1.00000
      2     -10.0416      1.00000
      3      -7.9938      1.00000
      4      -5.2073      1.00000
      5      -1.8944      1.00000
      6       2.0886      1.00018
      7       4.5330     -0.00000
      8       6.5274     -0.00000
      9       6.7320     -0.00000
     10      10.8522      0.00000
     11      10.8654      0.00000
     12      15.5490      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1171      1.00000
      2      -9.7933      1.00000
      3      -7.7437      1.00000
      4      -4.9524      1.00000
      5      -1.6445      1.00000
      6       2.3337      1.02081
      7       4.7439     -0.00000
      8       6.7334     -0.00000
      9       6.9325     -0.00000
     10      10.9903      0.00000
     11      11.0363      0.00000
     12      12.3263      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1171      1.00000
      2      -9.7933      1.00000
      3      -7.7437      1.00000
      4      -4.9524      1.00000
      5      -1.6445      1.00000
      6       2.3337      1.02081
      7       4.7439     -0.00000
      8       6.7334     -0.00000
      9       6.9325     -0.00000
     10      10.9903      0.00000
     11      11.0363      0.00000
     12      12.3263      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1171      1.00000
      2      -9.7933      1.00000
      3      -7.7437      1.00000
      4      -4.9524      1.00000
      5      -1.6445      1.00000
      6       2.3337      1.02081
      7       4.7439     -0.00000
      8       6.7334     -0.00000
      9       6.9325     -0.00000
     10      10.9903      0.00000
     11      11.0363      0.00000
     12      12.3263      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3728      1.00000
      2      -9.0479      1.00000
      3      -6.9930      1.00000
      4      -4.1903      1.00000
      5      -0.8991      1.00000
      6       3.0338     -0.01256
      7       5.3576     -0.00000
      8       7.2821     -0.00000
      9       7.4682     -0.00000
     10       8.5910      0.00000
     11       9.4455      0.00000
     12      11.1656      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3728      1.00000
      2      -9.0479      1.00000
      3      -6.9930      1.00000
      4      -4.1903      1.00000
      5      -0.8991      1.00000
      6       3.0338     -0.01256
      7       5.3576     -0.00000
      8       7.2821     -0.00000
      9       7.4682     -0.00000
     10       8.5910      0.00000
     11       9.4455      0.00000
     12      11.1656      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3728      1.00000
      2      -9.0479      1.00000
      3      -6.9930      1.00000
      4      -4.1903      1.00000
      5      -0.8991      1.00000
      6       3.0338     -0.01256
      7       5.3576     -0.00000
      8       7.2821     -0.00000
      9       7.4682     -0.00000
     10       8.5910      0.00000
     11       9.4455      0.00000
     12      11.1656      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1306      1.00000
      2      -7.8038      1.00000
      3      -5.7402      1.00000
      4      -2.9281      1.00000
      5       0.3190      1.00000
      6       3.8671     -0.00000
      7       4.7898     -0.00000
      8       5.8335     -0.00000
      9       6.4762     -0.00000
     10       7.6333     -0.00000
     11       8.3938      0.00000
     12       8.7092      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1306      1.00000
      2      -7.8038      1.00000
      3      -5.7402      1.00000
      4      -2.9281      1.00000
      5       0.3190      1.00000
      6       3.8671     -0.00000
      7       4.7898     -0.00000
      8       5.8335     -0.00000
      9       6.4762     -0.00000
     10       7.6333     -0.00000
     11       8.3942      0.00000
     12       8.8126      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1306      1.00000
      2      -7.8038      1.00000
      3      -5.7402      1.00000
      4      -2.9281      1.00000
      5       0.3190      1.00000
      6       3.8671     -0.00000
      7       4.7898     -0.00000
      8       5.8335     -0.00000
      9       6.4762     -0.00000
     10       7.6333     -0.00000
     11       8.3939      0.00000
     12       8.7245      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3860      1.00000
      2      -6.0575      1.00000
      3      -3.9864      1.00000
      4      -1.2214      1.00000
      5       0.7738      1.00000
      6       1.9786      1.00001
      7       2.5374      0.93434
      8       4.2699     -0.00000
      9       5.8018     -0.00000
     10       6.8550     -0.00000
     11       7.9086     -0.00000
     12      10.0666      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3860      1.00000
      2      -6.0575      1.00000
      3      -3.9864      1.00000
      4      -1.2214      1.00000
      5       0.7738      1.00000
      6       1.9786      1.00001
      7       2.5374      0.93434
      8       4.2699     -0.00000
      9       5.8018     -0.00000
     10       6.8550     -0.00000
     11       7.9086     -0.00000
     12      10.0953      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3860      1.00000
      2      -6.0575      1.00000
      3      -3.9864      1.00000
      4      -1.2214      1.00000
      5       0.7738      1.00000
      6       1.9786      1.00001
      7       2.5374      0.93435
      8       4.2699     -0.00000
      9       5.8018     -0.00000
     10       6.8550     -0.00000
     11       7.9086     -0.00000
     12      10.1438      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1331      1.00000
      2      -3.8136      1.00000
      3      -2.3887      1.00000
      4      -1.8443      1.00000
      5      -1.0076      1.00000
      6       0.9251      1.00000
      7       1.5277      1.00000
      8       3.8968     -0.00000
      9       4.2888     -0.00000
     10       6.7669     -0.00000
     11       7.7021     -0.00000
     12       9.7949      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1331      1.00000
      2      -3.8136      1.00000
      3      -2.3887      1.00000
      4      -1.8443      1.00000
      5      -1.0076      1.00000
      6       0.9251      1.00000
      7       1.5277      1.00000
      8       3.8968     -0.00000
      9       4.2888     -0.00000
     10       6.7669     -0.00000
     11       7.7021     -0.00000
     12       9.7949      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1331      1.00000
      2      -3.8136      1.00000
      3      -2.3887      1.00000
      4      -1.8443      1.00000
      5      -1.0076      1.00000
      6       0.9251      1.00000
      7       1.5277      1.00000
      8       3.8968     -0.00000
      9       4.2888     -0.00000
     10       6.7669     -0.00000
     11       7.7021     -0.00000
     12       9.7949      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.2965      1.00000
      3      -7.2433      1.00000
      4      -4.4440      1.00000
      5      -1.1467      1.00000
      6       2.8068      0.03480
      7       5.1585     -0.00000
      8       7.1344     -0.00000
      9       7.3143     -0.00000
     10      10.4225      0.00000
     11      10.4408      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.2965      1.00000
      3      -7.2433      1.00000
      4      -4.4440      1.00000
      5      -1.1467      1.00000
      6       2.8068      0.03480
      7       5.1585     -0.00000
      8       7.1344     -0.00000
      9       7.3143     -0.00000
     10      10.4228      0.00000
     11      10.4404      0.00000
     12      11.2731      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.2965      1.00000
      3      -7.2433      1.00000
      4      -4.4440      1.00000
      5      -1.1467      1.00000
      6       2.8068      0.03480
      7       5.1585     -0.00000
      8       7.1344     -0.00000
      9       7.3143     -0.00000
     10      10.4225      0.00000
     11      10.4408      0.00000
     12      11.1909      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
      2      -8.3019      1.00000
      3      -6.2418      1.00000
      4      -3.4316      1.00000
      5      -0.1611      1.00000
      6       3.6780     -0.00000
      7       5.8607     -0.00000
      8       6.6858     -0.00000
      9       7.7150     -0.00000
     10       7.9490     -0.00000
     11       8.2821      0.00000
     12       9.1670      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
      2      -8.3019      1.00000
      3      -6.2418      1.00000
      4      -3.4316      1.00000
      5      -0.1611      1.00000
      6       3.6780     -0.00000
      7       5.8607     -0.00000
      8       6.6858     -0.00000
      9       7.7150     -0.00000
     10       7.9490     -0.00000
     11       8.2845      0.00000
     12       9.1622      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
      2      -8.3019      1.00000
      3      -6.2418      1.00000
      4      -3.4316      1.00000
      5      -0.1611      1.00000
      6       3.6780     -0.00000
      7       5.8607     -0.00000
      8       6.6858     -0.00000
      9       7.7150     -0.00000
     10       7.9490     -0.00000
     11       8.2821      0.00000
     12       9.1670      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
      2      -8.3019      1.00000
      3      -6.2418      1.00000
      4      -3.4316      1.00000
      5      -0.1611      1.00000
      6       3.6780     -0.00000
      7       5.8607     -0.00000
      8       6.6858     -0.00000
      9       7.7150     -0.00000
     10       7.9490     -0.00000
     11       8.2821      0.00000
     12       9.1669      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
      2      -8.3019      1.00000
      3      -6.2418      1.00000
      4      -3.4316      1.00000
      5      -0.1611      1.00000
      6       3.6780     -0.00000
      7       5.8607     -0.00000
      8       6.6858     -0.00000
      9       7.7150     -0.00000
     10       7.9490     -0.00000
     11       8.2821      0.00000
     12       9.1670      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
      2      -8.3019      1.00000
      3      -6.2418      1.00000
      4      -3.4316      1.00000
      5      -0.1611      1.00000
      6       3.6780     -0.00000
      7       5.8607     -0.00000
      8       6.6858     -0.00000
      9       7.7150     -0.00000
     10       7.9490     -0.00000
     11       8.2821      0.00000
     12       9.1670      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
      2      -6.8071      1.00000
      3      -4.7382      1.00000
      4      -1.9327      1.00000
      5       1.2203      1.00000
      6       2.8644     -0.02557
      7       4.1308     -0.00000
      8       5.2226     -0.00000
      9       6.0466     -0.00000
     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
      2      -6.8071      1.00000
      3      -4.7382      1.00000
      4      -1.9327      1.00000
      5       1.2203      1.00000
      6       2.8644     -0.02557
      7       4.1308     -0.00000
      8       5.2226     -0.00000
      9       6.0466     -0.00000
     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
      2      -6.8071      1.00000
      3      -4.7382      1.00000
      4      -1.9327      1.00000
      5       1.2203      1.00000
      6       2.8644     -0.02557
      7       4.1308     -0.00000
      8       5.2226     -0.00000
      9       6.0466     -0.00000
     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
      2      -6.8071      1.00000
      3      -4.7382      1.00000
      4      -1.9327      1.00000
      5       1.2203      1.00000
      6       2.8644     -0.02556
      7       4.1308     -0.00000
      8       5.2226     -0.00000
      9       6.0466     -0.00000
     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
      2      -6.8071      1.00000
      3      -4.7382      1.00000
      4      -1.9327      1.00000
      5       1.2203      1.00000
      6       2.8644     -0.02557
      7       4.1308     -0.00000
      8       5.2226     -0.00000
      9       6.0466     -0.00000
     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
      2      -6.8071      1.00000
      3      -4.7382      1.00000
      4      -1.9327      1.00000
      5       1.2203      1.00000
      6       2.8644     -0.02557
      7       4.1308     -0.00000
      8       5.2226     -0.00000
      9       6.0466     -0.00000
     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
      6       1.0041      1.00000
      7       2.8285      0.00477
      8       3.4016     -0.00000
      9       5.4075     -0.00000
     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2908      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
      6       1.0041      1.00000
      7       2.8285      0.00477
      8       3.4016     -0.00000
      9       5.4075     -0.00000
     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2908      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
      6       1.0041      1.00000
      7       2.8285      0.00477
      8       3.4016     -0.00000
      9       5.4075     -0.00000
     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2908      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
      6       1.0041      1.00000
      7       2.8285      0.00477
      8       3.4016     -0.00000
      9       5.4075     -0.00000
     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2908      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
      6       1.0041      1.00000
      7       2.8285      0.00477
      8       3.4016     -0.00000
      9       5.4075     -0.00000
     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2908      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
      6       1.0041      1.00000
      7       2.8285      0.00477
      8       3.4016     -0.00000
      9       5.4075     -0.00000
     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2908      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6636      1.00000
      2      -3.6004      1.00000
      3      -2.3901      1.00000
      4      -2.3008      1.00000
      5      -0.5780      1.00000
      6       0.2672      1.00000
      7       2.5153      0.97427
      8       2.9040     -0.03538
      9       5.3687     -0.00000
     10       5.8681     -0.00000
     11       6.9643     -0.00000
     12       8.1049     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6636      1.00000
      2      -3.6004      1.00000
      3      -2.3901      1.00000
      4      -2.3008      1.00000
      5      -0.5780      1.00000
      6       0.2672      1.00000
      7       2.5153      0.97427
      8       2.9040     -0.03538
      9       5.3687     -0.00000
     10       5.8681     -0.00000
     11       6.9643     -0.00000
     12       8.1049     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6636      1.00000
      2      -3.6004      1.00000
      3      -2.3901      1.00000
      4      -2.3008      1.00000
      5      -0.5780      1.00000
      6       0.2672      1.00000
      7       2.5153      0.97427
      8       2.9040     -0.03538
      9       5.3687     -0.00000
     10       5.8681     -0.00000
     11       6.9643     -0.00000
     12       8.1049     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3846      1.00000
      2      -7.0571      1.00000
      3      -4.9897      1.00000
      4      -2.1785      1.00000
      5       1.0355      1.00000
      6       4.3993     -0.00000
      7       5.0812     -0.00000
      8       5.6343     -0.00000
      9       6.3714     -0.00000
     10       6.5511     -0.00000
     11       7.1372     -0.00000
     12       8.0015     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3846      1.00000
      2      -7.0571      1.00000
      3      -4.9897      1.00000
      4      -2.1785      1.00000
      5       1.0355      1.00000
      6       4.3993     -0.00000
      7       5.0812     -0.00000
      8       5.6343     -0.00000
      9       6.3714     -0.00000
     10       6.5511     -0.00000
     11       7.1372     -0.00000
     12       8.0015     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3846      1.00000
      2      -7.0571      1.00000
      3      -4.9897      1.00000
      4      -2.1785      1.00000
      5       1.0355      1.00000
      6       4.3993     -0.00000
      7       5.0812     -0.00000
      8       5.6343     -0.00000
      9       6.3714     -0.00000
     10       6.5511     -0.00000
     11       7.1372     -0.00000
     12       8.0015     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64949
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64948
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64948
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64949
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64948
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64949
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6385      1.00000
      2      -3.3205      1.00000
      3      -1.2879      1.00000
      4       0.6564      1.00000
      5       0.7314      1.00000
      6       1.3287      1.00000
      7       2.1356      1.00059
      8       2.5794      0.82520
      9       3.9996     -0.00000
     10       4.7257     -0.00000
     11       4.9264     -0.00000
     12       6.8675     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6385      1.00000
      2      -3.3205      1.00000
      3      -1.2879      1.00000
      4       0.6564      1.00000
      5       0.7314      1.00000
      6       1.3287      1.00000
      7       2.1356      1.00059
      8       2.5794      0.82520
      9       3.9996     -0.00000
     10       4.7257     -0.00000
     11       4.9264     -0.00000
     12       6.8694     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6385      1.00000
      2      -3.3205      1.00000
      3      -1.2879      1.00000
      4       0.6564      1.00000
      5       0.7314      1.00000
      6       1.3287      1.00000
      7       2.1356      1.00059
      8       2.5794      0.82521
      9       3.9996     -0.00000
     10       4.7257     -0.00000
     11       4.9264     -0.00000
     12       6.8729     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1816      1.00000
      2      -2.1054      1.00000
      3      -0.9093      1.00000
      4      -0.8658      1.00000
      5       0.5398      1.00000
      6       0.7405      1.00000
      7       1.6245      1.00000
      8       1.8414      1.00000
      9       3.9892     -0.00000
     10       4.3244     -0.00000
     11       4.7139     -0.00000
     12       6.7829     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1816      1.00000
      2      -2.1054      1.00000
      3      -0.9093      1.00000
      4      -0.8658      1.00000
      5       0.5398      1.00000
      6       0.7405      1.00000
      7       1.6245      1.00000
      8       1.8414      1.00000
      9       3.9892     -0.00000
     10       4.3244     -0.00000
     11       4.7139     -0.00000
     12       6.7829     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1816      1.00000
      2      -2.1054      1.00000
      3      -0.9093      1.00000
      4      -0.8658      1.00000
      5       0.5398      1.00000
      6       0.7405      1.00000
      7       1.6245      1.00000
      8       1.8414      1.00000
      9       3.9892     -0.00000
     10       4.3244     -0.00000
     11       4.7139     -0.00000
     12       6.7829     -0.00000
 Fermi energy:         2.6645342097

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3652      1.00000
      2     -10.0416      1.00000
      3      -7.9938      1.00000
      4      -5.2073      1.00000
      5      -1.8944      1.00000
      6       2.0886      1.00018
      7       4.5330     -0.00000
      8       6.5274     -0.00000
      9       6.7320     -0.00000
     10      10.8522      0.00000
     11      10.8654      0.00000
     12      15.5491      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1171      1.00000
      2      -9.7933      1.00000
      3      -7.7437      1.00000
      4      -4.9524      1.00000
      5      -1.6445      1.00000
      6       2.3337      1.02081
      7       4.7439     -0.00000
      8       6.7334     -0.00000
      9       6.9325     -0.00000
     10      10.9903      0.00000
     11      11.0363      0.00000
     12      12.3263      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1171      1.00000
      2      -9.7933      1.00000
      3      -7.7437      1.00000
      4      -4.9524      1.00000
      5      -1.6445      1.00000
      6       2.3337      1.02081
      7       4.7439     -0.00000
      8       6.7334     -0.00000
      9       6.9325     -0.00000
     10      10.9903      0.00000
     11      11.0363      0.00000
     12      12.3263      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1171      1.00000
      2      -9.7933      1.00000
      3      -7.7437      1.00000
      4      -4.9524      1.00000
      5      -1.6445      1.00000
      6       2.3337      1.02081
      7       4.7439     -0.00000
      8       6.7334     -0.00000
      9       6.9325     -0.00000
     10      10.9903      0.00000
     11      11.0363      0.00000
     12      12.3263      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3728      1.00000
      2      -9.0479      1.00000
      3      -6.9930      1.00000
      4      -4.1903      1.00000
      5      -0.8991      1.00000
      6       3.0338     -0.01257
      7       5.3576     -0.00000
      8       7.2821     -0.00000
      9       7.4682     -0.00000
     10       8.5910      0.00000
     11       9.4455      0.00000
     12      11.1656      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3728      1.00000
      2      -9.0479      1.00000
      3      -6.9930      1.00000
      4      -4.1903      1.00000
      5      -0.8991      1.00000
      6       3.0338     -0.01257
      7       5.3576     -0.00000
      8       7.2821     -0.00000
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     10       8.5910      0.00000
     11       9.4455      0.00000
     12      11.1656      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3728      1.00000
      2      -9.0479      1.00000
      3      -6.9930      1.00000
      4      -4.1903      1.00000
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     10       8.5910      0.00000
     11       9.4455      0.00000
     12      11.1656      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1306      1.00000
      2      -7.8038      1.00000
      3      -5.7402      1.00000
      4      -2.9281      1.00000
      5       0.3190      1.00000
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      9       6.4762     -0.00000
     10       7.6333     -0.00000
     11       8.3936      0.00000
     12       8.6784      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1306      1.00000
      2      -7.8038      1.00000
      3      -5.7402      1.00000
      4      -2.9281      1.00000
      5       0.3190      1.00000
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      9       6.4762     -0.00000
     10       7.6333     -0.00000
     11       8.3936      0.00000
     12       8.6784      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1306      1.00000
      2      -7.8038      1.00000
      3      -5.7402      1.00000
      4      -2.9281      1.00000
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      9       6.4762     -0.00000
     10       7.6333     -0.00000
     11       8.3936      0.00000
     12       8.6784      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3860      1.00000
      2      -6.0575      1.00000
      3      -3.9864      1.00000
      4      -1.2214      1.00000
      5       0.7738      1.00000
      6       1.9786      1.00001
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      8       4.2699     -0.00000
      9       5.8018     -0.00000
     10       6.8550     -0.00000
     11       7.9086     -0.00000
     12       9.8839      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3860      1.00000
      2      -6.0575      1.00000
      3      -3.9864      1.00000
      4      -1.2214      1.00000
      5       0.7738      1.00000
      6       1.9786      1.00001
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      8       4.2699     -0.00000
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     10       6.8550     -0.00000
     11       7.9086     -0.00000
     12      10.0649      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3860      1.00000
      2      -6.0575      1.00000
      3      -3.9864      1.00000
      4      -1.2214      1.00000
      5       0.7738      1.00000
      6       1.9786      1.00001
      7       2.5374      0.93434
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     10       6.8550     -0.00000
     11       7.9086     -0.00000
     12       9.9439      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1331      1.00000
      2      -3.8136      1.00000
      3      -2.3887      1.00000
      4      -1.8443      1.00000
      5      -1.0076      1.00000
      6       0.9251      1.00000
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      9       4.2888     -0.00000
     10       6.7669     -0.00000
     11       7.7021     -0.00000
     12       9.7949      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1331      1.00000
      2      -3.8136      1.00000
      3      -2.3887      1.00000
      4      -1.8443      1.00000
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      9       4.2888     -0.00000
     10       6.7669     -0.00000
     11       7.7021     -0.00000
     12       9.7949      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1331      1.00000
      2      -3.8136      1.00000
      3      -2.3887      1.00000
      4      -1.8443      1.00000
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     10       6.7669     -0.00000
     11       7.7021     -0.00000
     12       9.7949      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.2965      1.00000
      3      -7.2433      1.00000
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      7       5.1585     -0.00000
      8       7.1344     -0.00000
      9       7.3142     -0.00000
     10      10.4225      0.00000
     11      10.4408      0.00000
     12      11.1837      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.2965      1.00000
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      9       7.3142     -0.00000
     10      10.4225      0.00000
     11      10.4408      0.00000
     12      11.1826      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
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      9       7.3142     -0.00000
     10      10.4225      0.00000
     11      10.4408      0.00000
     12      11.1890      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
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     10       7.9490     -0.00000
     11       8.2686      0.00000
     12       9.1174      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
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     10       7.9490     -0.00000
     11       8.2686      0.00000
     12       9.1204      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
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     10       7.9490     -0.00000
     11       8.2686      0.00000
     12       9.1196      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
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     10       7.9490     -0.00000
     11       8.2686      0.00000
     12       9.1174      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
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     10       7.9490     -0.00000
     11       8.2686      0.00000
     12       9.1174      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6279      1.00000
      2      -8.3019      1.00000
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     10       7.9490     -0.00000
     11       8.2686      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
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     11       7.8394     -0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
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     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
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     10       7.2271     -0.00000
     11       7.8394     -0.00000
     12       8.4705      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
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     10       7.2271     -0.00000
     11       7.8394     -0.00000
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
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     10       7.2271     -0.00000
     11       7.8394     -0.00000
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1350      1.00000
      2      -6.8071      1.00000
      3      -4.7382      1.00000
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     10       7.2271     -0.00000
     11       7.8394     -0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
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      8       3.4016     -0.00000
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     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2904      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
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     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2904      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
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     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2904      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
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     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2903      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
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      8       3.4016     -0.00000
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     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2904      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1366      1.00000
      2      -4.8100      1.00000
      3      -2.7481      1.00000
      4      -0.7516      1.00000
      5      -0.0439      1.00000
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      8       3.4016     -0.00000
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     10       6.6737     -0.00000
     11       7.3386     -0.00000
     12       8.2904      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6636      1.00000
      2      -3.6004      1.00000
      3      -2.3901      1.00000
      4      -2.3008      1.00000
      5      -0.5780      1.00000
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      8       2.9040     -0.03538
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     10       5.8681     -0.00000
     11       6.9643     -0.00000
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 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6636      1.00000
      2      -3.6004      1.00000
      3      -2.3901      1.00000
      4      -2.3008      1.00000
      5      -0.5780      1.00000
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      8       2.9040     -0.03538
      9       5.3687     -0.00000
     10       5.8681     -0.00000
     11       6.9643     -0.00000
     12       8.1049     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6636      1.00000
      2      -3.6004      1.00000
      3      -2.3901      1.00000
      4      -2.3008      1.00000
      5      -0.5780      1.00000
      6       0.2672      1.00000
      7       2.5153      0.97427
      8       2.9040     -0.03538
      9       5.3687     -0.00000
     10       5.8681     -0.00000
     11       6.9643     -0.00000
     12       8.1049     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3846      1.00000
      2      -7.0571      1.00000
      3      -4.9897      1.00000
      4      -2.1785      1.00000
      5       1.0355      1.00000
      6       4.3993     -0.00000
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      8       5.6343     -0.00000
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     10       6.5511     -0.00000
     11       7.1372     -0.00000
     12       8.0015     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3846      1.00000
      2      -7.0571      1.00000
      3      -4.9897      1.00000
      4      -2.1785      1.00000
      5       1.0355      1.00000
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      8       5.6343     -0.00000
      9       6.3714     -0.00000
     10       6.5511     -0.00000
     11       7.1372     -0.00000
     12       8.0015     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3846      1.00000
      2      -7.0571      1.00000
      3      -4.9897      1.00000
      4      -2.1785      1.00000
      5       1.0355      1.00000
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      8       5.6343     -0.00000
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     10       6.5511     -0.00000
     11       7.1372     -0.00000
     12       8.0015     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
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      8       4.2305     -0.00000
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     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
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      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64950
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64949
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64950
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6389      1.00000
      2      -5.3112      1.00000
      3      -3.2420      1.00000
      4      -0.4985      1.00000
      5       1.4824      1.00000
      6       2.6283      0.64950
      7       3.2024     -0.00047
      8       4.2305     -0.00000
      9       4.7893     -0.00000
     10       5.5645     -0.00000
     11       6.6602     -0.00000
     12       7.3681     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3865      1.00000
      2      -3.0726      1.00000
      3      -1.6513      1.00000
      4      -1.1246      1.00000
      5      -0.2807      1.00000
      6       1.6189      1.00000
      7       2.1426      1.00071
      8       3.5372     -0.00000
      9       4.4714     -0.00000
     10       5.0857     -0.00000
     11       5.4851     -0.00000
     12       7.0906     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6385      1.00000
      2      -3.3205      1.00000
      3      -1.2879      1.00000
      4       0.6564      1.00000
      5       0.7314      1.00000
      6       1.3287      1.00000
      7       2.1356      1.00059
      8       2.5794      0.82522
      9       3.9996     -0.00000
     10       4.7257     -0.00000
     11       4.9264     -0.00000
     12       6.8688     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6385      1.00000
      2      -3.3205      1.00000
      3      -1.2879      1.00000
      4       0.6564      1.00000
      5       0.7314      1.00000
      6       1.3287      1.00000
      7       2.1356      1.00059
      8       2.5794      0.82522
      9       3.9996     -0.00000
     10       4.7257     -0.00000
     11       4.9264     -0.00000
     12       6.8672     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6385      1.00000
      2      -3.3205      1.00000
      3      -1.2879      1.00000
      4       0.6564      1.00000
      5       0.7314      1.00000
      6       1.3287      1.00000
      7       2.1356      1.00059
      8       2.5794      0.82521
      9       3.9996     -0.00000
     10       4.7257     -0.00000
     11       4.9264     -0.00000
     12       6.8673     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1816      1.00000
      2      -2.1054      1.00000
      3      -0.9093      1.00000
      4      -0.8658      1.00000
      5       0.5398      1.00000
      6       0.7405      1.00000
      7       1.6245      1.00000
      8       1.8414      1.00000
      9       3.9892     -0.00000
     10       4.3244     -0.00000
     11       4.7139     -0.00000
     12       6.7829     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1816      1.00000
      2      -2.1054      1.00000
      3      -0.9093      1.00000
      4      -0.8658      1.00000
      5       0.5398      1.00000
      6       0.7405      1.00000
      7       1.6245      1.00000
      8       1.8414      1.00000
      9       3.9892     -0.00000
     10       4.3244     -0.00000
     11       4.7139     -0.00000
     12       6.7829     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1816      1.00000
      2      -2.1054      1.00000
      3      -0.9093      1.00000
      4      -0.8658      1.00000
      5       0.5398      1.00000
      6       0.7405      1.00000
      7       1.6245      1.00000
      8       1.8414      1.00000
      9       3.9892     -0.00000
     10       4.3244     -0.00000
     11       4.7139     -0.00000
     12       6.7829     -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   1.880   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  13.799  -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   1.880   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
117.753 -62.878  -0.000  -0.318   0.000   0.000   0.013  -0.000
-62.878  33.576   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      0.0007: real time      0.0007
    FORHF :  cpu time     98.4450: real time     98.8006
    FORNL :  cpu time      0.0452: real time      0.0453
    FORCOR:  cpu time      1.1457: real time      1.1482
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.431E-05 0.196E-05 0.156E+03   0.421E-13 0.245E-13 -.155E+03   -.499E-05 -.167E-05 -.940E+00
   0.828E-06 -.281E-05 0.513E+02   -.131E-12 -.790E-13 -.518E+02   -.531E-06 0.318E-05 0.462E+00
   0.622E-05 0.438E-05 -.514E+02   0.140E-12 0.819E-13 0.518E+02   -.655E-05 -.587E-05 -.455E+00
   0.567E-05 0.848E-05 -.156E+03   -.465E-13 -.281E-13 0.155E+03   -.811E-05 -.888E-05 0.934E+00
 -----------------------------------------------------------------------------------------------
   0.168E-04 0.120E-04 -.130E-01   0.416E-14 -.674E-15 0.000E+00   -.202E-04 -.132E-04 0.184E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.036695
      1.42873      0.82488      2.33311         0.000002      0.000001     -0.013413
      2.85746      1.64976      4.67137         0.000001     -0.000001      0.018983
      0.00000      0.00000      7.00602        -0.000002     -0.000000      0.031125
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000002     -0.011644


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92886818 eV

  energy  without entropy=      -10.92797710  energy(sigma->0) =      -10.92857115
 
 d Force = 0.2229571E-03[ 0.230E-03, 0.216E-03]  d Energy = 0.2322232E-03-0.927E-05
 d Force = 0.9784061E+00[ 0.978E+00, 0.979E+00]  d Ewald  = 0.9784061E+00-0.276E-07


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


    POTLOK:  cpu time      1.1458: real time      1.1485


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0555
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0297
    POTLOK:  cpu time      1.1487: real time      1.1512
    EDDIAG:  cpu time    135.2770: real time    135.7812
    CHARGE:  cpu time      0.0762: real time      0.0765
 writing wavefunctions
     LOOP+:  cpu time   1463.0604: real time   1468.7081


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


    POTLOK:  cpu time      0.3766: real time      0.3778
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    134.9735: real time    135.4737
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.2012: real time    136.7047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2538673E-02  (-0.1763497E-02)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0024278 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -506.57080614
  -exchange      EXHF   =        26.48824543
  -V(xc)+E(xc)   XCENC  =       -66.89430941
  PAW double counting   =     82593.31910695   -82512.55815645
  entropy T*S    EENTRO =        -0.00069757
  eigenvalues    EBANDS =       -33.96255302
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92632021 eV

  energy without entropy =      -10.92562264  energy(sigma->0) =      -10.92608769
  exchange ACFDT corr.  =        -0.00265574  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3785: real time      0.3798
    SETDIJ:  cpu time      0.7706: real time      0.7719
    TRIAL :  cpu time    135.2965: real time    135.7982
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.5245: real time    137.0290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274650E-02  (-0.9961857E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0024193 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.96887284
  -exchange      EXHF   =        26.48450980
  -V(xc)+E(xc)   XCENC  =       -66.89559932
  PAW double counting   =     82590.54312814   -82509.78202276
  entropy T*S    EENTRO =        -0.00069407
  eigenvalues    EBANDS =       -34.56090558
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92759486 eV

  energy without entropy =      -10.92690079  energy(sigma->0) =      -10.92736350
  exchange ACFDT corr.  =        -0.00264193  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3792: real time      0.3805
    SETDIJ:  cpu time      0.7707: real time      0.7720
    TRIAL :  cpu time    134.9313: real time    135.4300
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.1599: real time    136.6614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6553242E-03  (-0.5966678E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0024197 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.56449455
  -exchange      EXHF   =        26.48145938
  -V(xc)+E(xc)   XCENC  =       -66.89663553
  PAW double counting   =     82591.38302468   -82510.62189059
  entropy T*S    EENTRO =        -0.00069902
  eigenvalues    EBANDS =       -34.96188476
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92825018 eV

  energy without entropy =      -10.92755117  energy(sigma->0) =      -10.92801718
  exchange ACFDT corr.  =        -0.00261838  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3786: real time      0.3799
    SETDIJ:  cpu time      0.7701: real time      0.7714
    TRIAL :  cpu time    135.0202: real time    135.5163
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.2478: real time    136.7467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4581811E-03  (-0.3866543E-03)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0024235 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.60497095
  -exchange      EXHF   =        26.48075760
  -V(xc)+E(xc)   XCENC  =       -66.89686043
  PAW double counting   =     82597.69141378   -82516.93033212
  entropy T*S    EENTRO =        -0.00070684
  eigenvalues    EBANDS =       -34.92088248
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92870836 eV

  energy without entropy =      -10.92800153  energy(sigma->0) =      -10.92847275
  exchange ACFDT corr.  =        -0.00262190  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3786: real time      0.3799
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    134.5726: real time    135.0712
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    135.7996: real time    136.3010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2617711E-03  (-0.1357989E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0024249 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.82368048
  -exchange      EXHF   =        26.48141825
  -V(xc)+E(xc)   XCENC  =       -66.89661783
  PAW double counting   =     82610.32436339   -82529.56340330
  entropy T*S    EENTRO =        -0.00071122
  eigenvalues    EBANDS =       -34.70320860
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92897014 eV

  energy without entropy =      -10.92825891  energy(sigma->0) =      -10.92873306
  exchange ACFDT corr.  =        -0.00263221  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3786: real time      0.3798
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    135.1274: real time    135.6256
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.3534: real time    136.8544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8982583E-04  (-0.8200473E-04)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part       -0.0024209 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.94402091
  -exchange      EXHF   =        26.48208402
  -V(xc)+E(xc)   XCENC  =       -66.89637784
  PAW double counting   =     82627.06918210   -82546.30828014
  entropy T*S    EENTRO =        -0.00071129
  eigenvalues    EBANDS =       -34.58380122
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92905996 eV

  energy without entropy =      -10.92834867  energy(sigma->0) =      -10.92882286
  exchange ACFDT corr.  =        -0.00263713  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3800
    SETDIJ:  cpu time      0.7686: real time      0.7699
    TRIAL :  cpu time    135.2078: real time    135.7093
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.4337: real time    136.9379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6347381E-04  (-0.5194577E-04)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0024135 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.91610950
  -exchange      EXHF   =        26.48220394
  -V(xc)+E(xc)   XCENC  =       -66.89632689
  PAW double counting   =     82646.50430449   -82565.74345319
  entropy T*S    EENTRO =        -0.00071198
  eigenvalues    EBANDS =       -34.61189626
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92912343 eV

  energy without entropy =      -10.92841146  energy(sigma->0) =      -10.92888611
  exchange ACFDT corr.  =        -0.00263506  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3797
    SETDIJ:  cpu time      0.7694: real time      0.7707
    TRIAL :  cpu time    135.1209: real time    135.6213
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0765: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.3475: real time    136.8507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3627834E-04  (-0.2415360E-04)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0024050 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.84170142
  -exchange      EXHF   =        26.48200858
  -V(xc)+E(xc)   XCENC  =       -66.89638602
  PAW double counting   =     82666.03428804   -82585.27343848
  entropy T*S    EENTRO =        -0.00071596
  eigenvalues    EBANDS =       -34.68608371
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92915971 eV

  energy without entropy =      -10.92844376  energy(sigma->0) =      -10.92892106
  exchange ACFDT corr.  =        -0.00263207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3796
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    134.9382: real time    135.4392
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.1636: real time    136.6674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1891699E-04  (-0.1897625E-04)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0023969 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.81335609
  -exchange      EXHF   =        26.48187850
  -V(xc)+E(xc)   XCENC  =       -66.89642289
  PAW double counting   =     82684.27083268   -82603.50995685
  entropy T*S    EENTRO =        -0.00072166
  eigenvalues    EBANDS =       -34.71430327
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92917863 eV

  energy without entropy =      -10.92845697  energy(sigma->0) =      -10.92893808
  exchange ACFDT corr.  =        -0.00263246  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3799
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    134.9275: real time    135.4286
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.1535: real time    136.6574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1519267E-04  (-0.1049228E-04)
 number of electron      12.0000000 magnetization      -0.0000030
 augmentation part       -0.0023899 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.83326591
  -exchange      EXHF   =        26.48187273
  -V(xc)+E(xc)   XCENC  =       -66.89641726
  PAW double counting   =     82700.60975372   -82619.84889506
  entropy T*S    EENTRO =        -0.00072627
  eigenvalues    EBANDS =       -34.69438565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92919382 eV

  energy without entropy =      -10.92846755  energy(sigma->0) =      -10.92895173
  exchange ACFDT corr.  =        -0.00263539  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3785: real time      0.3797
    SETDIJ:  cpu time      0.7656: real time      0.7670
    TRIAL :  cpu time    135.0915: real time    135.5935
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.0623: real time    135.5662
    CHARGE:  cpu time      0.0760: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time    271.3762: real time    272.3850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7476070E-05  (-0.4235185E-05)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part       -0.0023842 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.34343210
  -Hartree energ DENC   =      -505.85902185
  -exchange      EXHF   =        26.48186722
  -V(xc)+E(xc)   XCENC  =       -66.89640624
  PAW double counting   =     82714.54279187   -82633.78188592
  entropy T*S    EENTRO =        -0.00072843
  eigenvalues    EBANDS =       -34.66870821
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92920130 eV

  energy without entropy =      -10.92847287  energy(sigma->0) =      -10.92895849
  exchange ACFDT corr.  =        -0.00263799  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0141


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3756       2 -70.4127       3 -70.4133       4 -70.3769
 
 
 
 E-fermi :   2.6658     XC(G=0):  -4.7784     alpha+bet : -8.1680

 Fermi energy:         2.6657848821

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3470      1.00000
      2     -10.0393      1.00000
      3      -7.9862      1.00000
      4      -5.2151      1.00000
      5      -1.8953      1.00000
      6       2.0727      1.00012
      7       4.5257     -0.00000
      8       6.5232     -0.00000
      9       6.7221     -0.00000
     10      10.8485      0.00000
     11      10.8572      0.00000
     12      15.5682      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0990      1.00000
      2      -9.7910      1.00000
      3      -7.7360      1.00000
      4      -4.9602      1.00000
      5      -1.6454      1.00000
      6       2.3181      1.01709
      7       4.7367     -0.00000
      8       6.7294     -0.00000
      9       6.9227     -0.00000
     10      10.9851      0.00000
     11      11.0316      0.00000
     12      12.3414      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0990      1.00000
      2      -9.7910      1.00000
      3      -7.7360      1.00000
      4      -4.9602      1.00000
      5      -1.6454      1.00000
      6       2.3181      1.01709
      7       4.7367     -0.00000
      8       6.7294     -0.00000
      9       6.9227     -0.00000
     10      10.9851      0.00000
     11      11.0316      0.00000
     12      12.3414      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0990      1.00000
      2      -9.7910      1.00000
      3      -7.7360      1.00000
      4      -4.9602      1.00000
      5      -1.6454      1.00000
      6       2.3181      1.01709
      7       4.7367     -0.00000
      8       6.7294     -0.00000
      9       6.9227     -0.00000
     10      10.9851      0.00000
     11      11.0316      0.00000
     12      12.3414      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3546      1.00000
      2      -9.0456      1.00000
      3      -6.9852      1.00000
      4      -4.1979      1.00000
      5      -0.8997      1.00000
      6       3.0193     -0.01556
      7       5.3506     -0.00000
      8       7.2801     -0.00000
      9       7.4605     -0.00000
     10       8.6044      0.00000
     11       9.4475      0.00000
     12      11.1709      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3546      1.00000
      2      -9.0456      1.00000
      3      -6.9852      1.00000
      4      -4.1979      1.00000
      5      -0.8997      1.00000
      6       3.0193     -0.01556
      7       5.3506     -0.00000
      8       7.2801     -0.00000
      9       7.4605     -0.00000
     10       8.6044      0.00000
     11       9.4475      0.00000
     12      11.1709      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3546      1.00000
      2      -9.0456      1.00000
      3      -6.9852      1.00000
      4      -4.1979      1.00000
      5      -0.8997      1.00000
      6       3.0193     -0.01556
      7       5.3506     -0.00000
      8       7.2801     -0.00000
      9       7.4605     -0.00000
     10       8.6044      0.00000
     11       9.4475      0.00000
     12      11.1709      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1122      1.00000
      2      -7.8014      1.00000
      3      -5.7322      1.00000
      4      -2.9356      1.00000
      5       0.3189      1.00000
      6       3.8659     -0.00000
      7       4.7953     -0.00000
      8       5.8346     -0.00000
      9       6.4709     -0.00000
     10       7.6409     -0.00000
     11       8.3892      0.00000
     12       8.6711      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1122      1.00000
      2      -7.8014      1.00000
      3      -5.7322      1.00000
      4      -2.9356      1.00000
      5       0.3189      1.00000
      6       3.8659     -0.00000
      7       4.7953     -0.00000
      8       5.8346     -0.00000
      9       6.4709     -0.00000
     10       7.6409     -0.00000
     11       8.3893      0.00000
     12       8.6746      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1122      1.00000
      2      -7.8014      1.00000
      3      -5.7322      1.00000
      4      -2.9356      1.00000
      5       0.3189      1.00000
      6       3.8659     -0.00000
      7       4.7953     -0.00000
      8       5.8346     -0.00000
      9       6.4709     -0.00000
     10       7.6409     -0.00000
     11       8.3892      0.00000
     12       8.6720      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3674      1.00000
      2      -6.0550      1.00000
      3      -3.9780      1.00000
      4      -1.2277      1.00000
      5       0.7905      1.00000
      6       1.9820      1.00001
      7       2.5373      0.93790
      8       4.2785     -0.00000
      9       5.7892     -0.00000
     10       6.8475     -0.00000
     11       7.9022     -0.00000
     12      10.0366      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3674      1.00000
      2      -6.0550      1.00000
      3      -3.9780      1.00000
      4      -1.2277      1.00000
      5       0.7905      1.00000
      6       1.9820      1.00001
      7       2.5373      0.93790
      8       4.2785     -0.00000
      9       5.7892     -0.00000
     10       6.8475     -0.00000
     11       7.9022     -0.00000
     12      10.0737      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3674      1.00000
      2      -6.0550      1.00000
      3      -3.9780      1.00000
      4      -1.2277      1.00000
      5       0.7905      1.00000
      6       1.9820      1.00001
      7       2.5373      0.93790
      8       4.2785     -0.00000
      9       5.7892     -0.00000
     10       6.8475     -0.00000
     11       7.9022     -0.00000
     12      10.1396      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1142      1.00000
      2      -3.8109      1.00000
      3      -2.3695      1.00000
      4      -1.8356      1.00000
      5      -1.0051      1.00000
      6       0.9281      1.00000
      7       1.5255      1.00000
      8       3.8899     -0.00000
      9       4.2881     -0.00000
     10       6.7654     -0.00000
     11       7.6911     -0.00000
     12       9.8128      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1142      1.00000
      2      -3.8109      1.00000
      3      -2.3695      1.00000
      4      -1.8356      1.00000
      5      -1.0051      1.00000
      6       0.9281      1.00000
      7       1.5255      1.00000
      8       3.8899     -0.00000
      9       4.2881     -0.00000
     10       6.7654     -0.00000
     11       7.6911     -0.00000
     12       9.8128      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1142      1.00000
      2      -3.8109      1.00000
      3      -2.3695      1.00000
      4      -1.8356      1.00000
      5      -1.0051      1.00000
      6       0.9281      1.00000
      7       1.5255      1.00000
      8       3.8899     -0.00000
      9       4.2881     -0.00000
     10       6.7654     -0.00000
     11       7.6911     -0.00000
     12       9.8128      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.2941      1.00000
      3      -7.2356      1.00000
      4      -4.4517      1.00000
      5      -1.1474      1.00000
      6       2.7918      0.06527
      7       5.1514     -0.00000
      8       7.1308     -0.00000
      9       7.3049     -0.00000
     10      10.4390      0.00000
     11      10.4571      0.00000
     12      11.1781      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.2941      1.00000
      3      -7.2356      1.00000
      4      -4.4517      1.00000
      5      -1.1474      1.00000
      6       2.7918      0.06526
      7       5.1514     -0.00000
      8       7.1308     -0.00000
      9       7.3049     -0.00000
     10      10.4392      0.00000
     11      10.4569      0.00000
     12      11.2652      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.2941      1.00000
      3      -7.2356      1.00000
      4      -4.4517      1.00000
      5      -1.1474      1.00000
      6       2.7918      0.06527
      7       5.1514     -0.00000
      8       7.1308     -0.00000
      9       7.3049     -0.00000
     10      10.4390      0.00000
     11      10.4571      0.00000
     12      11.1855      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
      4      -3.4391      1.00000
      5      -0.1614      1.00000
      6       3.6654     -0.00000
      7       5.8573     -0.00000
      8       6.6981     -0.00000
      9       7.7159     -0.00000
     10       7.9467     -0.00000
     11       8.2670      0.00000
     12       9.1562      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
      4      -3.4391      1.00000
      5      -0.1614      1.00000
      6       3.6654     -0.00000
      7       5.8573     -0.00000
      8       6.6981     -0.00000
      9       7.7159     -0.00000
     10       7.9467     -0.00000
     11       8.2674      0.00000
     12       9.1533      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
      4      -3.4391      1.00000
      5      -0.1614      1.00000
      6       3.6654     -0.00000
      7       5.8573     -0.00000
      8       6.6981     -0.00000
      9       7.7159     -0.00000
     10       7.9467     -0.00000
     11       8.2670      0.00000
     12       9.1562      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
      4      -3.4391      1.00000
      5      -0.1614      1.00000
      6       3.6654     -0.00000
      7       5.8573     -0.00000
      8       6.6981     -0.00000
      9       7.7159     -0.00000
     10       7.9467     -0.00000
     11       8.2670      0.00000
     12       9.1561      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
      4      -3.4391      1.00000
      5      -0.1614      1.00000
      6       3.6654     -0.00000
      7       5.8573     -0.00000
      8       6.6981     -0.00000
      9       7.7159     -0.00000
     10       7.9467     -0.00000
     11       8.2670      0.00000
     12       9.1562      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
      4      -3.4391      1.00000
      5      -0.1614      1.00000
      6       3.6654     -0.00000
      7       5.8573     -0.00000
      8       6.6981     -0.00000
      9       7.7159     -0.00000
     10       7.9467     -0.00000
     11       8.2670      0.00000
     12       9.1562      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
      4      -1.9399      1.00000
      5       1.2217      1.00000
      6       2.8811     -0.03106
      7       4.1326     -0.00000
      8       5.2112     -0.00000
      9       6.0550     -0.00000
     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
      4      -1.9399      1.00000
      5       1.2217      1.00000
      6       2.8811     -0.03106
      7       4.1326     -0.00000
      8       5.2112     -0.00000
      9       6.0550     -0.00000
     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
      4      -1.9399      1.00000
      5       1.2217      1.00000
      6       2.8811     -0.03106
      7       4.1326     -0.00000
      8       5.2112     -0.00000
      9       6.0550     -0.00000
     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
      4      -1.9399      1.00000
      5       1.2217      1.00000
      6       2.8811     -0.03106
      7       4.1326     -0.00000
      8       5.2112     -0.00000
      9       6.0550     -0.00000
     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
      4      -1.9399      1.00000
      5       1.2217      1.00000
      6       2.8811     -0.03106
      7       4.1326     -0.00000
      8       5.2112     -0.00000
      9       6.0550     -0.00000
     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
      4      -1.9399      1.00000
      5       1.2217      1.00000
      6       2.8811     -0.03106
      7       4.1326     -0.00000
      8       5.2112     -0.00000
      9       6.0550     -0.00000
     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8353     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2894      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8353     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2894      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8353     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2894      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8353     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2894      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8352     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2894      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8353     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2894      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6457      1.00000
      2      -3.5801      1.00000
      3      -2.3873      1.00000
      4      -2.2976      1.00000
      5      -0.5688      1.00000
      6       0.2746      1.00000
      7       2.5081      0.98666
      8       2.8968     -0.03467
      9       5.3704     -0.00000
     10       5.8664     -0.00000
     11       6.9792     -0.00000
     12       8.1045     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6457      1.00000
      2      -3.5801      1.00000
      3      -2.3873      1.00000
      4      -2.2976      1.00000
      5      -0.5688      1.00000
      6       0.2746      1.00000
      7       2.5081      0.98666
      8       2.8968     -0.03467
      9       5.3704     -0.00000
     10       5.8664     -0.00000
     11       6.9792     -0.00000
     12       8.1045     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6457      1.00000
      2      -3.5801      1.00000
      3      -2.3873      1.00000
      4      -2.2976      1.00000
      5      -0.5688      1.00000
      6       0.2746      1.00000
      7       2.5081      0.98667
      8       2.8968     -0.03467
      9       5.3704     -0.00000
     10       5.8664     -0.00000
     11       6.9792     -0.00000
     12       8.1045     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3662      1.00000
      2      -7.0547      1.00000
      3      -4.9815      1.00000
      4      -2.1858      1.00000
      5       1.0358      1.00000
      6       4.4002     -0.00000
      7       5.0969     -0.00000
      8       5.6415     -0.00000
      9       6.3737     -0.00000
     10       6.5506     -0.00000
     11       7.1326     -0.00000
     12       8.0095     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3662      1.00000
      2      -7.0547      1.00000
      3      -4.9815      1.00000
      4      -2.1858      1.00000
      5       1.0358      1.00000
      6       4.4002     -0.00000
      7       5.0969     -0.00000
      8       5.6415     -0.00000
      9       6.3737     -0.00000
     10       6.5506     -0.00000
     11       7.1326     -0.00000
     12       8.0095     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3662      1.00000
      2      -7.0547      1.00000
      3      -4.9815      1.00000
      4      -2.1858      1.00000
      5       1.0358      1.00000
      6       4.4002     -0.00000
      7       5.0969     -0.00000
      8       5.6415     -0.00000
      9       6.3737     -0.00000
     10       6.5506     -0.00000
     11       7.1326     -0.00000
     12       8.0095     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63833
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7978     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7978     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63833
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7978     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6197      1.00000
      2      -3.3178      1.00000
      3      -1.2789      1.00000
      4       0.6707      1.00000
      5       0.7494      1.00000
      6       1.3316      1.00000
      7       2.1382      1.00061
      8       2.5796      0.82947
      9       4.0062     -0.00000
     10       4.7283     -0.00000
     11       4.9299     -0.00000
     12       6.8605     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6197      1.00000
      2      -3.3178      1.00000
      3      -1.2789      1.00000
      4       0.6707      1.00000
      5       0.7494      1.00000
      6       1.3316      1.00000
      7       2.1382      1.00061
      8       2.5796      0.82947
      9       4.0062     -0.00000
     10       4.7283     -0.00000
     11       4.9299     -0.00000
     12       6.8620     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6197      1.00000
      2      -3.3178      1.00000
      3      -1.2789      1.00000
      4       0.6707      1.00000
      5       0.7494      1.00000
      6       1.3316      1.00000
      7       2.1382      1.00061
      8       2.5796      0.82948
      9       4.0062     -0.00000
     10       4.7283     -0.00000
     11       4.9299     -0.00000
     12       6.8645     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1638      1.00000
      2      -2.0851      1.00000
      3      -0.9066      1.00000
      4      -0.8624      1.00000
      5       0.5587      1.00000
      6       0.7499      1.00000
      7       1.6324      1.00000
      8       1.8433      1.00000
      9       3.9918     -0.00000
     10       4.3178     -0.00000
     11       4.7099     -0.00000
     12       6.7751     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1638      1.00000
      2      -2.0851      1.00000
      3      -0.9066      1.00000
      4      -0.8624      1.00000
      5       0.5587      1.00000
      6       0.7499      1.00000
      7       1.6324      1.00000
      8       1.8433      1.00000
      9       3.9918     -0.00000
     10       4.3178     -0.00000
     11       4.7099     -0.00000
     12       6.7751     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1638      1.00000
      2      -2.0851      1.00000
      3      -0.9066      1.00000
      4      -0.8624      1.00000
      5       0.5587      1.00000
      6       0.7499      1.00000
      7       1.6324      1.00000
      8       1.8433      1.00000
      9       3.9918     -0.00000
     10       4.3178     -0.00000
     11       4.7099     -0.00000
     12       6.7751     -0.00000
 Fermi energy:         2.6657848821

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3470      1.00000
      2     -10.0393      1.00000
      3      -7.9862      1.00000
      4      -5.2151      1.00000
      5      -1.8953      1.00000
      6       2.0727      1.00012
      7       4.5257     -0.00000
      8       6.5232     -0.00000
      9       6.7221     -0.00000
     10      10.8485      0.00000
     11      10.8572      0.00000
     12      15.5679      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0990      1.00000
      2      -9.7910      1.00000
      3      -7.7360      1.00000
      4      -4.9602      1.00000
      5      -1.6454      1.00000
      6       2.3181      1.01709
      7       4.7367     -0.00000
      8       6.7294     -0.00000
      9       6.9227     -0.00000
     10      10.9851      0.00000
     11      11.0316      0.00000
     12      12.3414      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0990      1.00000
      2      -9.7910      1.00000
      3      -7.7360      1.00000
      4      -4.9602      1.00000
      5      -1.6454      1.00000
      6       2.3181      1.01709
      7       4.7367     -0.00000
      8       6.7294     -0.00000
      9       6.9227     -0.00000
     10      10.9851      0.00000
     11      11.0316      0.00000
     12      12.3414      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0990      1.00000
      2      -9.7910      1.00000
      3      -7.7360      1.00000
      4      -4.9602      1.00000
      5      -1.6454      1.00000
      6       2.3181      1.01709
      7       4.7367     -0.00000
      8       6.7294     -0.00000
      9       6.9227     -0.00000
     10      10.9851      0.00000
     11      11.0316      0.00000
     12      12.3414      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3546      1.00000
      2      -9.0456      1.00000
      3      -6.9852      1.00000
      4      -4.1979      1.00000
      5      -0.8997      1.00000
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      7       5.3506     -0.00000
      8       7.2801     -0.00000
      9       7.4605     -0.00000
     10       8.6044      0.00000
     11       9.4475      0.00000
     12      11.1709      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3546      1.00000
      2      -9.0456      1.00000
      3      -6.9852      1.00000
      4      -4.1979      1.00000
      5      -0.8997      1.00000
      6       3.0193     -0.01556
      7       5.3506     -0.00000
      8       7.2801     -0.00000
      9       7.4605     -0.00000
     10       8.6044      0.00000
     11       9.4475      0.00000
     12      11.1709      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3546      1.00000
      2      -9.0456      1.00000
      3      -6.9852      1.00000
      4      -4.1979      1.00000
      5      -0.8997      1.00000
      6       3.0193     -0.01556
      7       5.3506     -0.00000
      8       7.2801     -0.00000
      9       7.4605     -0.00000
     10       8.6044      0.00000
     11       9.4475      0.00000
     12      11.1709      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1122      1.00000
      2      -7.8014      1.00000
      3      -5.7322      1.00000
      4      -2.9356      1.00000
      5       0.3189      1.00000
      6       3.8659     -0.00000
      7       4.7953     -0.00000
      8       5.8346     -0.00000
      9       6.4709     -0.00000
     10       7.6409     -0.00000
     11       8.3892      0.00000
     12       8.6695      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1122      1.00000
      2      -7.8014      1.00000
      3      -5.7322      1.00000
      4      -2.9356      1.00000
      5       0.3189      1.00000
      6       3.8659     -0.00000
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      8       5.8346     -0.00000
      9       6.4709     -0.00000
     10       7.6409     -0.00000
     11       8.3892      0.00000
     12       8.6695      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1122      1.00000
      2      -7.8014      1.00000
      3      -5.7322      1.00000
      4      -2.9356      1.00000
      5       0.3189      1.00000
      6       3.8659     -0.00000
      7       4.7953     -0.00000
      8       5.8346     -0.00000
      9       6.4709     -0.00000
     10       7.6409     -0.00000
     11       8.3892      0.00000
     12       8.6695      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3674      1.00000
      2      -6.0550      1.00000
      3      -3.9780      1.00000
      4      -1.2277      1.00000
      5       0.7905      1.00000
      6       1.9820      1.00001
      7       2.5373      0.93791
      8       4.2785     -0.00000
      9       5.7892     -0.00000
     10       6.8475     -0.00000
     11       7.9022     -0.00000
     12       9.8283      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3674      1.00000
      2      -6.0550      1.00000
      3      -3.9780      1.00000
      4      -1.2277      1.00000
      5       0.7905      1.00000
      6       1.9820      1.00001
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      8       4.2785     -0.00000
      9       5.7892     -0.00000
     10       6.8475     -0.00000
     11       7.9022     -0.00000
     12      10.0344      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3674      1.00000
      2      -6.0550      1.00000
      3      -3.9780      1.00000
      4      -1.2277      1.00000
      5       0.7905      1.00000
      6       1.9820      1.00001
      7       2.5373      0.93790
      8       4.2785     -0.00000
      9       5.7892     -0.00000
     10       6.8475     -0.00000
     11       7.9022     -0.00000
     12       9.8920      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1142      1.00000
      2      -3.8109      1.00000
      3      -2.3695      1.00000
      4      -1.8356      1.00000
      5      -1.0051      1.00000
      6       0.9281      1.00000
      7       1.5255      1.00000
      8       3.8899     -0.00000
      9       4.2881     -0.00000
     10       6.7654     -0.00000
     11       7.6911     -0.00000
     12       9.8128      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1142      1.00000
      2      -3.8109      1.00000
      3      -2.3695      1.00000
      4      -1.8356      1.00000
      5      -1.0051      1.00000
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      9       4.2881     -0.00000
     10       6.7654     -0.00000
     11       7.6911     -0.00000
     12       9.8128      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1142      1.00000
      2      -3.8109      1.00000
      3      -2.3695      1.00000
      4      -1.8356      1.00000
      5      -1.0051      1.00000
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     10       6.7654     -0.00000
     11       7.6911     -0.00000
     12       9.8128      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.2941      1.00000
      3      -7.2356      1.00000
      4      -4.4517      1.00000
      5      -1.1474      1.00000
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      7       5.1514     -0.00000
      8       7.1308     -0.00000
      9       7.3049     -0.00000
     10      10.4390      0.00000
     11      10.4571      0.00000
     12      11.1795      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.2941      1.00000
      3      -7.2356      1.00000
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      9       7.3049     -0.00000
     10      10.4390      0.00000
     11      10.4571      0.00000
     12      11.1783      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.2941      1.00000
      3      -7.2356      1.00000
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      6       2.7918      0.06528
      7       5.1514     -0.00000
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      9       7.3049     -0.00000
     10      10.4390      0.00000
     11      10.4571      0.00000
     12      11.1842      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
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      9       7.7159     -0.00000
     10       7.9467     -0.00000
     11       8.2642      0.00000
     12       9.1293      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
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     10       7.9467     -0.00000
     11       8.2642      0.00000
     12       9.1316      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
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     10       7.9467     -0.00000
     11       8.2642      0.00000
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 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
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     10       7.9467     -0.00000
     11       8.2642      0.00000
     12       9.1293      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
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     10       7.9467     -0.00000
     11       8.2642      0.00000
     12       9.1291      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6096      1.00000
      2      -8.2996      1.00000
      3      -6.2339      1.00000
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     10       7.9467     -0.00000
     11       8.2642      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
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     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
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     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
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     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
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     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
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      5       1.2217      1.00000
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      8       5.2112     -0.00000
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     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1166      1.00000
      2      -6.8047      1.00000
      3      -4.7299      1.00000
      4      -1.9399      1.00000
      5       1.2217      1.00000
      6       2.8811     -0.03106
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      8       5.2112     -0.00000
      9       6.0550     -0.00000
     10       7.2234     -0.00000
     11       7.8501     -0.00000
     12       8.4674      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
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      8       3.4026     -0.00000
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     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2890      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
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      8       3.4026     -0.00000
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     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2890      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
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      8       3.4026     -0.00000
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     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2890      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
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      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2890      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8352     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2891      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1179      1.00000
      2      -4.8075      1.00000
      3      -2.7394      1.00000
      4      -0.7351      1.00000
      5      -0.0457      1.00000
      6       1.0043      1.00000
      7       2.8352     -0.00088
      8       3.4026     -0.00000
      9       5.4021     -0.00000
     10       6.6705     -0.00000
     11       7.3442     -0.00000
     12       8.2890      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6457      1.00000
      2      -3.5802      1.00000
      3      -2.3873      1.00000
      4      -2.2976      1.00000
      5      -0.5688      1.00000
      6       0.2746      1.00000
      7       2.5081      0.98667
      8       2.8968     -0.03467
      9       5.3704     -0.00000
     10       5.8664     -0.00000
     11       6.9792     -0.00000
     12       8.1045     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6457      1.00000
      2      -3.5802      1.00000
      3      -2.3873      1.00000
      4      -2.2976      1.00000
      5      -0.5688      1.00000
      6       0.2746      1.00000
      7       2.5081      0.98667
      8       2.8968     -0.03467
      9       5.3704     -0.00000
     10       5.8664     -0.00000
     11       6.9792     -0.00000
     12       8.1045     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6457      1.00000
      2      -3.5802      1.00000
      3      -2.3873      1.00000
      4      -2.2976      1.00000
      5      -0.5688      1.00000
      6       0.2746      1.00000
      7       2.5081      0.98667
      8       2.8968     -0.03467
      9       5.3704     -0.00000
     10       5.8664     -0.00000
     11       6.9792     -0.00000
     12       8.1045     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3662      1.00000
      2      -7.0547      1.00000
      3      -4.9815      1.00000
      4      -2.1858      1.00000
      5       1.0358      1.00000
      6       4.4002     -0.00000
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      8       5.6415     -0.00000
      9       6.3737     -0.00000
     10       6.5506     -0.00000
     11       7.1326     -0.00000
     12       8.0095     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3662      1.00000
      2      -7.0547      1.00000
      3      -4.9815      1.00000
      4      -2.1858      1.00000
      5       1.0358      1.00000
      6       4.4002     -0.00000
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      8       5.6415     -0.00000
      9       6.3737     -0.00000
     10       6.5506     -0.00000
     11       7.1326     -0.00000
     12       8.0095     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3662      1.00000
      2      -7.0547      1.00000
      3      -4.9815      1.00000
      4      -2.1858      1.00000
      5       1.0358      1.00000
      6       4.4002     -0.00000
      7       5.0969     -0.00000
      8       5.6415     -0.00000
      9       6.3737     -0.00000
     10       6.5506     -0.00000
     11       7.1326     -0.00000
     12       8.0095     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63835
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63834
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6202      1.00000
      2      -5.3087      1.00000
      3      -3.2334      1.00000
      4      -0.5045      1.00000
      5       1.4991      1.00000
      6       2.6329      0.63835
      7       3.2029     -0.00049
      8       4.2466     -0.00000
      9       4.7977     -0.00000
     10       5.5663     -0.00000
     11       6.6479     -0.00000
     12       7.3701     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -3.0699      1.00000
      3      -1.6322      1.00000
      4      -1.1156      1.00000
      5      -0.2782      1.00000
      6       1.6221      1.00000
      7       2.1421      1.00067
      8       3.5521     -0.00000
      9       4.4684     -0.00000
     10       5.0862     -0.00000
     11       5.4836     -0.00000
     12       7.0973     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6197      1.00000
      2      -3.3178      1.00000
      3      -1.2789      1.00000
      4       0.6706      1.00000
      5       0.7494      1.00000
      6       1.3316      1.00000
      7       2.1382      1.00061
      8       2.5796      0.82949
      9       4.0062     -0.00000
     10       4.7283     -0.00000
     11       4.9299     -0.00000
     12       6.8615     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6197      1.00000
      2      -3.3178      1.00000
      3      -1.2789      1.00000
      4       0.6707      1.00000
      5       0.7494      1.00000
      6       1.3316      1.00000
      7       2.1382      1.00061
      8       2.5796      0.82948
      9       4.0062     -0.00000
     10       4.7283     -0.00000
     11       4.9299     -0.00000
     12       6.8603     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6197      1.00000
      2      -3.3178      1.00000
      3      -1.2789      1.00000
      4       0.6706      1.00000
      5       0.7494      1.00000
      6       1.3316      1.00000
      7       2.1382      1.00061
      8       2.5796      0.82948
      9       4.0062     -0.00000
     10       4.7283     -0.00000
     11       4.9299     -0.00000
     12       6.8604     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1638      1.00000
      2      -2.0851      1.00000
      3      -0.9066      1.00000
      4      -0.8624      1.00000
      5       0.5587      1.00000
      6       0.7499      1.00000
      7       1.6324      1.00000
      8       1.8433      1.00000
      9       3.9918     -0.00000
     10       4.3178     -0.00000
     11       4.7099     -0.00000
     12       6.7751     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1638      1.00000
      2      -2.0851      1.00000
      3      -0.9066      1.00000
      4      -0.8624      1.00000
      5       0.5587      1.00000
      6       0.7499      1.00000
      7       1.6324      1.00000
      8       1.8433      1.00000
      9       3.9918     -0.00000
     10       4.3178     -0.00000
     11       4.7099     -0.00000
     12       6.7751     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1638      1.00000
      2      -2.0851      1.00000
      3      -0.9066      1.00000
      4      -0.8624      1.00000
      5       0.5587      1.00000
      6       0.7499      1.00000
      7       1.6324      1.00000
      8       1.8433      1.00000
      9       3.9918     -0.00000
     10       4.3178     -0.00000
     11       4.7099     -0.00000
     12       6.7751     -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
117.841 -62.926  -0.000  -0.319   0.000   0.000   0.013  -0.000
-62.926  33.603   0.000   0.161  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.091   0.000  -0.000  -0.324  -0.000   0.000
 -0.319   0.161   0.000   1.646  -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  -0.006  -0.000  -0.253   0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     99.1556: real time     99.5110
    FORNL :  cpu time      0.0456: real time      0.0457
    FORCOR:  cpu time      1.1436: real time      1.1461
    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
 -----------------------------------------------------------------------------------------------
   0.402E-05 -.150E-05 0.155E+03   0.419E-13 0.245E-13 -.155E+03   -.420E-05 0.177E-05 -.943E+00
   -.146E-05 -.355E-05 0.511E+02   -.130E-12 -.774E-13 -.516E+02   0.142E-05 0.391E-05 0.498E+00
   0.223E-05 0.178E-05 -.512E+02   0.135E-12 0.771E-13 0.517E+02   -.217E-05 -.259E-05 -.482E+00
   0.487E-05 0.339E-05 -.155E+03   -.432E-13 -.249E-13 0.154E+03   -.594E-05 -.383E-05 0.919E+00
 -----------------------------------------------------------------------------------------------
   0.108E-04 0.436E-06 0.394E-02   0.416E-14 -.674E-15 0.000E+00   -.109E-04 -.734E-06 -.798E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.029393
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.017150
      2.85746      1.64976      4.67911         0.000001     -0.000000     -0.006201
      0.00000      0.00000      7.01607        -0.000001     -0.000000      0.018444
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.004633


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92920130 eV

  energy  without entropy=      -10.92847287  energy(sigma->0) =      -10.92895849
 
 d Force = 0.2985296E-03[ 0.137E-03, 0.460E-03]  d Energy = 0.3331168E-03-0.346E-04
 d Force = 0.1953598E+01[ 0.195E+01, 0.196E+01]  d Ewald  = 0.1953598E+01-0.217E-06


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


    POTLOK:  cpu time      1.1490: real time      1.1515


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




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


    WAVPRE:  cpu time      0.0033: real time      0.0730
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0297
    POTLOK:  cpu time      1.1488: real time      1.1513
    EDDIAG:  cpu time    135.5382: real time    136.0434
    CHARGE:  cpu time      0.0761: real time      0.0764
 writing wavefunctions
     LOOP+:  cpu time   1872.5016: real time   1879.6509


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


    POTLOK:  cpu time      0.3773: real time      0.3785
    SETDIJ:  cpu time      0.7694: real time      0.7708
    TRIAL :  cpu time    135.1707: real time    135.6714
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0763: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    136.3984: real time    136.9068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4042791E-03  (-0.2477144E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0024354 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -505.18821628
  -exchange      EXHF   =        26.47782023
  -V(xc)+E(xc)   XCENC  =       -66.89775113
  PAW double counting   =     82702.97478171   -82622.21361506
  entropy T*S    EENTRO =        -0.00068853
  eigenvalues    EBANDS =       -34.50256964
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92878954 eV

  energy without entropy =      -10.92810101  energy(sigma->0) =      -10.92856003
  exchange ACFDT corr.  =        -0.00257784  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3788: real time      0.3800
    SETDIJ:  cpu time      0.7711: real time      0.7724
    TRIAL :  cpu time    134.7456: real time    135.2326
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0778: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    135.9755: real time    136.4654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890181E-03  (-0.1869028E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0024320 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -505.05845540
  -exchange      EXHF   =        26.47684029
  -V(xc)+E(xc)   XCENC  =       -66.89807527
  PAW double counting   =     82705.02109168   -82624.25989056
  entropy T*S    EENTRO =        -0.00069228
  eigenvalues    EBANDS =       -34.63124750
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92897856 eV

  energy without entropy =      -10.92828628  energy(sigma->0) =      -10.92874780
  exchange ACFDT corr.  =        -0.00257686  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3771: real time      0.3783
    SETDIJ:  cpu time      0.7677: real time      0.7691
    TRIAL :  cpu time    135.1771: real time    135.6623
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    136.4017: real time    136.8898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409653E-03  (-0.1146876E-03)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0024306 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -504.96870885
  -exchange      EXHF   =        26.47596943
  -V(xc)+E(xc)   XCENC  =       -66.89835319
  PAW double counting   =     82709.93395846   -82629.17275848
  entropy T*S    EENTRO =        -0.00069618
  eigenvalues    EBANDS =       -34.71998134
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92911953 eV

  energy without entropy =      -10.92842335  energy(sigma->0) =      -10.92888747
  exchange ACFDT corr.  =        -0.00257763  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3815
    SETDIJ:  cpu time      0.7711: real time      0.7724
    TRIAL :  cpu time    134.7098: real time    135.2167
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    135.9398: real time    136.4495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8394390E-04  (-0.5768093E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0024289 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -504.97622069
  -exchange      EXHF   =        26.47568093
  -V(xc)+E(xc)   XCENC  =       -66.89843721
  PAW double counting   =     82717.05455076   -82636.29335752
  entropy T*S    EENTRO =        -0.00069974
  eigenvalues    EBANDS =       -34.71217030
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92920347 eV

  energy without entropy =      -10.92850373  energy(sigma->0) =      -10.92897022
  exchange ACFDT corr.  =        -0.00258030  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3796
    SETDIJ:  cpu time      0.7693: real time      0.7707
    TRIAL :  cpu time    135.1678: real time    135.6792
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.3941: real time    136.9085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4205846E-04  (-0.2745725E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0024264 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -505.02499961
  -exchange      EXHF   =        26.47578460
  -V(xc)+E(xc)   XCENC  =       -66.89839023
  PAW double counting   =     82727.07257651   -82646.31144248
  entropy T*S    EENTRO =        -0.00070296
  eigenvalues    EBANDS =       -34.66352132
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92924553 eV

  energy without entropy =      -10.92854257  energy(sigma->0) =      -10.92901121
  exchange ACFDT corr.  =        -0.00258331  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3780: real time      0.3793
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    134.8365: real time    135.3487
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0763: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.0626: real time    136.5776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941107E-04  (-0.1360094E-04)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0024227 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -505.05406392
  -exchange      EXHF   =        26.47594116
  -V(xc)+E(xc)   XCENC  =       -66.89832712
  PAW double counting   =     82737.83513440   -82657.07401352
  entropy T*S    EENTRO =        -0.00070619
  eigenvalues    EBANDS =       -34.63467971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92926494 eV

  energy without entropy =      -10.92855876  energy(sigma->0) =      -10.92902955
  exchange ACFDT corr.  =        -0.00258545  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3780: real time      0.3793
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    134.8977: real time    135.3979
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.1221: real time    136.6252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052809E-04  (-0.8635843E-05)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0024185 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -505.05066150
  -exchange      EXHF   =        26.47598635
  -V(xc)+E(xc)   XCENC  =       -66.89830484
  PAW double counting   =     82748.40829622   -82667.64720926
  entropy T*S    EENTRO =        -0.00070975
  eigenvalues    EBANDS =       -34.63812297
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92927547 eV

  energy without entropy =      -10.92856572  energy(sigma->0) =      -10.92903888
  exchange ACFDT corr.  =        -0.00258678  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3778: real time      0.3790
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    135.1544: real time    135.6563
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.3852: real time    135.8879
    CHARGE:  cpu time      0.0762: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    271.7638: real time    272.7712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6593892E-05  (-0.4971032E-05)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0024145 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.51201358
  -Hartree energ DENC   =      -505.03569127
  -exchange      EXHF   =        26.47591124
  -V(xc)+E(xc)   XCENC  =       -66.89831284
  PAW double counting   =     82758.07262155   -82677.31151030
  entropy T*S    EENTRO =        -0.00071352
  eigenvalues    EBANDS =       -34.65307574
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92928206 eV

  energy without entropy =      -10.92856854  energy(sigma->0) =      -10.92904422
  exchange ACFDT corr.  =        -0.00258806  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1059


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3737       2 -70.4159       3 -70.4142       4 -70.3777
 
 
 
 E-fermi :   2.6660     XC(G=0):  -4.7798     alpha+bet : -8.1680

 Fermi energy:         2.6659728948

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2     -10.0391      1.00000
      3      -7.9842      1.00000
      4      -5.2192      1.00000
      5      -1.8966      1.00000
      6       2.0650      1.00009
      7       4.5235     -0.00000
      8       6.5223     -0.00000
      9       6.7185     -0.00000
     10      10.8473      0.00000
     11      10.8542      0.00000
     12      15.5734      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0940      1.00000
      2      -9.7908      1.00000
      3      -7.7339      1.00000
      4      -4.9643      1.00000
      5      -1.6466      1.00000
      6       2.3106      1.01555
      7       4.7345     -0.00000
      8       6.7285     -0.00000
      9       6.9191     -0.00000
     10      10.9830      0.00000
     11      11.0300      0.00000
     12      12.3451      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0940      1.00000
      2      -9.7908      1.00000
      3      -7.7339      1.00000
      4      -4.9643      1.00000
      5      -1.6466      1.00000
      6       2.3106      1.01555
      7       4.7345     -0.00000
      8       6.7285     -0.00000
      9       6.9191     -0.00000
     10      10.9830      0.00000
     11      11.0300      0.00000
     12      12.3451      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0940      1.00000
      2      -9.7908      1.00000
      3      -7.7339      1.00000
      4      -4.9643      1.00000
      5      -1.6466      1.00000
      6       2.3106      1.01555
      7       4.7345     -0.00000
      8       6.7285     -0.00000
      9       6.9191     -0.00000
     10      10.9830      0.00000
     11      11.0300      0.00000
     12      12.3451      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -9.0454      1.00000
      3      -6.9830      1.00000
      4      -4.2020      1.00000
      5      -0.9007      1.00000
      6       3.0123     -0.01699
      7       5.3485     -0.00000
      8       7.2798     -0.00000
      9       7.4578     -0.00000
     10       8.6079      0.00000
     11       9.4477      0.00000
     12      11.1720      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -9.0454      1.00000
      3      -6.9830      1.00000
      4      -4.2020      1.00000
      5      -0.9007      1.00000
      6       3.0123     -0.01699
      7       5.3485     -0.00000
      8       7.2798     -0.00000
      9       7.4578     -0.00000
     10       8.6078      0.00000
     11       9.4477      0.00000
     12      11.1720      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -9.0454      1.00000
      3      -6.9830      1.00000
      4      -4.2020      1.00000
      5      -0.9007      1.00000
      6       3.0123     -0.01699
      7       5.3485     -0.00000
      8       7.2798     -0.00000
      9       7.4578     -0.00000
     10       8.6079      0.00000
     11       9.4477      0.00000
     12      11.1720      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1071      1.00000
      2      -7.8012      1.00000
      3      -5.7299      1.00000
      4      -2.9396      1.00000
      5       0.3181      1.00000
      6       3.8640     -0.00000
      7       4.7961     -0.00000
      8       5.8341     -0.00000
      9       6.4694     -0.00000
     10       7.6431     -0.00000
     11       8.3880      0.00000
     12       8.6666      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1071      1.00000
      2      -7.8012      1.00000
      3      -5.7299      1.00000
      4      -2.9396      1.00000
      5       0.3181      1.00000
      6       3.8640     -0.00000
      7       4.7961     -0.00000
      8       5.8341     -0.00000
      9       6.4694     -0.00000
     10       7.6431     -0.00000
     11       8.3880      0.00000
     12       8.6671      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1071      1.00000
      2      -7.8012      1.00000
      3      -5.7299      1.00000
      4      -2.9396      1.00000
      5       0.3181      1.00000
      6       3.8640     -0.00000
      7       4.7961     -0.00000
      8       5.8341     -0.00000
      9       6.4694     -0.00000
     10       7.6431     -0.00000
     11       8.3880      0.00000
     12       8.6669      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3622      1.00000
      2      -6.0548      1.00000
      3      -3.9755      1.00000
      4      -1.2313      1.00000
      5       0.7952      1.00000
      6       1.9828      1.00001
      7       2.5364      0.93934
      8       4.2810     -0.00000
      9       5.7832     -0.00000
     10       6.8435     -0.00000
     11       7.9005     -0.00000
     12       9.9977      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3622      1.00000
      2      -6.0548      1.00000
      3      -3.9755      1.00000
      4      -1.2313      1.00000
      5       0.7952      1.00000
      6       1.9828      1.00001
      7       2.5364      0.93934
      8       4.2810     -0.00000
      9       5.7832     -0.00000
     10       6.8435     -0.00000
     11       7.9005     -0.00000
     12      10.0411      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3622      1.00000
      2      -6.0548      1.00000
      3      -3.9755      1.00000
      4      -1.2313      1.00000
      5       0.7952      1.00000
      6       1.9828      1.00001
      7       2.5364      0.93934
      8       4.2810     -0.00000
      9       5.7832     -0.00000
     10       6.8435     -0.00000
     11       7.9005     -0.00000
     12      10.1219      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1089      1.00000
      2      -3.8106      1.00000
      3      -2.3640      1.00000
      4      -1.8330      1.00000
      5      -1.0048      1.00000
      6       0.9286      1.00000
      7       1.5236      1.00000
      8       3.8862     -0.00000
      9       4.2871     -0.00000
     10       6.7640     -0.00000
     11       7.6859     -0.00000
     12       9.8177      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1089      1.00000
      2      -3.8106      1.00000
      3      -2.3640      1.00000
      4      -1.8330      1.00000
      5      -1.0048      1.00000
      6       0.9286      1.00000
      7       1.5236      1.00000
      8       3.8862     -0.00000
      9       4.2871     -0.00000
     10       6.7640     -0.00000
     11       7.6859     -0.00000
     12       9.8177      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1089      1.00000
      2      -3.8106      1.00000
      3      -2.3640      1.00000
      4      -1.8330      1.00000
      5      -1.0048      1.00000
      6       0.9286      1.00000
      7       1.5236      1.00000
      8       3.8862     -0.00000
      9       4.2871     -0.00000
     10       6.7640     -0.00000
     11       7.6859     -0.00000
     12       9.8177      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5978      1.00000
      2      -9.2939      1.00000
      3      -7.2334      1.00000
      4      -4.4557      1.00000
      5      -1.1485      1.00000
      6       2.7846      0.08076
      7       5.1493     -0.00000
      8       7.1300     -0.00000
      9       7.3016     -0.00000
     10      10.4437      0.00000
     11      10.4615      0.00000
     12      11.1759      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5978      1.00000
      2      -9.2939      1.00000
      3      -7.2334      1.00000
      4      -4.4557      1.00000
      5      -1.1485      1.00000
      6       2.7846      0.08076
      7       5.1493     -0.00000
      8       7.1300     -0.00000
      9       7.3016     -0.00000
     10      10.4438      0.00000
     11      10.4614      0.00000
     12      11.2596      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5978      1.00000
      2      -9.2939      1.00000
      3      -7.2334      1.00000
      4      -4.4557      1.00000
      5      -1.1485      1.00000
      6       2.7846      0.08076
      7       5.1493     -0.00000
      8       7.1300     -0.00000
      9       7.3016     -0.00000
     10      10.4437      0.00000
     11      10.4615      0.00000
     12      11.1828      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
      7       5.8562     -0.00000
      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2637      0.00000
     12       9.1512      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
      7       5.8562     -0.00000
      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2638      0.00000
     12       9.1491      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
      7       5.8562     -0.00000
      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2637      0.00000
     12       9.1512      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
      7       5.8562     -0.00000
      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2637      0.00000
     12       9.1512      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
      7       5.8562     -0.00000
      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2637      0.00000
     12       9.1512      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
      7       5.8562     -0.00000
      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2637      0.00000
     12       9.1512      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
      6       2.8858     -0.03277
      7       4.1326     -0.00000
      8       5.2055     -0.00000
      9       6.0573     -0.00000
     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
      6       2.8858     -0.03277
      7       4.1326     -0.00000
      8       5.2055     -0.00000
      9       6.0573     -0.00000
     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
      6       2.8858     -0.03277
      7       4.1326     -0.00000
      8       5.2055     -0.00000
      9       6.0573     -0.00000
     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
      6       2.8858     -0.03277
      7       4.1326     -0.00000
      8       5.2055     -0.00000
      9       6.0573     -0.00000
     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
      6       2.8858     -0.03277
      7       4.1326     -0.00000
      8       5.2055     -0.00000
      9       6.0573     -0.00000
     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
      6       2.8858     -0.03277
      7       4.1326     -0.00000
      8       5.2055     -0.00000
      9       6.0573     -0.00000
     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
      4      -0.7307      1.00000
      5      -0.0473      1.00000
      6       1.0038      1.00000
      7       2.8372     -0.00331
      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2882      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
      4      -0.7307      1.00000
      5      -0.0473      1.00000
      6       1.0038      1.00000
      7       2.8372     -0.00331
      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2882      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
      4      -0.7307      1.00000
      5      -0.0473      1.00000
      6       1.0038      1.00000
      7       2.8372     -0.00330
      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2882      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
      4      -0.7307      1.00000
      5      -0.0473      1.00000
      6       1.0038      1.00000
      7       2.8372     -0.00331
      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2882      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
      4      -0.7307      1.00000
      5      -0.0473      1.00000
      6       1.0038      1.00000
      7       2.8372     -0.00330
      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2882      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
      4      -0.7307      1.00000
      5      -0.0473      1.00000
      6       1.0038      1.00000
      7       2.8372     -0.00331
      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2882      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.5743      1.00000
      3      -2.3872      1.00000
      4      -2.2969      1.00000
      5      -0.5660      1.00000
      6       0.2767      1.00000
      7       2.5046      0.99129
      8       2.8926     -0.03414
      9       5.3704     -0.00000
     10       5.8649     -0.00000
     11       6.9834     -0.00000
     12       8.1039     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.5743      1.00000
      3      -2.3872      1.00000
      4      -2.2969      1.00000
      5      -0.5660      1.00000
      6       0.2767      1.00000
      7       2.5046      0.99129
      8       2.8926     -0.03414
      9       5.3704     -0.00000
     10       5.8649     -0.00000
     11       6.9834     -0.00000
     12       8.1039     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.5743      1.00000
      3      -2.3872      1.00000
      4      -2.2969      1.00000
      5      -0.5660      1.00000
      6       0.2767      1.00000
      7       2.5046      0.99129
      8       2.8926     -0.03414
      9       5.3704     -0.00000
     10       5.8649     -0.00000
     11       6.9834     -0.00000
     12       8.1039     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3611      1.00000
      2      -7.0544      1.00000
      3      -4.9792      1.00000
      4      -2.1897      1.00000
      5       1.0352      1.00000
      6       4.3992     -0.00000
      7       5.1012     -0.00000
      8       5.6429     -0.00000
      9       6.3740     -0.00000
     10       6.5494     -0.00000
     11       7.1314     -0.00000
     12       8.0115     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3611      1.00000
      2      -7.0544      1.00000
      3      -4.9792      1.00000
      4      -2.1897      1.00000
      5       1.0352      1.00000
      6       4.3992     -0.00000
      7       5.1012     -0.00000
      8       5.6429     -0.00000
      9       6.3740     -0.00000
     10       6.5494     -0.00000
     11       7.1314     -0.00000
     12       8.0115     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3611      1.00000
      2      -7.0544      1.00000
      3      -4.9792      1.00000
      4      -2.1897      1.00000
      5       1.0352      1.00000
      6       4.3992     -0.00000
      7       5.1012     -0.00000
      8       5.6429     -0.00000
      9       6.3740     -0.00000
     10       6.5494     -0.00000
     11       7.1314     -0.00000
     12       8.0115     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3698     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63214
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3698     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63214
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3698     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6144      1.00000
      2      -3.3175      1.00000
      3      -1.2762      1.00000
      4       0.6743      1.00000
      5       0.7544      1.00000
      6       1.3316      1.00000
      7       2.1390      1.00062
      8       2.5790      0.83104
      9       4.0077     -0.00000
     10       4.7290     -0.00000
     11       4.9301     -0.00000
     12       6.8571     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6144      1.00000
      2      -3.3175      1.00000
      3      -1.2762      1.00000
      4       0.6743      1.00000
      5       0.7544      1.00000
      6       1.3316      1.00000
      7       2.1390      1.00062
      8       2.5790      0.83105
      9       4.0077     -0.00000
     10       4.7290     -0.00000
     11       4.9301     -0.00000
     12       6.8584     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6144      1.00000
      2      -3.3175      1.00000
      3      -1.2762      1.00000
      4       0.6743      1.00000
      5       0.7544      1.00000
      6       1.3316      1.00000
      7       2.1390      1.00062
      8       2.5790      0.83104
      9       4.0077     -0.00000
     10       4.7290     -0.00000
     11       4.9301     -0.00000
     12       6.8602     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1588      1.00000
      2      -2.0792      1.00000
      3      -0.9065      1.00000
      4      -0.8615      1.00000
      5       0.5640      1.00000
      6       0.7527      1.00000
      7       1.6348      1.00000
      8       1.8435      1.00000
      9       3.9921     -0.00000
     10       4.3147     -0.00000
     11       4.7068     -0.00000
     12       6.7710     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1588      1.00000
      2      -2.0792      1.00000
      3      -0.9065      1.00000
      4      -0.8615      1.00000
      5       0.5640      1.00000
      6       0.7527      1.00000
      7       1.6348      1.00000
      8       1.8435      1.00000
      9       3.9921     -0.00000
     10       4.3147     -0.00000
     11       4.7068     -0.00000
     12       6.7710     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1588      1.00000
      2      -2.0792      1.00000
      3      -0.9065      1.00000
      4      -0.8615      1.00000
      5       0.5640      1.00000
      6       0.7527      1.00000
      7       1.6348      1.00000
      8       1.8435      1.00000
      9       3.9921     -0.00000
     10       4.3147     -0.00000
     11       4.7068     -0.00000
     12       6.7710     -0.00000
 Fermi energy:         2.6659728948

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3420      1.00000
      2     -10.0391      1.00000
      3      -7.9842      1.00000
      4      -5.2192      1.00000
      5      -1.8966      1.00000
      6       2.0650      1.00009
      7       4.5235     -0.00000
      8       6.5223     -0.00000
      9       6.7185     -0.00000
     10      10.8473      0.00000
     11      10.8542      0.00000
     12      15.5729      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0940      1.00000
      2      -9.7908      1.00000
      3      -7.7339      1.00000
      4      -4.9643      1.00000
      5      -1.6466      1.00000
      6       2.3106      1.01555
      7       4.7345     -0.00000
      8       6.7285     -0.00000
      9       6.9191     -0.00000
     10      10.9830      0.00000
     11      11.0300      0.00000
     12      12.3451      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0940      1.00000
      2      -9.7908      1.00000
      3      -7.7339      1.00000
      4      -4.9643      1.00000
      5      -1.6466      1.00000
      6       2.3106      1.01555
      7       4.7345     -0.00000
      8       6.7285     -0.00000
      9       6.9191     -0.00000
     10      10.9830      0.00000
     11      11.0300      0.00000
     12      12.3451      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0940      1.00000
      2      -9.7908      1.00000
      3      -7.7339      1.00000
      4      -4.9643      1.00000
      5      -1.6466      1.00000
      6       2.3106      1.01555
      7       4.7345     -0.00000
      8       6.7285     -0.00000
      9       6.9191     -0.00000
     10      10.9830      0.00000
     11      11.0300      0.00000
     12      12.3451      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -9.0454      1.00000
      3      -6.9830      1.00000
      4      -4.2020      1.00000
      5      -0.9008      1.00000
      6       3.0123     -0.01699
      7       5.3485     -0.00000
      8       7.2798     -0.00000
      9       7.4578     -0.00000
     10       8.6079      0.00000
     11       9.4477      0.00000
     12      11.1720      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -9.0454      1.00000
      3      -6.9830      1.00000
      4      -4.2020      1.00000
      5      -0.9008      1.00000
      6       3.0123     -0.01699
      7       5.3485     -0.00000
      8       7.2798     -0.00000
      9       7.4578     -0.00000
     10       8.6078      0.00000
     11       9.4477      0.00000
     12      11.1720      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -9.0454      1.00000
      3      -6.9830      1.00000
      4      -4.2020      1.00000
      5      -0.9008      1.00000
      6       3.0123     -0.01699
      7       5.3485     -0.00000
      8       7.2798     -0.00000
      9       7.4578     -0.00000
     10       8.6079      0.00000
     11       9.4477      0.00000
     12      11.1720      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1071      1.00000
      2      -7.8012      1.00000
      3      -5.7299      1.00000
      4      -2.9396      1.00000
      5       0.3181      1.00000
      6       3.8640     -0.00000
      7       4.7961     -0.00000
      8       5.8341     -0.00000
      9       6.4694     -0.00000
     10       7.6431     -0.00000
     11       8.3880      0.00000
     12       8.6663      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1071      1.00000
      2      -7.8012      1.00000
      3      -5.7299      1.00000
      4      -2.9396      1.00000
      5       0.3181      1.00000
      6       3.8640     -0.00000
      7       4.7961     -0.00000
      8       5.8341     -0.00000
      9       6.4694     -0.00000
     10       7.6431     -0.00000
     11       8.3880      0.00000
     12       8.6662      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1071      1.00000
      2      -7.8012      1.00000
      3      -5.7299      1.00000
      4      -2.9396      1.00000
      5       0.3181      1.00000
      6       3.8640     -0.00000
      7       4.7961     -0.00000
      8       5.8341     -0.00000
      9       6.4694     -0.00000
     10       7.6431     -0.00000
     11       8.3880      0.00000
     12       8.6663      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3622      1.00000
      2      -6.0548      1.00000
      3      -3.9755      1.00000
      4      -1.2313      1.00000
      5       0.7952      1.00000
      6       1.9828      1.00001
      7       2.5364      0.93935
      8       4.2810     -0.00000
      9       5.7832     -0.00000
     10       6.8435     -0.00000
     11       7.9005     -0.00000
     12       9.7788      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3622      1.00000
      2      -6.0548      1.00000
      3      -3.9755      1.00000
      4      -1.2313      1.00000
      5       0.7952      1.00000
      6       1.9828      1.00001
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      8       4.2810     -0.00000
      9       5.7832     -0.00000
     10       6.8435     -0.00000
     11       7.9005     -0.00000
     12       9.9952      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3622      1.00000
      2      -6.0548      1.00000
      3      -3.9755      1.00000
      4      -1.2313      1.00000
      5       0.7952      1.00000
      6       1.9828      1.00001
      7       2.5364      0.93935
      8       4.2810     -0.00000
      9       5.7832     -0.00000
     10       6.8435     -0.00000
     11       7.9005     -0.00000
     12       9.8420      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1089      1.00000
      2      -3.8106      1.00000
      3      -2.3640      1.00000
      4      -1.8330      1.00000
      5      -1.0048      1.00000
      6       0.9286      1.00000
      7       1.5236      1.00000
      8       3.8862     -0.00000
      9       4.2871     -0.00000
     10       6.7640     -0.00000
     11       7.6859     -0.00000
     12       9.8177      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1089      1.00000
      2      -3.8106      1.00000
      3      -2.3640      1.00000
      4      -1.8330      1.00000
      5      -1.0048      1.00000
      6       0.9286      1.00000
      7       1.5236      1.00000
      8       3.8862     -0.00000
      9       4.2871     -0.00000
     10       6.7640     -0.00000
     11       7.6859     -0.00000
     12       9.8177      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1089      1.00000
      2      -3.8106      1.00000
      3      -2.3640      1.00000
      4      -1.8330      1.00000
      5      -1.0048      1.00000
      6       0.9286      1.00000
      7       1.5236      1.00000
      8       3.8862     -0.00000
      9       4.2871     -0.00000
     10       6.7640     -0.00000
     11       7.6859     -0.00000
     12       9.8177      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5978      1.00000
      2      -9.2939      1.00000
      3      -7.2334      1.00000
      4      -4.4557      1.00000
      5      -1.1485      1.00000
      6       2.7846      0.08076
      7       5.1493     -0.00000
      8       7.1300     -0.00000
      9       7.3016     -0.00000
     10      10.4437      0.00000
     11      10.4615      0.00000
     12      11.1772      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5978      1.00000
      2      -9.2939      1.00000
      3      -7.2334      1.00000
      4      -4.4557      1.00000
      5      -1.1485      1.00000
      6       2.7846      0.08077
      7       5.1493     -0.00000
      8       7.1300     -0.00000
      9       7.3016     -0.00000
     10      10.4437      0.00000
     11      10.4615      0.00000
     12      11.1761      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5978      1.00000
      2      -9.2939      1.00000
      3      -7.2334      1.00000
      4      -4.4557      1.00000
      5      -1.1485      1.00000
      6       2.7846      0.08076
      7       5.1493     -0.00000
      8       7.1300     -0.00000
      9       7.3016     -0.00000
     10      10.4437      0.00000
     11      10.4615      0.00000
     12      11.1817      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
      7       5.8562     -0.00000
      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2626      0.00000
     12       9.1320      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
      4      -3.4431      1.00000
      5      -0.1623      1.00000
      6       3.6592     -0.00000
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      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2626      0.00000
     12       9.1340      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
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      5      -0.1623      1.00000
      6       3.6592     -0.00000
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      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2626      0.00000
     12       9.1333      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
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      5      -0.1623      1.00000
      6       3.6592     -0.00000
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      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2626      0.00000
     12       9.1320      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
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      5      -0.1623      1.00000
      6       3.6592     -0.00000
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      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2626      0.00000
     12       9.1318      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6045      1.00000
      2      -8.2993      1.00000
      3      -6.2317      1.00000
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      5      -0.1623      1.00000
      6       3.6592     -0.00000
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      8       6.7018     -0.00000
      9       7.7154     -0.00000
     10       7.9461     -0.00000
     11       8.2626      0.00000
     12       9.1325      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
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     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
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      5       1.2215      1.00000
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      9       6.0573     -0.00000
     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
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      5       1.2215      1.00000
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     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
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      5       1.2215      1.00000
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     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
      5       1.2215      1.00000
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      8       5.2055     -0.00000
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     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1114      1.00000
      2      -6.8044      1.00000
      3      -4.7276      1.00000
      4      -1.9437      1.00000
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      8       5.2055     -0.00000
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     10       7.2223     -0.00000
     11       7.8529     -0.00000
     12       8.4654      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
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      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2879      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
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     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2879      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
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      8       3.4021     -0.00000
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     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2879      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
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      5      -0.0473      1.00000
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      8       3.4021     -0.00000
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     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2879      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
      4      -0.7307      1.00000
      5      -0.0473      1.00000
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      8       3.4021     -0.00000
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     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2880      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1126      1.00000
      2      -4.8072      1.00000
      3      -2.7368      1.00000
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      5      -0.0473      1.00000
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      8       3.4021     -0.00000
      9       5.3988     -0.00000
     10       6.6680     -0.00000
     11       7.3450     -0.00000
     12       8.2879      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.5743      1.00000
      3      -2.3872      1.00000
      4      -2.2969      1.00000
      5      -0.5660      1.00000
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      8       2.8926     -0.03414
      9       5.3704     -0.00000
     10       5.8649     -0.00000
     11       6.9834     -0.00000
     12       8.1039     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.5743      1.00000
      3      -2.3872      1.00000
      4      -2.2969      1.00000
      5      -0.5660      1.00000
      6       0.2767      1.00000
      7       2.5046      0.99130
      8       2.8926     -0.03414
      9       5.3704     -0.00000
     10       5.8649     -0.00000
     11       6.9834     -0.00000
     12       8.1039     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.5743      1.00000
      3      -2.3872      1.00000
      4      -2.2969      1.00000
      5      -0.5660      1.00000
      6       0.2767      1.00000
      7       2.5046      0.99130
      8       2.8926     -0.03414
      9       5.3704     -0.00000
     10       5.8649     -0.00000
     11       6.9834     -0.00000
     12       8.1039     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3611      1.00000
      2      -7.0544      1.00000
      3      -4.9792      1.00000
      4      -2.1897      1.00000
      5       1.0352      1.00000
      6       4.3992     -0.00000
      7       5.1012     -0.00000
      8       5.6429     -0.00000
      9       6.3740     -0.00000
     10       6.5494     -0.00000
     11       7.1314     -0.00000
     12       8.0115     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3611      1.00000
      2      -7.0544      1.00000
      3      -4.9792      1.00000
      4      -2.1897      1.00000
      5       1.0352      1.00000
      6       4.3992     -0.00000
      7       5.1012     -0.00000
      8       5.6429     -0.00000
      9       6.3740     -0.00000
     10       6.5494     -0.00000
     11       7.1314     -0.00000
     12       8.0115     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3611      1.00000
      2      -7.0544      1.00000
      3      -4.9792      1.00000
      4      -2.1897      1.00000
      5       1.0352      1.00000
      6       4.3992     -0.00000
      7       5.1012     -0.00000
      8       5.6429     -0.00000
      9       6.3740     -0.00000
     10       6.5494     -0.00000
     11       7.1314     -0.00000
     12       8.0115     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
      9       4.8001     -0.00000
     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6150      1.00000
      2      -5.3084      1.00000
      3      -3.2309      1.00000
      4      -0.5079      1.00000
      5       1.5037      1.00000
      6       2.6341      0.63215
      7       3.2023     -0.00049
      8       4.2511     -0.00000
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     10       5.5664     -0.00000
     11       6.6420     -0.00000
     12       7.3699     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3623      1.00000
      2      -3.0695      1.00000
      3      -1.6268      1.00000
      4      -1.1130      1.00000
      5      -0.2779      1.00000
      6       1.6227      1.00000
      7       2.1409      1.00066
      8       3.5561     -0.00000
      9       4.4662     -0.00000
     10       5.0860     -0.00000
     11       5.4823     -0.00000
     12       7.0990     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6144      1.00000
      2      -3.3175      1.00000
      3      -1.2762      1.00000
      4       0.6743      1.00000
      5       0.7544      1.00000
      6       1.3316      1.00000
      7       2.1390      1.00062
      8       2.5790      0.83105
      9       4.0077     -0.00000
     10       4.7290     -0.00000
     11       4.9301     -0.00000
     12       6.8579     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6144      1.00000
      2      -3.3175      1.00000
      3      -1.2762      1.00000
      4       0.6743      1.00000
      5       0.7544      1.00000
      6       1.3316      1.00000
      7       2.1390      1.00062
      8       2.5790      0.83105
      9       4.0077     -0.00000
     10       4.7290     -0.00000
     11       4.9301     -0.00000
     12       6.8570     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6144      1.00000
      2      -3.3175      1.00000
      3      -1.2762      1.00000
      4       0.6743      1.00000
      5       0.7544      1.00000
      6       1.3316      1.00000
      7       2.1390      1.00062
      8       2.5790      0.83105
      9       4.0077     -0.00000
     10       4.7290     -0.00000
     11       4.9301     -0.00000
     12       6.8570     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1588      1.00000
      2      -2.0792      1.00000
      3      -0.9065      1.00000
      4      -0.8615      1.00000
      5       0.5640      1.00000
      6       0.7527      1.00000
      7       1.6348      1.00000
      8       1.8435      1.00000
      9       3.9921     -0.00000
     10       4.3147     -0.00000
     11       4.7068     -0.00000
     12       6.7710     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1588      1.00000
      2      -2.0792      1.00000
      3      -0.9065      1.00000
      4      -0.8615      1.00000
      5       0.5640      1.00000
      6       0.7527      1.00000
      7       1.6348      1.00000
      8       1.8435      1.00000
      9       3.9921     -0.00000
     10       4.3147     -0.00000
     11       4.7068     -0.00000
     12       6.7710     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1588      1.00000
      2      -2.0792      1.00000
      3      -0.9065      1.00000
      4      -0.8615      1.00000
      5       0.5640      1.00000
      6       0.7527      1.00000
      7       1.6348      1.00000
      8       1.8435      1.00000
      9       3.9921     -0.00000
     10       4.3147     -0.00000
     11       4.7068     -0.00000
     12       6.7710     -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
117.872 -62.943  -0.000  -0.320   0.000   0.000   0.013  -0.000
-62.943  33.612   0.000   0.161  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.091   0.000  -0.000  -0.324  -0.000   0.000
 -0.320   0.161   0.000   1.645  -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  -0.006  -0.000  -0.253   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0007
    FORHF :  cpu time     98.6595: real time     99.0159
    FORNL :  cpu time      0.0454: real time      0.0455
    FORCOR:  cpu time      1.1424: real time      1.1449
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.406E-05 0.580E-06 0.155E+03   0.422E-13 0.246E-13 -.154E+03   -.431E-05 -.590E-06 -.944E+00
   -.377E-06 -.178E-05 0.510E+02   -.125E-12 -.787E-13 -.515E+02   0.652E-06 0.187E-05 0.512E+00
   0.924E-06 0.422E-05 -.511E+02   0.134E-12 0.819E-13 0.516E+02   -.118E-05 -.512E-05 -.488E+00
   0.281E-05 0.745E-05 -.155E+03   -.467E-13 -.284E-13 0.154E+03   -.444E-05 -.822E-05 0.920E+00
 -----------------------------------------------------------------------------------------------
   0.679E-05 0.105E-04 -.824E-02   0.416E-14 -.674E-15 -.284E-13   -.928E-05 -.121E-04 0.347E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.037335
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.020275
      2.85746      1.64976      4.68241         0.000001     -0.000000     -0.004177
      0.00000      0.00000      7.02035        -0.000001     -0.000000      0.021237
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000002     -0.008297


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92928206 eV

  energy  without entropy=      -10.92856854  energy(sigma->0) =      -10.92904422
 
 d Force = 0.6787860E-04[ 0.772E-04, 0.586E-04]  d Energy = 0.8076359E-04-0.129E-04
 d Force = 0.8314185E+00[ 0.831E+00, 0.832E+00]  d Ewald  = 0.8314185E+00-0.166E-07


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


    POTLOK:  cpu time      1.1477: real time      1.1502


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




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


    WAVPRE:  cpu time      0.0032: real time      0.0638
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0297
    POTLOK:  cpu time      1.1489: real time      1.1515
    EDDIAG:  cpu time    135.3085: real time    135.8163
    CHARGE:  cpu time      0.0762: real time      0.0764
 writing wavefunctions
     LOOP+:  cpu time   1463.0678: real time   1468.7233


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


    POTLOK:  cpu time      0.3764: real time      0.3776
    SETDIJ:  cpu time      0.7698: real time      0.7711
    TRIAL :  cpu time    134.9914: real time    135.4906
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.2194: real time    136.7630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2023082E-02  (-0.1287734E-02)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0025262 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -504.02303776
  -exchange      EXHF   =        26.46950034
  -V(xc)+E(xc)   XCENC  =       -66.90032004
  PAW double counting   =     82691.85068651   -82611.08899212
  entropy T*S    EENTRO =        -0.00073988
  eigenvalues    EBANDS =       -33.99531706
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92725239 eV

  energy without entropy =      -10.92651251  energy(sigma->0) =      -10.92700576
  exchange ACFDT corr.  =        -0.00254988  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3793: real time      0.3806
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    135.1249: real time    135.6227
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.3506: real time    136.8512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9314876E-03  (-0.7287665E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0025198 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.51325561
  -exchange      EXHF   =        26.46630842
  -V(xc)+E(xc)   XCENC  =       -66.90140999
  PAW double counting   =     82688.18454624   -82607.42275931
  entropy T*S    EENTRO =        -0.00075744
  eigenvalues    EBANDS =       -34.50182241
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92818387 eV

  energy without entropy =      -10.92742643  energy(sigma->0) =      -10.92793139
  exchange ACFDT corr.  =        -0.00255448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3799
    SETDIJ:  cpu time      0.7712: real time      0.7725
    TRIAL :  cpu time    134.5148: real time    135.0102
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    135.7433: real time    136.2415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4784082E-03  (-0.4318013E-03)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0025210 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.16813157
  -exchange      EXHF   =        26.46370203
  -V(xc)+E(xc)   XCENC  =       -66.90228548
  PAW double counting   =     82687.30267186   -82606.54081977
  entropy T*S    EENTRO =        -0.00076042
  eigenvalues    EBANDS =       -34.84399057
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92866228 eV

  energy without entropy =      -10.92790186  energy(sigma->0) =      -10.92840881
  exchange ACFDT corr.  =        -0.00256122  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3776: real time      0.3789
    SETDIJ:  cpu time      0.7665: real time      0.7678
    TRIAL :  cpu time    134.6857: real time    135.1791
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    135.9086: real time    136.4048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3310578E-03  (-0.2820679E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0025248 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.19957971
  -exchange      EXHF   =        26.46310331
  -V(xc)+E(xc)   XCENC  =       -66.90247652
  PAW double counting   =     82691.75970103   -82610.99790546
  entropy T*S    EENTRO =        -0.00075750
  eigenvalues    EBANDS =       -34.81202424
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92899334 eV

  energy without entropy =      -10.92823584  energy(sigma->0) =      -10.92874084
  exchange ACFDT corr.  =        -0.00257033  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3779: real time      0.3791
    SETDIJ:  cpu time      0.7661: real time      0.7674
    TRIAL :  cpu time    134.9543: real time    135.4548
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.1770: real time    136.6803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916636E-03  (-0.9980761E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0025266 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.38497900
  -exchange      EXHF   =        26.46366962
  -V(xc)+E(xc)   XCENC  =       -66.90227318
  PAW double counting   =     82701.85338980   -82621.09168469
  entropy T*S    EENTRO =        -0.00075777
  eigenvalues    EBANDS =       -34.62749873
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92918500 eV

  energy without entropy =      -10.92842723  energy(sigma->0) =      -10.92893241
  exchange ACFDT corr.  =        -0.00256437  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3796
    SETDIJ:  cpu time      0.7698: real time      0.7711
    TRIAL :  cpu time    135.1191: real time    135.6184
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0762: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    136.3457: real time    136.8478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6564854E-04  (-0.5906433E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0025237 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.48970587
  -exchange      EXHF   =        26.46423834
  -V(xc)+E(xc)   XCENC  =       -66.90206551
  PAW double counting   =     82714.93747751   -82634.17581876
  entropy T*S    EENTRO =        -0.00076278
  eigenvalues    EBANDS =       -34.52356726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92925065 eV

  energy without entropy =      -10.92848787  energy(sigma->0) =      -10.92899639
  exchange ACFDT corr.  =        -0.00256544  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3780: real time      0.3792
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    134.8406: real time    135.3375
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.0661: real time    136.5658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4584495E-04  (-0.3822873E-04)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0025179 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.46835101
  -exchange      EXHF   =        26.46433122
  -V(xc)+E(xc)   XCENC  =       -66.90202023
  PAW double counting   =     82730.04754987   -82649.28594203
  entropy T*S    EENTRO =        -0.00077050
  eigenvalues    EBANDS =       -34.54505021
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92929650 eV

  energy without entropy =      -10.92852600  energy(sigma->0) =      -10.92903967
  exchange ACFDT corr.  =        -0.00256734  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3780: real time      0.3792
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    134.8623: real time    135.3617
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.0866: real time    136.5889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2686024E-04  (-0.1779325E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0025114 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.40479116
  -exchange      EXHF   =        26.46414321
  -V(xc)+E(xc)   XCENC  =       -66.90207250
  PAW double counting   =     82744.75592059   -82663.99428433
  entropy T*S    EENTRO =        -0.00077804
  eigenvalues    EBANDS =       -34.60841735
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932336 eV

  energy without entropy =      -10.92854531  energy(sigma->0) =      -10.92906401
  exchange ACFDT corr.  =        -0.00257030  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3779: real time      0.3791
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    135.1098: real time    135.6147
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.3339: real time    136.8416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384016E-04  (-0.1377813E-04)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0025052 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.37855065
  -exchange      EXHF   =        26.46400898
  -V(xc)+E(xc)   XCENC  =       -66.90210772
  PAW double counting   =     82758.47347454   -82677.71185012
  entropy T*S    EENTRO =        -0.00078406
  eigenvalues    EBANDS =       -34.63448284
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92933720 eV

  energy without entropy =      -10.92855314  energy(sigma->0) =      -10.92907584
  exchange ACFDT corr.  =        -0.00257376  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3787: real time      0.3800
    SETDIJ:  cpu time      0.7662: real time      0.7675
    TRIAL :  cpu time    134.8084: real time    135.3098
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.0319: real time    136.5362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105981E-04  (-0.7798228E-05)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0024998 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.39403906
  -exchange      EXHF   =        26.46398950
  -V(xc)+E(xc)   XCENC  =       -66.90210581
  PAW double counting   =     82770.73553554   -82689.97387521
  entropy T*S    EENTRO =        -0.00078865
  eigenvalues    EBANDS =       -34.61901781
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934826 eV

  energy without entropy =      -10.92855961  energy(sigma->0) =      -10.92908537
  exchange ACFDT corr.  =        -0.00257702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3788
    SETDIJ:  cpu time      0.7666: real time      0.7679
    TRIAL :  cpu time    134.6785: real time    135.1602
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.2313: real time    135.7259
    CHARGE:  cpu time      0.0761: real time      0.0764
    --------------------------------------------
      LOOP:  cpu time    271.1322: real time    272.1113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5576728E-05  (-0.3132695E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0024956 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.85151552
  -Hartree energ DENC   =      -503.41608641
  -exchange      EXHF   =        26.46397579
  -V(xc)+E(xc)   XCENC  =       -66.90209702
  PAW double counting   =     82781.29316726   -82700.53150869
  entropy T*S    EENTRO =        -0.00079227
  eigenvalues    EBANDS =       -34.59698721
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935383 eV

  energy without entropy =      -10.92856156  energy(sigma->0) =      -10.92908974
  exchange ACFDT corr.  =        -0.00257960  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0236


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3760       2 -70.4140       3 -70.4134       4 -70.3770
 
 
 
 E-fermi :   2.6659     XC(G=0):  -4.7820     alpha+bet : -8.1680

 Fermi energy:         2.6659077801

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3275      1.00000
      2     -10.0380      1.00000
      3      -7.9783      1.00000
      4      -5.2266      1.00000
      5      -1.8981      1.00000
      6       2.0498      1.00006
      7       4.5181     -0.00000
      8       6.5191     -0.00000
      9       6.7117     -0.00000
     10      10.8455      0.00000
     11      10.8475      0.00000
     12      15.5888      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0794      1.00000
      2      -9.7896      1.00000
      3      -7.7281      1.00000
      4      -4.9717      1.00000
      5      -1.6480      1.00000
      6       2.2957      1.01274
      7       4.7292     -0.00000
      8       6.7254     -0.00000
      9       6.9124     -0.00000
     10      10.9787      0.00000
     11      11.0273      0.00000
     12      12.3570      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0794      1.00000
      2      -9.7896      1.00000
      3      -7.7281      1.00000
      4      -4.9717      1.00000
      5      -1.6480      1.00000
      6       2.2957      1.01274
      7       4.7292     -0.00000
      8       6.7254     -0.00000
      9       6.9124     -0.00000
     10      10.9787      0.00000
     11      11.0273      0.00000
     12      12.3570      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0794      1.00000
      2      -9.7896      1.00000
      3      -7.7281      1.00000
      4      -4.9717      1.00000
      5      -1.6480      1.00000
      6       2.2957      1.01274
      7       4.7292     -0.00000
      8       6.7254     -0.00000
      9       6.9124     -0.00000
     10      10.9787      0.00000
     11      11.0273      0.00000
     12      12.3570      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3349      1.00000
      2      -9.0441      1.00000
      3      -6.9770      1.00000
      4      -4.2092      1.00000
      5      -0.9018      1.00000
      6       2.9986     -0.01995
      7       5.3436     -0.00000
      8       7.2785     -0.00000
      9       7.4527     -0.00000
     10       8.6187      0.00000
     11       9.4487      0.00000
     12      11.1758      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3349      1.00000
      2      -9.0441      1.00000
      3      -6.9770      1.00000
      4      -4.2092      1.00000
      5      -0.9018      1.00000
      6       2.9986     -0.01995
      7       5.3436     -0.00000
      8       7.2785     -0.00000
      9       7.4527     -0.00000
     10       8.6187      0.00000
     11       9.4487      0.00000
     12      11.1758      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3349      1.00000
      2      -9.0441      1.00000
      3      -6.9770      1.00000
      4      -4.2092      1.00000
      5      -0.9018      1.00000
      6       2.9986     -0.01995
      7       5.3436     -0.00000
      8       7.2785     -0.00000
      9       7.4527     -0.00000
     10       8.6187      0.00000
     11       9.4487      0.00000
     12      11.1758      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0923      1.00000
      2      -7.7999      1.00000
      3      -5.7236      1.00000
      4      -2.9465      1.00000
      5       0.3177      1.00000
      6       3.8614     -0.00000
      7       4.8003     -0.00000
      8       5.8343     -0.00000
      9       6.4660     -0.00000
     10       7.6492     -0.00000
     11       8.3848      0.00000
     12       8.6602      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0923      1.00000
      2      -7.7999      1.00000
      3      -5.7236      1.00000
      4      -2.9465      1.00000
      5       0.3177      1.00000
      6       3.8614     -0.00000
      7       4.8003     -0.00000
      8       5.8343     -0.00000
      9       6.4660     -0.00000
     10       7.6492     -0.00000
     11       8.3848      0.00000
     12       8.6603      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0923      1.00000
      2      -7.7999      1.00000
      3      -5.7236      1.00000
      4      -2.9465      1.00000
      5       0.3177      1.00000
      6       3.8614     -0.00000
      7       4.8003     -0.00000
      8       5.8343     -0.00000
      9       6.4660     -0.00000
     10       7.6492     -0.00000
     11       8.3848      0.00000
     12       8.6603      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3473      1.00000
      2      -6.0534      1.00000
      3      -3.9689      1.00000
      4      -1.2373      1.00000
      5       0.8086      1.00000
      6       1.9853      1.00001
      7       2.5358      0.94102
      8       4.2878     -0.00000
      9       5.7717     -0.00000
     10       6.8366     -0.00000
     11       7.8962     -0.00000
     12       9.9440      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3473      1.00000
      2      -6.0534      1.00000
      3      -3.9689      1.00000
      4      -1.2373      1.00000
      5       0.8086      1.00000
      6       1.9853      1.00001
      7       2.5358      0.94103
      8       4.2878     -0.00000
      9       5.7717     -0.00000
     10       6.8366     -0.00000
     11       7.8962     -0.00000
     12       9.9947      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3473      1.00000
      2      -6.0534      1.00000
      3      -3.9689      1.00000
      4      -1.2373      1.00000
      5       0.8086      1.00000
      6       1.9853      1.00001
      7       2.5358      0.94102
      8       4.2878     -0.00000
      9       5.7717     -0.00000
     10       6.8366     -0.00000
     11       7.8962     -0.00000
     12      10.0967      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0937      1.00000
      2      -3.8090      1.00000
      3      -2.3486      1.00000
      4      -1.8261      1.00000
      5      -1.0033      1.00000
      6       0.9306      1.00000
      7       1.5215      1.00000
      8       3.8797     -0.00000
      9       4.2863     -0.00000
     10       6.7623     -0.00000
     11       7.6761     -0.00000
     12       9.8321      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0937      1.00000
      2      -3.8090      1.00000
      3      -2.3486      1.00000
      4      -1.8261      1.00000
      5      -1.0033      1.00000
      6       0.9306      1.00000
      7       1.5215      1.00000
      8       3.8797     -0.00000
      9       4.2863     -0.00000
     10       6.7623     -0.00000
     11       7.6761     -0.00000
     12       9.8321      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0937      1.00000
      2      -3.8090      1.00000
      3      -2.3486      1.00000
      4      -1.8261      1.00000
      5      -1.0033      1.00000
      6       0.9306      1.00000
      7       1.5215      1.00000
      8       3.8797     -0.00000
      9       4.2863     -0.00000
     10       6.7623     -0.00000
     11       7.6761     -0.00000
     12       9.8321      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5831      1.00000
      2      -9.2927      1.00000
      3      -7.2274      1.00000
      4      -4.4630      1.00000
      5      -1.1497      1.00000
      6       2.7705      0.11502
      7       5.1442     -0.00000
      8       7.1272     -0.00000
      9       7.2953     -0.00000
     10      10.4568      0.00000
     11      10.4749      0.00000
     12      11.1724      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5831      1.00000
      2      -9.2927      1.00000
      3      -7.2274      1.00000
      4      -4.4630      1.00000
      5      -1.1497      1.00000
      6       2.7705      0.11502
      7       5.1442     -0.00000
      8       7.1272     -0.00000
      9       7.2953     -0.00000
     10      10.4569      0.00000
     11      10.4748      0.00000
     12      11.2518      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5831      1.00000
      2      -9.2927      1.00000
      3      -7.2274      1.00000
      4      -4.4630      1.00000
      5      -1.1497      1.00000
      6       2.7705      0.11502
      7       5.1442     -0.00000
      8       7.1272     -0.00000
      9       7.2953     -0.00000
     10      10.4568      0.00000
     11      10.4749      0.00000
     12      11.1790      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
      7       5.8537     -0.00000
      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2604      0.00000
     12       9.1516      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
      7       5.8537     -0.00000
      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2604      0.00000
     12       9.1503      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
      7       5.8537     -0.00000
      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2604      0.00000
     12       9.1516      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
      7       5.8537     -0.00000
      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2604      0.00000
     12       9.1516      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
      7       5.8537     -0.00000
      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2604      0.00000
     12       9.1516      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
      7       5.8537     -0.00000
      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2604      0.00000
     12       9.1516      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
      6       2.8990     -0.03481
      7       4.1335     -0.00000
      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
      6       2.8990     -0.03481
      7       4.1335     -0.00000
      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
      6       2.8990     -0.03481
      7       4.1335     -0.00000
      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
      6       2.8990     -0.03481
      7       4.1335     -0.00000
      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
      6       2.8990     -0.03481
      7       4.1335     -0.00000
      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
      6       2.8990     -0.03481
      7       4.1335     -0.00000
      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0035      1.00000
      7       2.8425     -0.00819
      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2867      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0034      1.00000
      7       2.8425     -0.00819
      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2867      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0034      1.00000
      7       2.8425     -0.00819
      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2867      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0035      1.00000
      7       2.8425     -0.00819
      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2867      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0034      1.00000
      7       2.8425     -0.00819
      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2867      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0034      1.00000
      7       2.8425     -0.00819
      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2867      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5579      1.00000
      3      -2.3854      1.00000
      4      -2.2949      1.00000
      5      -0.5587      1.00000
      6       0.2826      1.00000
      7       2.4982      0.99889
      8       2.8858     -0.03270
      9       5.3716     -0.00000
     10       5.8631     -0.00000
     11       6.9953     -0.00000
     12       8.1029     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5579      1.00000
      3      -2.3854      1.00000
      4      -2.2949      1.00000
      5      -0.5587      1.00000
      6       0.2826      1.00000
      7       2.4982      0.99888
      8       2.8858     -0.03270
      9       5.3716     -0.00000
     10       5.8631     -0.00000
     11       6.9953     -0.00000
     12       8.1029     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5579      1.00000
      3      -2.3854      1.00000
      4      -2.2949      1.00000
      5      -0.5587      1.00000
      6       0.2826      1.00000
      7       2.4982      0.99889
      8       2.8858     -0.03270
      9       5.3716     -0.00000
     10       5.8631     -0.00000
     11       6.9953     -0.00000
     12       8.1029     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3463      1.00000
      2      -7.0531      1.00000
      3      -4.9728      1.00000
      4      -2.1965      1.00000
      5       1.0352      1.00000
      6       4.3986     -0.00000
      7       5.1136     -0.00000
      8       5.6486     -0.00000
      9       6.3752     -0.00000
     10       6.5483     -0.00000
     11       7.1285     -0.00000
     12       8.0177     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3463      1.00000
      2      -7.0531      1.00000
      3      -4.9728      1.00000
      4      -2.1965      1.00000
      5       1.0352      1.00000
      6       4.3986     -0.00000
      7       5.1136     -0.00000
      8       5.6486     -0.00000
      9       6.3752     -0.00000
     10       6.5483     -0.00000
     11       7.1285     -0.00000
     12       8.0177     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3463      1.00000
      2      -7.0531      1.00000
      3      -4.9728      1.00000
      4      -2.1965      1.00000
      5       1.0352      1.00000
      6       4.3986     -0.00000
      7       5.1136     -0.00000
      8       5.6486     -0.00000
      9       6.3752     -0.00000
     10       6.5483     -0.00000
     11       7.1285     -0.00000
     12       8.0177     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61891
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61891
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1402      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1402      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1402      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1402      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5992      1.00000
      2      -3.3159      1.00000
      3      -1.2691      1.00000
      4       0.6851      1.00000
      5       0.7689      1.00000
      6       1.3339      1.00000
      7       2.1406      1.00065
      8       2.5788      0.83221
      9       4.0129     -0.00000
     10       4.7307     -0.00000
     11       4.9328     -0.00000
     12       6.8508     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5992      1.00000
      2      -3.3159      1.00000
      3      -1.2691      1.00000
      4       0.6851      1.00000
      5       0.7689      1.00000
      6       1.3339      1.00000
      7       2.1406      1.00065
      8       2.5788      0.83222
      9       4.0129     -0.00000
     10       4.7307     -0.00000
     11       4.9328     -0.00000
     12       6.8518     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5992      1.00000
      2      -3.3159      1.00000
      3      -1.2691      1.00000
      4       0.6851      1.00000
      5       0.7689      1.00000
      6       1.3339      1.00000
      7       2.1406      1.00065
      8       2.5788      0.83221
      9       4.0129     -0.00000
     10       4.7307     -0.00000
     11       4.9328     -0.00000
     12       6.8531     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0629      1.00000
      3      -0.9048      1.00000
      4      -0.8592      1.00000
      5       0.5791      1.00000
      6       0.7601      1.00000
      7       1.6411      1.00000
      8       1.8445      1.00000
      9       3.9937     -0.00000
     10       4.3088     -0.00000
     11       4.7029     -0.00000
     12       6.7638     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0629      1.00000
      3      -0.9048      1.00000
      4      -0.8592      1.00000
      5       0.5791      1.00000
      6       0.7601      1.00000
      7       1.6411      1.00000
      8       1.8445      1.00000
      9       3.9937     -0.00000
     10       4.3088     -0.00000
     11       4.7029     -0.00000
     12       6.7638     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0629      1.00000
      3      -0.9048      1.00000
      4      -0.8592      1.00000
      5       0.5791      1.00000
      6       0.7601      1.00000
      7       1.6411      1.00000
      8       1.8445      1.00000
      9       3.9937     -0.00000
     10       4.3088     -0.00000
     11       4.7029     -0.00000
     12       6.7638     -0.00000
 Fermi energy:         2.6659077801

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3275      1.00000
      2     -10.0380      1.00000
      3      -7.9784      1.00000
      4      -5.2266      1.00000
      5      -1.8981      1.00000
      6       2.0498      1.00006
      7       4.5181     -0.00000
      8       6.5191     -0.00000
      9       6.7117     -0.00000
     10      10.8455      0.00000
     11      10.8475      0.00000
     12      15.5879      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0794      1.00000
      2      -9.7896      1.00000
      3      -7.7281      1.00000
      4      -4.9717      1.00000
      5      -1.6480      1.00000
      6       2.2957      1.01274
      7       4.7292     -0.00000
      8       6.7254     -0.00000
      9       6.9124     -0.00000
     10      10.9787      0.00000
     11      11.0273      0.00000
     12      12.3570      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0794      1.00000
      2      -9.7896      1.00000
      3      -7.7281      1.00000
      4      -4.9717      1.00000
      5      -1.6480      1.00000
      6       2.2957      1.01274
      7       4.7292     -0.00000
      8       6.7254     -0.00000
      9       6.9124     -0.00000
     10      10.9787      0.00000
     11      11.0273      0.00000
     12      12.3570      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0794      1.00000
      2      -9.7896      1.00000
      3      -7.7281      1.00000
      4      -4.9717      1.00000
      5      -1.6480      1.00000
      6       2.2957      1.01274
      7       4.7292     -0.00000
      8       6.7254     -0.00000
      9       6.9124     -0.00000
     10      10.9787      0.00000
     11      11.0273      0.00000
     12      12.3570      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3349      1.00000
      2      -9.0441      1.00000
      3      -6.9770      1.00000
      4      -4.2092      1.00000
      5      -0.9018      1.00000
      6       2.9986     -0.01995
      7       5.3436     -0.00000
      8       7.2785     -0.00000
      9       7.4527     -0.00000
     10       8.6187      0.00000
     11       9.4487      0.00000
     12      11.1758      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3349      1.00000
      2      -9.0441      1.00000
      3      -6.9770      1.00000
      4      -4.2092      1.00000
      5      -0.9018      1.00000
      6       2.9986     -0.01995
      7       5.3436     -0.00000
      8       7.2785     -0.00000
      9       7.4527     -0.00000
     10       8.6187      0.00000
     11       9.4487      0.00000
     12      11.1758      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3349      1.00000
      2      -9.0441      1.00000
      3      -6.9770      1.00000
      4      -4.2092      1.00000
      5      -0.9018      1.00000
      6       2.9986     -0.01995
      7       5.3436     -0.00000
      8       7.2785     -0.00000
      9       7.4527     -0.00000
     10       8.6187      0.00000
     11       9.4487      0.00000
     12      11.1758      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0923      1.00000
      2      -7.7999      1.00000
      3      -5.7236      1.00000
      4      -2.9465      1.00000
      5       0.3177      1.00000
      6       3.8614     -0.00000
      7       4.8003     -0.00000
      8       5.8343     -0.00000
      9       6.4660     -0.00000
     10       7.6492     -0.00000
     11       8.3848      0.00000
     12       8.6601      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0923      1.00000
      2      -7.7999      1.00000
      3      -5.7236      1.00000
      4      -2.9465      1.00000
      5       0.3177      1.00000
      6       3.8614     -0.00000
      7       4.8003     -0.00000
      8       5.8343     -0.00000
      9       6.4660     -0.00000
     10       7.6492     -0.00000
     11       8.3848      0.00000
     12       8.6601      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0923      1.00000
      2      -7.7999      1.00000
      3      -5.7236      1.00000
      4      -2.9465      1.00000
      5       0.3177      1.00000
      6       3.8614     -0.00000
      7       4.8003     -0.00000
      8       5.8343     -0.00000
      9       6.4660     -0.00000
     10       7.6492     -0.00000
     11       8.3848      0.00000
     12       8.6601      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3473      1.00000
      2      -6.0534      1.00000
      3      -3.9689      1.00000
      4      -1.2373      1.00000
      5       0.8086      1.00000
      6       1.9853      1.00001
      7       2.5358      0.94103
      8       4.2878     -0.00000
      9       5.7717     -0.00000
     10       6.8366     -0.00000
     11       7.8962     -0.00000
     12       9.6615      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3473      1.00000
      2      -6.0534      1.00000
      3      -3.9689      1.00000
      4      -1.2373      1.00000
      5       0.8086      1.00000
      6       1.9853      1.00001
      7       2.5358      0.94102
      8       4.2878     -0.00000
      9       5.7717     -0.00000
     10       6.8366     -0.00000
     11       7.8962     -0.00000
     12       9.9412      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3473      1.00000
      2      -6.0534      1.00000
      3      -3.9689      1.00000
      4      -1.2373      1.00000
      5       0.8086      1.00000
      6       1.9853      1.00001
      7       2.5358      0.94103
      8       4.2878     -0.00000
      9       5.7717     -0.00000
     10       6.8366     -0.00000
     11       7.8962     -0.00000
     12       9.7803      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0937      1.00000
      2      -3.8090      1.00000
      3      -2.3486      1.00000
      4      -1.8261      1.00000
      5      -1.0033      1.00000
      6       0.9306      1.00000
      7       1.5215      1.00000
      8       3.8797     -0.00000
      9       4.2863     -0.00000
     10       6.7623     -0.00000
     11       7.6761     -0.00000
     12       9.8321      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0937      1.00000
      2      -3.8090      1.00000
      3      -2.3486      1.00000
      4      -1.8261      1.00000
      5      -1.0033      1.00000
      6       0.9306      1.00000
      7       1.5215      1.00000
      8       3.8797     -0.00000
      9       4.2863     -0.00000
     10       6.7623     -0.00000
     11       7.6761     -0.00000
     12       9.8321      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0937      1.00000
      2      -3.8090      1.00000
      3      -2.3486      1.00000
      4      -1.8261      1.00000
      5      -1.0033      1.00000
      6       0.9306      1.00000
      7       1.5215      1.00000
      8       3.8797     -0.00000
      9       4.2863     -0.00000
     10       6.7623     -0.00000
     11       7.6761     -0.00000
     12       9.8321      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5831      1.00000
      2      -9.2927      1.00000
      3      -7.2274      1.00000
      4      -4.4630      1.00000
      5      -1.1497      1.00000
      6       2.7705      0.11503
      7       5.1442     -0.00000
      8       7.1272     -0.00000
      9       7.2953     -0.00000
     10      10.4568      0.00000
     11      10.4749      0.00000
     12      11.1737      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5831      1.00000
      2      -9.2927      1.00000
      3      -7.2274      1.00000
      4      -4.4630      1.00000
      5      -1.1497      1.00000
      6       2.7705      0.11503
      7       5.1442     -0.00000
      8       7.1272     -0.00000
      9       7.2953     -0.00000
     10      10.4568      0.00000
     11      10.4749      0.00000
     12      11.1726      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5831      1.00000
      2      -9.2927      1.00000
      3      -7.2274      1.00000
      4      -4.4630      1.00000
      5      -1.1497      1.00000
      6       2.7705      0.11503
      7       5.1442     -0.00000
      8       7.1272     -0.00000
      9       7.2953     -0.00000
     10      10.4568      0.00000
     11      10.4749      0.00000
     12      11.1780      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
      7       5.8537     -0.00000
      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2600      0.00000
     12       9.1417      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
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      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2600      0.00000
     12       9.1434      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
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      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2600      0.00000
     12       9.1427      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
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      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2600      0.00000
     12       9.1417      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
      6       3.6473     -0.00000
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      8       6.7121     -0.00000
      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2600      0.00000
     12       9.1413      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5898      1.00000
      2      -8.2981      1.00000
      3      -6.2255      1.00000
      4      -3.4502      1.00000
      5      -0.1630      1.00000
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      9       7.7154     -0.00000
     10       7.9446     -0.00000
     11       8.2600      0.00000
     12       9.1421      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
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      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
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      8       5.1950     -0.00000
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     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
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      8       5.1950     -0.00000
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     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
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      8       5.1950     -0.00000
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     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
      5       1.2223      1.00000
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      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0966      1.00000
      2      -6.8031      1.00000
      3      -4.7211      1.00000
      4      -1.9504      1.00000
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      6       2.8990     -0.03481
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      8       5.1950     -0.00000
      9       6.0638     -0.00000
     10       7.2198     -0.00000
     11       7.8616     -0.00000
     12       8.4625      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
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      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2865      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
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      8       3.4026     -0.00000
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     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2865      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
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      5      -0.0493      1.00000
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      8       3.4026     -0.00000
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     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2865      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
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      5      -0.0493      1.00000
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      8       3.4026     -0.00000
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     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2865      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0035      1.00000
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      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2865      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0976      1.00000
      2      -4.8057      1.00000
      3      -2.7299      1.00000
      4      -0.7178      1.00000
      5      -0.0493      1.00000
      6       1.0034      1.00000
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      8       3.4026     -0.00000
      9       5.3937     -0.00000
     10       6.6640     -0.00000
     11       7.3497     -0.00000
     12       8.2865      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5579      1.00000
      3      -2.3854      1.00000
      4      -2.2949      1.00000
      5      -0.5587      1.00000
      6       0.2826      1.00000
      7       2.4982      0.99889
      8       2.8858     -0.03270
      9       5.3716     -0.00000
     10       5.8631     -0.00000
     11       6.9953     -0.00000
     12       8.1029     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5579      1.00000
      3      -2.3854      1.00000
      4      -2.2949      1.00000
      5      -0.5587      1.00000
      6       0.2826      1.00000
      7       2.4982      0.99889
      8       2.8858     -0.03270
      9       5.3716     -0.00000
     10       5.8631     -0.00000
     11       6.9953     -0.00000
     12       8.1029     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5579      1.00000
      3      -2.3854      1.00000
      4      -2.2949      1.00000
      5      -0.5587      1.00000
      6       0.2826      1.00000
      7       2.4982      0.99889
      8       2.8858     -0.03270
      9       5.3716     -0.00000
     10       5.8631     -0.00000
     11       6.9953     -0.00000
     12       8.1029     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3463      1.00000
      2      -7.0531      1.00000
      3      -4.9728      1.00000
      4      -2.1965      1.00000
      5       1.0352      1.00000
      6       4.3986     -0.00000
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      8       5.6486     -0.00000
      9       6.3752     -0.00000
     10       6.5483     -0.00000
     11       7.1285     -0.00000
     12       8.0177     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3463      1.00000
      2      -7.0531      1.00000
      3      -4.9728      1.00000
      4      -2.1965      1.00000
      5       1.0352      1.00000
      6       4.3986     -0.00000
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      8       5.6486     -0.00000
      9       6.3752     -0.00000
     10       6.5483     -0.00000
     11       7.1285     -0.00000
     12       8.0177     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3463      1.00000
      2      -7.0531      1.00000
      3      -4.9728      1.00000
      4      -2.1965      1.00000
      5       1.0352      1.00000
      6       4.3986     -0.00000
      7       5.1136     -0.00000
      8       5.6486     -0.00000
      9       6.3752     -0.00000
     10       6.5483     -0.00000
     11       7.1285     -0.00000
     12       8.0177     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61891
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61890
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6000      1.00000
      2      -5.3070      1.00000
      3      -3.2242      1.00000
      4      -0.5136      1.00000
      5       1.5170      1.00000
      6       2.6377      0.61891
      7       3.2021     -0.00049
      8       4.2639     -0.00000
      9       4.8067     -0.00000
     10       5.5673     -0.00000
     11       6.6310     -0.00000
     12       7.3708     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3471      1.00000
      2      -3.0679      1.00000
      3      -1.6115      1.00000
      4      -1.1059      1.00000
      5      -0.2764      1.00000
      6       1.6247      1.00000
      7       2.1401      1.00064
      8       3.5679     -0.00000
      9       4.4631     -0.00000
     10       5.0862     -0.00000
     11       5.4805     -0.00000
     12       7.1041     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5992      1.00000
      2      -3.3159      1.00000
      3      -1.2691      1.00000
      4       0.6851      1.00000
      5       0.7689      1.00000
      6       1.3339      1.00000
      7       2.1406      1.00065
      8       2.5788      0.83222
      9       4.0129     -0.00000
     10       4.7307     -0.00000
     11       4.9328     -0.00000
     12       6.8514     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5992      1.00000
      2      -3.3159      1.00000
      3      -1.2691      1.00000
      4       0.6851      1.00000
      5       0.7689      1.00000
      6       1.3339      1.00000
      7       2.1406      1.00065
      8       2.5788      0.83221
      9       4.0129     -0.00000
     10       4.7307     -0.00000
     11       4.9328     -0.00000
     12       6.8507     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5992      1.00000
      2      -3.3159      1.00000
      3      -1.2691      1.00000
      4       0.6851      1.00000
      5       0.7689      1.00000
      6       1.3339      1.00000
      7       2.1406      1.00065
      8       2.5788      0.83222
      9       4.0129     -0.00000
     10       4.7307     -0.00000
     11       4.9328     -0.00000
     12       6.8507     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0629      1.00000
      3      -0.9048      1.00000
      4      -0.8592      1.00000
      5       0.5791      1.00000
      6       0.7601      1.00000
      7       1.6411      1.00000
      8       1.8445      1.00000
      9       3.9937     -0.00000
     10       4.3088     -0.00000
     11       4.7029     -0.00000
     12       6.7638     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0629      1.00000
      3      -0.9048      1.00000
      4      -0.8592      1.00000
      5       0.5791      1.00000
      6       0.7601      1.00000
      7       1.6411      1.00000
      8       1.8445      1.00000
      9       3.9937     -0.00000
     10       4.3088     -0.00000
     11       4.7029     -0.00000
     12       6.7638     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0629      1.00000
      3      -0.9048      1.00000
      4      -0.8592      1.00000
      5       0.5791      1.00000
      6       0.7601      1.00000
      7       1.6411      1.00000
      8       1.8445      1.00000
      9       3.9937     -0.00000
     10       4.3088     -0.00000
     11       4.7029     -0.00000
     12       6.7638     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.083  13.800   0.000  -0.002  -0.000   0.000  -0.006   0.000
 13.800  23.551   0.000  -0.003  -0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.901 -62.959  -0.000  -0.315   0.000   0.000   0.013  -0.000
-62.959  33.620   0.000   0.158  -0.000  -0.000  -0.005   0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.315   0.158   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      0.0008: real time      0.0008
    FORHF :  cpu time     98.7910: real time     99.1487
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1383: real time      1.1410
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      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
 -----------------------------------------------------------------------------------------------
   0.293E-05 -.130E-05 0.155E+03   0.419E-13 0.243E-13 -.154E+03   -.277E-05 0.153E-05 -.950E+00
   -.317E-05 -.266E-05 0.508E+02   -.124E-12 -.722E-13 -.513E+02   0.311E-05 0.287E-05 0.540E+00
   -.286E-08 0.125E-05 -.510E+02   0.130E-12 0.742E-13 0.514E+02   0.733E-07 -.184E-05 -.508E+00
   0.297E-05 0.189E-05 -.155E+03   -.442E-13 -.270E-13 0.154E+03   -.376E-05 -.223E-05 0.911E+00
 -----------------------------------------------------------------------------------------------
   0.141E-05 -.174E-05 0.392E-02   0.416E-14 -.674E-15 0.000E+00   -.335E-05 0.325E-06 -.771E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.031901
      1.42873      0.82488      2.33311         0.000000      0.000000      0.045435
      2.85746      1.64976      4.68900        -0.000000     -0.000001     -0.025535
      0.00000      0.00000      7.02892        -0.000000      0.000000      0.012001
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.004291


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92935383 eV

  energy  without entropy=      -10.92856156  energy(sigma->0) =      -10.92908974
 
 d Force = 0.4439788E-04[-0.656E-04, 0.154E-03]  d Energy = 0.7177180E-04-0.274E-04
 d Force = 0.1660499E+01[ 0.166E+01, 0.166E+01]  d Ewald  = 0.1660498E+01 0.953E-06


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


    POTLOK:  cpu time      1.1456: real time      1.1484


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0621
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0297
    POTLOK:  cpu time      1.1432: real time      1.1459
    EDDIAG:  cpu time    135.3077: real time    135.8098
    CHARGE:  cpu time      0.0762: real time      0.0765
 writing wavefunctions
     LOOP+:  cpu time   1870.5277: real time   1877.6987


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


    POTLOK:  cpu time      0.3757: real time      0.3770
    SETDIJ:  cpu time      0.7701: real time      0.7714
    TRIAL :  cpu time    135.0317: real time    135.5212
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.2596: real time    136.7999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2116111E-03  (-0.1715848E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0024781 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34633570
  -Hartree energ DENC   =      -503.62184928
  -exchange      EXHF   =        26.46521284
  -V(xc)+E(xc)   XCENC  =       -66.90172169
  PAW double counting   =     82797.63636005   -82716.87488385
  entropy T*S    EENTRO =        -0.00079328
  eigenvalues    EBANDS =       -34.88722571
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92913665 eV

  energy without entropy =      -10.92834337  energy(sigma->0) =      -10.92887222
  exchange ACFDT corr.  =        -0.00259084  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3775: real time      0.3788
    SETDIJ:  cpu time      0.7663: real time      0.7676
    TRIAL :  cpu time    135.2780: real time    135.7668
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.5006: real time    136.9922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148033E-03  (-0.6406570E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0024780 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34633570
  -Hartree energ DENC   =      -503.83252243
  -exchange      EXHF   =        26.46641436
  -V(xc)+E(xc)   XCENC  =       -66.90131312
  PAW double counting   =     82800.33753431   -82719.57609119
  entropy T*S    EENTRO =        -0.00078985
  eigenvalues    EBANDS =       -34.67824895
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92925145 eV

  energy without entropy =      -10.92846160  energy(sigma->0) =      -10.92898817
  exchange ACFDT corr.  =        -0.00259621  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3782: real time      0.3794
    SETDIJ:  cpu time      0.7662: real time      0.7675
    TRIAL :  cpu time    134.9133: real time    135.4189
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.1365: real time    136.6449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3384512E-04  (-0.3468574E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0024749 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34633570
  -Hartree energ DENC   =      -503.98007184
  -exchange      EXHF   =        26.46739195
  -V(xc)+E(xc)   XCENC  =       -66.90097858
  PAW double counting   =     82804.12138636   -82723.35997912
  entropy T*S    EENTRO =        -0.00078844
  eigenvalues    EBANDS =       -34.53201307
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92928529 eV

  energy without entropy =      -10.92849685  energy(sigma->0) =      -10.92902248
  exchange ACFDT corr.  =        -0.00259132  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3778: real time      0.3791
    SETDIJ:  cpu time      0.7663: real time      0.7676
    TRIAL :  cpu time    134.9114: real time    135.4088
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0763: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.1340: real time    136.6343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2733034E-04  (-0.3134909E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024702 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34633570
  -Hartree energ DENC   =      -503.97951840
  -exchange      EXHF   =        26.46762504
  -V(xc)+E(xc)   XCENC  =       -66.90090304
  PAW double counting   =     82807.91739052   -82727.15598817
  entropy T*S    EENTRO =        -0.00078870
  eigenvalues    EBANDS =       -34.53289899
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92931263 eV

  energy without entropy =      -10.92852392  energy(sigma->0) =      -10.92904972
  exchange ACFDT corr.  =        -0.00259006  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3773: real time      0.3785
    SETDIJ:  cpu time      0.7660: real time      0.7673
    TRIAL :  cpu time    134.6874: real time    135.1912
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    135.9094: real time    136.4159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127151E-04  (-0.1041209E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024658 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34633570
  -Hartree energ DENC   =      -503.90581277
  -exchange      EXHF   =        26.46740249
  -V(xc)+E(xc)   XCENC  =       -66.90098385
  PAW double counting   =     82811.51473130   -82730.75330757
  entropy T*S    EENTRO =        -0.00078934
  eigenvalues    EBANDS =       -34.60634365
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92933390 eV

  energy without entropy =      -10.92854456  energy(sigma->0) =      -10.92907078
  exchange ACFDT corr.  =        -0.00258876  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3796
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    134.3113: real time    134.8172
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    135.5235: real time    136.0577
    CHARGE:  cpu time      0.0761: real time      0.0764
    --------------------------------------------
      LOOP:  cpu time    271.0593: real time    272.1023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5890502E-05  (-0.5962583E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024625 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.34633570
  -Hartree energ DENC   =      -503.85852148
  -exchange      EXHF   =        26.46721861
  -V(xc)+E(xc)   XCENC  =       -66.90105100
  PAW double counting   =     82814.91987557   -82734.15844700
  entropy T*S    EENTRO =        -0.00078925
  eigenvalues    EBANDS =       -34.65338701
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92933979 eV

  energy without entropy =      -10.92855054  energy(sigma->0) =      -10.92907670
  exchange ACFDT corr.  =        -0.00258833  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9063


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3728       2 -70.4233       3 -70.4215       4 -70.3765
 
 
 
 E-fermi :   2.6649     XC(G=0):  -4.7811     alpha+bet : -8.1680

 Fermi energy:         2.6648826172

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3380      1.00000
      2     -10.0408      1.00000
      3      -7.9824      1.00000
      4      -5.2266      1.00000
      5      -1.8998      1.00000
      6       2.0527      1.00007
      7       4.5223     -0.00000
      8       6.5223     -0.00000
      9       6.7157     -0.00000
     10      10.8476      0.00000
     11      10.8504      0.00000
     12      15.5776      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0899      1.00000
      2      -9.7924      1.00000
      3      -7.7321      1.00000
      4      -4.9716      1.00000
      5      -1.6496      1.00000
      6       2.2985      1.01324
      7       4.7334     -0.00000
      8       6.7286     -0.00000
      9       6.9164     -0.00000
     10      10.9809      0.00000
     11      11.0295      0.00000
     12      12.3473      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0899      1.00000
      2      -9.7924      1.00000
      3      -7.7321      1.00000
      4      -4.9716      1.00000
      5      -1.6496      1.00000
      6       2.2985      1.01324
      7       4.7334     -0.00000
      8       6.7286     -0.00000
      9       6.9164     -0.00000
     10      10.9809      0.00000
     11      11.0295      0.00000
     12      12.3473      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0899      1.00000
      2      -9.7924      1.00000
      3      -7.7321      1.00000
      4      -4.9716      1.00000
      5      -1.6496      1.00000
      6       2.2985      1.01324
      7       4.7334     -0.00000
      8       6.7286     -0.00000
      9       6.9164     -0.00000
     10      10.9809      0.00000
     11      11.0295      0.00000
     12      12.3473      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3454      1.00000
      2      -9.0469      1.00000
      3      -6.9811      1.00000
      4      -4.2092      1.00000
      5      -0.9035      1.00000
      6       3.0012     -0.01934
      7       5.3476     -0.00000
      8       7.2806     -0.00000
      9       7.4560     -0.00000
     10       8.6103      0.00000
     11       9.4461      0.00000
     12      11.1722      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3454      1.00000
      2      -9.0469      1.00000
      3      -6.9811      1.00000
      4      -4.2092      1.00000
      5      -0.9035      1.00000
      6       3.0012     -0.01933
      7       5.3476     -0.00000
      8       7.2806     -0.00000
      9       7.4560     -0.00000
     10       8.6103      0.00000
     11       9.4461      0.00000
     12      11.1722      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3454      1.00000
      2      -9.0469      1.00000
      3      -6.9811      1.00000
      4      -4.2092      1.00000
      5      -0.9035      1.00000
      6       3.0012     -0.01934
      7       5.3476     -0.00000
      8       7.2806     -0.00000
      9       7.4560     -0.00000
     10       8.6103      0.00000
     11       9.4461      0.00000
     12      11.1722      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -7.8027      1.00000
      3      -5.7278      1.00000
      4      -2.9466      1.00000
      5       0.3158      1.00000
      6       3.8595     -0.00000
      7       4.7951     -0.00000
      8       5.8316     -0.00000
      9       6.4692     -0.00000
     10       7.6454     -0.00000
     11       8.3878      0.00000
     12       8.6636      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -7.8027      1.00000
      3      -5.7278      1.00000
      4      -2.9466      1.00000
      5       0.3158      1.00000
      6       3.8595     -0.00000
      7       4.7951     -0.00000
      8       5.8316     -0.00000
      9       6.4692     -0.00000
     10       7.6454     -0.00000
     11       8.3878      0.00000
     12       8.6636      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -7.8027      1.00000
      3      -5.7278      1.00000
      4      -2.9466      1.00000
      5       0.3158      1.00000
      6       3.8595     -0.00000
      7       4.7951     -0.00000
      8       5.8316     -0.00000
      9       6.4692     -0.00000
     10       7.6454     -0.00000
     11       8.3878      0.00000
     12       8.6637      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3579      1.00000
      2      -6.0563      1.00000
      3      -3.9732      1.00000
      4      -1.2378      1.00000
      5       0.7990      1.00000
      6       1.9826      1.00001
      7       2.5336      0.94133
      8       4.2833     -0.00000
      9       5.7738     -0.00000
     10       6.8364     -0.00000
     11       7.9000     -0.00000
     12       9.8971      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3579      1.00000
      2      -6.0563      1.00000
      3      -3.9732      1.00000
      4      -1.2378      1.00000
      5       0.7990      1.00000
      6       1.9826      1.00001
      7       2.5336      0.94133
      8       4.2833     -0.00000
      9       5.7738     -0.00000
     10       6.8364     -0.00000
     11       7.9000     -0.00000
     12       9.9496      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3579      1.00000
      2      -6.0563      1.00000
      3      -3.9732      1.00000
      4      -1.2378      1.00000
      5       0.7990      1.00000
      6       1.9826      1.00001
      7       2.5336      0.94133
      8       4.2833     -0.00000
      9       5.7738     -0.00000
     10       6.8364     -0.00000
     11       7.9000     -0.00000
     12      10.0608      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1044      1.00000
      2      -3.8120      1.00000
      3      -2.3594      1.00000
      4      -1.8307      1.00000
      5      -1.0060      1.00000
      6       0.9284      1.00000
      7       1.5196      1.00000
      8       3.8795     -0.00000
      9       4.2845     -0.00000
     10       6.7609     -0.00000
     11       7.6778     -0.00000
     12       9.8216      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1044      1.00000
      2      -3.8120      1.00000
      3      -2.3594      1.00000
      4      -1.8307      1.00000
      5      -1.0060      1.00000
      6       0.9284      1.00000
      7       1.5196      1.00000
      8       3.8795     -0.00000
      9       4.2845     -0.00000
     10       6.7609     -0.00000
     11       7.6778     -0.00000
     12       9.8216      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1044      1.00000
      2      -3.8120      1.00000
      3      -2.3594      1.00000
      4      -1.8307      1.00000
      5      -1.0060      1.00000
      6       0.9284      1.00000
      7       1.5196      1.00000
      8       3.8795     -0.00000
      9       4.2845     -0.00000
     10       6.7609     -0.00000
     11       7.6778     -0.00000
     12       9.8216      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5937      1.00000
      2      -9.2955      1.00000
      3      -7.2315      1.00000
      4      -4.4630      1.00000
      5      -1.1514      1.00000
      6       2.7732      0.10787
      7       5.1483     -0.00000
      8       7.1303     -0.00000
      9       7.2991     -0.00000
     10      10.4480      0.00000
     11      10.4652      0.00000
     12      11.1718      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5937      1.00000
      2      -9.2955      1.00000
      3      -7.2315      1.00000
      4      -4.4630      1.00000
      5      -1.1514      1.00000
      6       2.7732      0.10787
      7       5.1483     -0.00000
      8       7.1303     -0.00000
      9       7.2991     -0.00000
     10      10.4480      0.00000
     11      10.4652      0.00000
     12      11.2482      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5937      1.00000
      2      -9.2955      1.00000
      3      -7.2315      1.00000
      4      -4.4630      1.00000
      5      -1.1514      1.00000
      6       2.7732      0.10787
      7       5.1483     -0.00000
      8       7.1303     -0.00000
      9       7.2991     -0.00000
     10      10.4480      0.00000
     11      10.4652      0.00000
     12      11.1779      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2619      0.00000
     12       9.1422      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2619      0.00000
     12       9.1411      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2619      0.00000
     12       9.1422      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2619      0.00000
     12       9.1422      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2619      0.00000
     12       9.1422      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2619      0.00000
     12       9.1422      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2857      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2857      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2857      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2857      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2857      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2857      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6369      1.00000
      2      -3.5690      1.00000
      3      -2.3892      1.00000
      4      -2.2973      1.00000
      5      -0.5632      1.00000
      6       0.2788      1.00000
      7       2.4989      0.99691
      8       2.8847     -0.03299
      9       5.3692     -0.00000
     10       5.8616     -0.00000
     11       6.9867     -0.00000
     12       8.1018     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6369      1.00000
      2      -3.5690      1.00000
      3      -2.3892      1.00000
      4      -2.2973      1.00000
      5      -0.5632      1.00000
      6       0.2788      1.00000
      7       2.4989      0.99691
      8       2.8847     -0.03299
      9       5.3692     -0.00000
     10       5.8616     -0.00000
     11       6.9867     -0.00000
     12       8.1018     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6369      1.00000
      2      -3.5690      1.00000
      3      -2.3892      1.00000
      4      -2.2973      1.00000
      5      -0.5632      1.00000
      6       0.2788      1.00000
      7       2.4989      0.99691
      8       2.8847     -0.03299
      9       5.3692     -0.00000
     10       5.8616     -0.00000
     11       6.9867     -0.00000
     12       8.1018     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3568      1.00000
      2      -7.0559      1.00000
      3      -4.9770      1.00000
      4      -2.1966      1.00000
      5       1.0331      1.00000
      6       4.3960     -0.00000
      7       5.1044     -0.00000
      8       5.6429     -0.00000
      9       6.3729     -0.00000
     10       6.5456     -0.00000
     11       7.1316     -0.00000
     12       8.0130     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3568      1.00000
      2      -7.0559      1.00000
      3      -4.9770      1.00000
      4      -2.1966      1.00000
      5       1.0331      1.00000
      6       4.3960     -0.00000
      7       5.1044     -0.00000
      8       5.6429     -0.00000
      9       6.3729     -0.00000
     10       6.5456     -0.00000
     11       7.1316     -0.00000
     12       8.0130     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3568      1.00000
      2      -7.0559      1.00000
      3      -4.9770      1.00000
      4      -2.1966      1.00000
      5       1.0331      1.00000
      6       4.3960     -0.00000
      7       5.1044     -0.00000
      8       5.6429     -0.00000
      9       6.3729     -0.00000
     10       6.5456     -0.00000
     11       7.1316     -0.00000
     12       8.0130     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62120
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6099      1.00000
      2      -3.3189      1.00000
      3      -1.2736      1.00000
      4       0.6765      1.00000
      5       0.7582      1.00000
      6       1.3299      1.00000
      7       2.1387      1.00064
      8       2.5767      0.83236
      9       4.0088     -0.00000
     10       4.7295     -0.00000
     11       4.9289     -0.00000
     12       6.8515     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6099      1.00000
      2      -3.3189      1.00000
      3      -1.2736      1.00000
      4       0.6765      1.00000
      5       0.7582      1.00000
      6       1.3299      1.00000
      7       2.1387      1.00064
      8       2.5767      0.83236
      9       4.0088     -0.00000
     10       4.7295     -0.00000
     11       4.9289     -0.00000
     12       6.8523     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6099      1.00000
      2      -3.3189      1.00000
      3      -1.2736      1.00000
      4       0.6765      1.00000
      5       0.7582      1.00000
      6       1.3299      1.00000
      7       2.1387      1.00064
      8       2.5767      0.83236
      9       4.0088     -0.00000
     10       4.7295     -0.00000
     11       4.9289     -0.00000
     12       6.8535     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1550      1.00000
      2      -2.0739      1.00000
      3      -0.9086      1.00000
      4      -0.8618      1.00000
      5       0.5685      1.00000
      6       0.7552      1.00000
      7       1.6372      1.00000
      8       1.8424      1.00000
      9       3.9914     -0.00000
     10       4.3095     -0.00000
     11       4.7007     -0.00000
     12       6.7638     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1550      1.00000
      2      -2.0739      1.00000
      3      -0.9086      1.00000
      4      -0.8618      1.00000
      5       0.5685      1.00000
      6       0.7552      1.00000
      7       1.6372      1.00000
      8       1.8424      1.00000
      9       3.9914     -0.00000
     10       4.3095     -0.00000
     11       4.7007     -0.00000
     12       6.7638     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1550      1.00000
      2      -2.0739      1.00000
      3      -0.9086      1.00000
      4      -0.8618      1.00000
      5       0.5685      1.00000
      6       0.7552      1.00000
      7       1.6372      1.00000
      8       1.8424      1.00000
      9       3.9914     -0.00000
     10       4.3095     -0.00000
     11       4.7007     -0.00000
     12       6.7638     -0.00000
 Fermi energy:         2.6648826172

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3380      1.00000
      2     -10.0408      1.00000
      3      -7.9824      1.00000
      4      -5.2266      1.00000
      5      -1.8998      1.00000
      6       2.0527      1.00007
      7       4.5223     -0.00000
      8       6.5223     -0.00000
      9       6.7157     -0.00000
     10      10.8476      0.00000
     11      10.8504      0.00000
     12      15.5768      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0899      1.00000
      2      -9.7924      1.00000
      3      -7.7321      1.00000
      4      -4.9716      1.00000
      5      -1.6496      1.00000
      6       2.2985      1.01324
      7       4.7334     -0.00000
      8       6.7286     -0.00000
      9       6.9164     -0.00000
     10      10.9809      0.00000
     11      11.0295      0.00000
     12      12.3473      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0899      1.00000
      2      -9.7924      1.00000
      3      -7.7321      1.00000
      4      -4.9716      1.00000
      5      -1.6496      1.00000
      6       2.2985      1.01324
      7       4.7334     -0.00000
      8       6.7286     -0.00000
      9       6.9164     -0.00000
     10      10.9809      0.00000
     11      11.0295      0.00000
     12      12.3473      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0899      1.00000
      2      -9.7924      1.00000
      3      -7.7321      1.00000
      4      -4.9716      1.00000
      5      -1.6496      1.00000
      6       2.2985      1.01324
      7       4.7334     -0.00000
      8       6.7286     -0.00000
      9       6.9164     -0.00000
     10      10.9809      0.00000
     11      11.0295      0.00000
     12      12.3473      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3454      1.00000
      2      -9.0469      1.00000
      3      -6.9811      1.00000
      4      -4.2092      1.00000
      5      -0.9035      1.00000
      6       3.0012     -0.01933
      7       5.3476     -0.00000
      8       7.2806     -0.00000
      9       7.4560     -0.00000
     10       8.6103      0.00000
     11       9.4461      0.00000
     12      11.1722      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3454      1.00000
      2      -9.0469      1.00000
      3      -6.9811      1.00000
      4      -4.2092      1.00000
      5      -0.9035      1.00000
      6       3.0012     -0.01933
      7       5.3476     -0.00000
      8       7.2806     -0.00000
      9       7.4560     -0.00000
     10       8.6103      0.00000
     11       9.4461      0.00000
     12      11.1722      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3454      1.00000
      2      -9.0469      1.00000
      3      -6.9811      1.00000
      4      -4.2092      1.00000
      5      -0.9035      1.00000
      6       3.0012     -0.01933
      7       5.3476     -0.00000
      8       7.2806     -0.00000
      9       7.4560     -0.00000
     10       8.6103      0.00000
     11       9.4461      0.00000
     12      11.1722      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -7.8027      1.00000
      3      -5.7278      1.00000
      4      -2.9466      1.00000
      5       0.3158      1.00000
      6       3.8595     -0.00000
      7       4.7951     -0.00000
      8       5.8316     -0.00000
      9       6.4692     -0.00000
     10       7.6454     -0.00000
     11       8.3878      0.00000
     12       8.6635      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -7.8027      1.00000
      3      -5.7278      1.00000
      4      -2.9466      1.00000
      5       0.3158      1.00000
      6       3.8595     -0.00000
      7       4.7951     -0.00000
      8       5.8316     -0.00000
      9       6.4692     -0.00000
     10       7.6454     -0.00000
     11       8.3878      0.00000
     12       8.6635      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -7.8027      1.00000
      3      -5.7278      1.00000
      4      -2.9466      1.00000
      5       0.3158      1.00000
      6       3.8595     -0.00000
      7       4.7951     -0.00000
      8       5.8316     -0.00000
      9       6.4692     -0.00000
     10       7.6454     -0.00000
     11       8.3878      0.00000
     12       8.6635      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3579      1.00000
      2      -6.0563      1.00000
      3      -3.9732      1.00000
      4      -1.2378      1.00000
      5       0.7990      1.00000
      6       1.9826      1.00001
      7       2.5336      0.94133
      8       4.2833     -0.00000
      9       5.7738     -0.00000
     10       6.8364     -0.00000
     11       7.9000     -0.00000
     12       9.6070      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3579      1.00000
      2      -6.0563      1.00000
      3      -3.9732      1.00000
      4      -1.2378      1.00000
      5       0.7990      1.00000
      6       1.9826      1.00001
      7       2.5336      0.94133
      8       4.2833     -0.00000
      9       5.7737     -0.00000
     10       6.8364     -0.00000
     11       7.9000     -0.00000
     12       9.8942      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3579      1.00000
      2      -6.0563      1.00000
      3      -3.9732      1.00000
      4      -1.2378      1.00000
      5       0.7990      1.00000
      6       1.9826      1.00001
      7       2.5336      0.94133
      8       4.2833     -0.00000
      9       5.7738     -0.00000
     10       6.8364     -0.00000
     11       7.9000     -0.00000
     12       9.7156      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1044      1.00000
      2      -3.8120      1.00000
      3      -2.3594      1.00000
      4      -1.8307      1.00000
      5      -1.0060      1.00000
      6       0.9284      1.00000
      7       1.5196      1.00000
      8       3.8795     -0.00000
      9       4.2845     -0.00000
     10       6.7609     -0.00000
     11       7.6778     -0.00000
     12       9.8216      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1044      1.00000
      2      -3.8120      1.00000
      3      -2.3594      1.00000
      4      -1.8307      1.00000
      5      -1.0060      1.00000
      6       0.9284      1.00000
      7       1.5196      1.00000
      8       3.8795     -0.00000
      9       4.2845     -0.00000
     10       6.7609     -0.00000
     11       7.6778     -0.00000
     12       9.8216      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1044      1.00000
      2      -3.8120      1.00000
      3      -2.3594      1.00000
      4      -1.8307      1.00000
      5      -1.0060      1.00000
      6       0.9284      1.00000
      7       1.5196      1.00000
      8       3.8795     -0.00000
      9       4.2845     -0.00000
     10       6.7609     -0.00000
     11       7.6778     -0.00000
     12       9.8216      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5937      1.00000
      2      -9.2955      1.00000
      3      -7.2315      1.00000
      4      -4.4630      1.00000
      5      -1.1514      1.00000
      6       2.7732      0.10787
      7       5.1483     -0.00000
      8       7.1303     -0.00000
      9       7.2991     -0.00000
     10      10.4480      0.00000
     11      10.4652      0.00000
     12      11.1730      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5937      1.00000
      2      -9.2955      1.00000
      3      -7.2315      1.00000
      4      -4.4630      1.00000
      5      -1.1514      1.00000
      6       2.7732      0.10787
      7       5.1483     -0.00000
      8       7.1303     -0.00000
      9       7.2991     -0.00000
     10      10.4480      0.00000
     11      10.4652      0.00000
     12      11.1719      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5937      1.00000
      2      -9.2955      1.00000
      3      -7.2315      1.00000
      4      -4.4630      1.00000
      5      -1.1514      1.00000
      6       2.7732      0.10787
      7       5.1483     -0.00000
      8       7.1303     -0.00000
      9       7.2991     -0.00000
     10      10.4480      0.00000
     11      10.4652      0.00000
     12      11.1770      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2617      0.00000
     12       9.1333      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2617      0.00000
     12       9.1347      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2617      0.00000
     12       9.1341      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2617      0.00000
     12       9.1333      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2617      0.00000
     12       9.1330      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6004      1.00000
      2      -8.3009      1.00000
      3      -6.2296      1.00000
      4      -3.4503      1.00000
      5      -0.1648      1.00000
      6       3.6494     -0.00000
      7       5.8556     -0.00000
      8       6.7055     -0.00000
      9       7.7131     -0.00000
     10       7.9463     -0.00000
     11       8.2617      0.00000
     12       9.1336      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1072      1.00000
      2      -6.8059      1.00000
      3      -4.7253      1.00000
      4      -1.9506      1.00000
      5       1.2198      1.00000
      6       2.8897     -0.03437
      7       4.1311     -0.00000
      8       5.1965     -0.00000
      9       6.0593     -0.00000
     10       7.2221     -0.00000
     11       7.8550     -0.00000
     12       8.4615      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2855      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2855      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2855      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2855      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2855      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1082      1.00000
      2      -4.8086      1.00000
      3      -2.7343      1.00000
      4      -0.7275      1.00000
      5      -0.0512      1.00000
      6       1.0015      1.00000
      7       2.8390     -0.00699
      8       3.4000     -0.00000
      9       5.3928     -0.00000
     10       6.6629     -0.00000
     11       7.3443     -0.00000
     12       8.2855      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6369      1.00000
      2      -3.5690      1.00000
      3      -2.3892      1.00000
      4      -2.2973      1.00000
      5      -0.5632      1.00000
      6       0.2788      1.00000
      7       2.4989      0.99691
      8       2.8847     -0.03299
      9       5.3692     -0.00000
     10       5.8616     -0.00000
     11       6.9867     -0.00000
     12       8.1018     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6369      1.00000
      2      -3.5690      1.00000
      3      -2.3892      1.00000
      4      -2.2973      1.00000
      5      -0.5632      1.00000
      6       0.2788      1.00000
      7       2.4989      0.99691
      8       2.8847     -0.03299
      9       5.3692     -0.00000
     10       5.8616     -0.00000
     11       6.9867     -0.00000
     12       8.1018     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6369      1.00000
      2      -3.5690      1.00000
      3      -2.3892      1.00000
      4      -2.2973      1.00000
      5      -0.5632      1.00000
      6       0.2788      1.00000
      7       2.4989      0.99691
      8       2.8847     -0.03299
      9       5.3692     -0.00000
     10       5.8616     -0.00000
     11       6.9867     -0.00000
     12       8.1018     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3568      1.00000
      2      -7.0559      1.00000
      3      -4.9770      1.00000
      4      -2.1966      1.00000
      5       1.0331      1.00000
      6       4.3960     -0.00000
      7       5.1044     -0.00000
      8       5.6429     -0.00000
      9       6.3729     -0.00000
     10       6.5456     -0.00000
     11       7.1316     -0.00000
     12       8.0130     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3568      1.00000
      2      -7.0559      1.00000
      3      -4.9770      1.00000
      4      -2.1966      1.00000
      5       1.0331      1.00000
      6       4.3960     -0.00000
      7       5.1044     -0.00000
      8       5.6429     -0.00000
      9       6.3729     -0.00000
     10       6.5456     -0.00000
     11       7.1316     -0.00000
     12       8.0130     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3568      1.00000
      2      -7.0559      1.00000
      3      -4.9770      1.00000
      4      -2.1966      1.00000
      5       1.0331      1.00000
      6       4.3960     -0.00000
      7       5.1044     -0.00000
      8       5.6429     -0.00000
      9       6.3729     -0.00000
     10       6.5456     -0.00000
     11       7.1316     -0.00000
     12       8.0130     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6107      1.00000
      2      -5.3099      1.00000
      3      -3.2285      1.00000
      4      -0.5143      1.00000
      5       1.5074      1.00000
      6       2.6344      0.62119
      7       3.1998     -0.00050
      8       4.2547     -0.00000
      9       4.8020     -0.00000
     10       5.5653     -0.00000
     11       6.6327     -0.00000
     12       7.3683     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3578      1.00000
      2      -3.0709      1.00000
      3      -1.6222      1.00000
      4      -1.1106      1.00000
      5      -0.2791      1.00000
      6       1.6224      1.00000
      7       2.1378      1.00064
      8       3.5590     -0.00000
      9       4.4613     -0.00000
     10       5.0848     -0.00000
     11       5.4789     -0.00000
     12       7.1004     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6099      1.00000
      2      -3.3189      1.00000
      3      -1.2736      1.00000
      4       0.6765      1.00000
      5       0.7582      1.00000
      6       1.3299      1.00000
      7       2.1387      1.00064
      8       2.5767      0.83236
      9       4.0088     -0.00000
     10       4.7295     -0.00000
     11       4.9289     -0.00000
     12       6.8520     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6099      1.00000
      2      -3.3189      1.00000
      3      -1.2736      1.00000
      4       0.6765      1.00000
      5       0.7582      1.00000
      6       1.3299      1.00000
      7       2.1387      1.00064
      8       2.5767      0.83236
      9       4.0088     -0.00000
     10       4.7295     -0.00000
     11       4.9289     -0.00000
     12       6.8513     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6099      1.00000
      2      -3.3189      1.00000
      3      -1.2736      1.00000
      4       0.6765      1.00000
      5       0.7582      1.00000
      6       1.3299      1.00000
      7       2.1387      1.00064
      8       2.5767      0.83236
      9       4.0088     -0.00000
     10       4.7295     -0.00000
     11       4.9289     -0.00000
     12       6.8513     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1550      1.00000
      2      -2.0739      1.00000
      3      -0.9086      1.00000
      4      -0.8618      1.00000
      5       0.5685      1.00000
      6       0.7552      1.00000
      7       1.6372      1.00000
      8       1.8424      1.00000
      9       3.9914     -0.00000
     10       4.3095     -0.00000
     11       4.7007     -0.00000
     12       6.7638     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1550      1.00000
      2      -2.0739      1.00000
      3      -0.9086      1.00000
      4      -0.8618      1.00000
      5       0.5685      1.00000
      6       0.7552      1.00000
      7       1.6372      1.00000
      8       1.8424      1.00000
      9       3.9914     -0.00000
     10       4.3095     -0.00000
     11       4.7007     -0.00000
     12       6.7638     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1550      1.00000
      2      -2.0739      1.00000
      3      -0.9086      1.00000
      4      -0.8618      1.00000
      5       0.5685      1.00000
      6       0.7552      1.00000
      7       1.6372      1.00000
      8       1.8424      1.00000
      9       3.9914     -0.00000
     10       4.3095     -0.00000
     11       4.7007     -0.00000
     12       6.7638     -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
117.909 -62.963  -0.000  -0.317   0.000   0.000   0.013  -0.000
-62.963  33.622   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
 -0.317   0.160  -0.000   1.645   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
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0007: real time      0.0008
    FORHF :  cpu time     98.8211: real time     99.1886
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1395: real time      1.1421
    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
 -----------------------------------------------------------------------------------------------
   -.716E-07 0.653E-06 0.155E+03   0.419E-13 0.244E-13 -.154E+03   -.215E-06 -.639E-06 -.947E+00
   0.314E-05 -.611E-06 0.508E+02   -.132E-12 -.788E-13 -.513E+02   -.399E-05 0.713E-06 0.532E+00
   0.329E-05 -.891E-06 -.510E+02   0.134E-12 0.778E-13 0.515E+02   -.366E-05 0.809E-06 -.490E+00
   0.413E-05 -.185E-05 -.155E+03   -.396E-13 -.240E-13 0.154E+03   -.428E-05 0.177E-05 0.929E+00
 -----------------------------------------------------------------------------------------------
   0.931E-05 -.392E-05 -.155E-01   0.416E-14 -.674E-15 0.000E+00   -.121E-04 0.266E-05 0.248E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.047487
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.026226
      2.85746      1.64976      4.68703        -0.000000     -0.000000     -0.008060
      0.00000      0.00000      7.02636         0.000001      0.000001      0.029321
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001      0.011283


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92933979 eV

  energy  without entropy=      -10.92855054  energy(sigma->0) =      -10.92907670
 
 d Force =-0.1974723E-04[-0.591E-04, 0.196E-04]  d Energy =-0.1404701E-04-0.570E-05
 d Force =-0.4948202E+00[-0.495E+00,-0.495E+00]  d Ewald  =-0.4948202E+00 0.346E-08


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


    POTLOK:  cpu time      1.1441: real time      1.1467


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




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


    WAVPRE:  cpu time      0.0032: real time      0.0507
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0294: real time      0.0295
    POTLOK:  cpu time      1.1433: real time      1.1459
    EDDIAG:  cpu time    135.1787: real time    135.6824
    CHARGE:  cpu time      0.0762: real time      0.0765
 writing wavefunctions
     LOOP+:  cpu time   1190.0303: real time   1194.7219


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


    POTLOK:  cpu time      0.3766: real time      0.3778
    SETDIJ:  cpu time      0.7668: real time      0.7682
    TRIAL :  cpu time    134.8214: real time    135.3328
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.0470: real time    136.6202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1420848E-03  (-0.2127733E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024758 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97461162
  -Hartree energ DENC   =      -503.84580184
  -exchange      EXHF   =        26.46690904
  -V(xc)+E(xc)   XCENC  =       -66.90108232
  PAW double counting   =     82811.12659802   -82730.36503823
  entropy T*S    EENTRO =        -0.00078839
  eigenvalues    EBANDS =       -34.29403872
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92919181 eV

  energy without entropy =      -10.92840342  energy(sigma->0) =      -10.92892901
  exchange ACFDT corr.  =        -0.00258129  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3772: real time      0.3785
    SETDIJ:  cpu time      0.7670: real time      0.7683
    TRIAL :  cpu time    135.0176: real time    135.5206
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0767: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.2406: real time    136.7465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1222691E-03  (-0.4200785E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0024721 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97461162
  -Hartree energ DENC   =      -503.58602779
  -exchange      EXHF   =        26.46548081
  -V(xc)+E(xc)   XCENC  =       -66.90157963
  PAW double counting   =     82811.27837649   -82730.51675346
  entropy T*S    EENTRO =        -0.00079405
  eigenvalues    EBANDS =       -34.55206689
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92931408 eV

  energy without entropy =      -10.92852003  energy(sigma->0) =      -10.92904940
  exchange ACFDT corr.  =        -0.00258107  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3797: real time      0.3809
    SETDIJ:  cpu time      0.7655: real time      0.7668
    TRIAL :  cpu time    135.2027: real time    135.7043
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.4267: real time    136.9310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6400010E-05  (-0.2995777E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0024720 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97461162
  -Hartree energ DENC   =      -503.41311568
  -exchange      EXHF   =        26.46439577
  -V(xc)+E(xc)   XCENC  =       -66.90195847
  PAW double counting   =     82812.21407192   -82731.45241864
  entropy T*S    EENTRO =        -0.00079516
  eigenvalues    EBANDS =       -34.72354610
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932048 eV

  energy without entropy =      -10.92852532  energy(sigma->0) =      -10.92905543
  exchange ACFDT corr.  =        -0.00258227  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3784: real time      0.3797
    SETDIJ:  cpu time      0.7651: real time      0.7664
    TRIAL :  cpu time    135.0061: real time    135.5083
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.2283: real time    136.7334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1995896E-04  (-0.2683415E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0024736 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97461162
  -Hartree energ DENC   =      -503.42915702
  -exchange      EXHF   =        26.46422906
  -V(xc)+E(xc)   XCENC  =       -66.90202026
  PAW double counting   =     82814.02739018   -82733.26574991
  entropy T*S    EENTRO =        -0.00079408
  eigenvalues    EBANDS =       -34.70728210
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934044 eV

  energy without entropy =      -10.92854636  energy(sigma->0) =      -10.92907575
  exchange ACFDT corr.  =        -0.00258326  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3790: real time      0.3802
    SETDIJ:  cpu time      0.7654: real time      0.7667
    TRIAL :  cpu time    135.2454: real time    135.7478
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0763: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.4682: real time    136.9735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385105E-04  (-0.3959221E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0024747 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97461162
  -Hartree energ DENC   =      -503.52073523
  -exchange      EXHF   =        26.46453913
  -V(xc)+E(xc)   XCENC  =       -66.90191688
  PAW double counting   =     82816.58470043   -82735.82307723
  entropy T*S    EENTRO =        -0.00079370
  eigenvalues    EBANDS =       -34.61611520
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935429 eV

  energy without entropy =      -10.92856059  energy(sigma->0) =      -10.92908972
  exchange ACFDT corr.  =        -0.00258390  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3775: real time      0.3788
    SETDIJ:  cpu time      0.7648: real time      0.7661
    TRIAL :  cpu time    134.6703: real time    135.1661
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    134.7394: real time    135.2407
    CHARGE:  cpu time      0.0761: real time      0.0764
    --------------------------------------------
      LOOP:  cpu time    270.6304: real time    271.6303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6063697E-06  (-0.3327106E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0024743 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.97461162
  -Hartree energ DENC   =      -503.57075371
  -exchange      EXHF   =        26.46481647
  -V(xc)+E(xc)   XCENC  =       -66.90182837
  PAW double counting   =     82819.43811886   -82738.67651744
  entropy T*S    EENTRO =        -0.00079475
  eigenvalues    EBANDS =       -34.56642189
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935368 eV

  energy without entropy =      -10.92855894  energy(sigma->0) =      -10.92908877
  exchange ACFDT corr.  =        -0.00258427  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0074


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3758       2 -70.4056       3 -70.4063       4 -70.3811
 
 
 
 E-fermi :   2.6657     XC(G=0):  -4.7816     alpha+bet : -8.1680

 Fermi energy:         2.6657223378

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3229      1.00000
      2     -10.0360      1.00000
      3      -7.9771      1.00000
      4      -5.2244      1.00000
      5      -1.8962      1.00000
      6       2.0517      1.00006
      7       4.5170     -0.00000
      8       6.5175     -0.00000
      9       6.7120     -0.00000
     10      10.8454      0.00000
     11      10.8475      0.00000
     12      15.5936      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0749      1.00000
      2      -9.7876      1.00000
      3      -7.7268      1.00000
      4      -4.9694      1.00000
      5      -1.6461      1.00000
      6       2.2975      1.01282
      7       4.7280     -0.00000
      8       6.7238     -0.00000
      9       6.9127     -0.00000
     10      10.9787      0.00000
     11      11.0274      0.00000
     12      12.3617      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0749      1.00000
      2      -9.7876      1.00000
      3      -7.7268      1.00000
      4      -4.9694      1.00000
      5      -1.6461      1.00000
      6       2.2975      1.01282
      7       4.7280     -0.00000
      8       6.7238     -0.00000
      9       6.9127     -0.00000
     10      10.9787      0.00000
     11      11.0274      0.00000
     12      12.3617      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0749      1.00000
      2      -9.7876      1.00000
      3      -7.7268      1.00000
      4      -4.9694      1.00000
      5      -1.6461      1.00000
      6       2.2975      1.01282
      7       4.7280     -0.00000
      8       6.7238     -0.00000
      9       6.9127     -0.00000
     10      10.9787      0.00000
     11      11.0274      0.00000
     12      12.3617      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3303      1.00000
      2      -9.0422      1.00000
      3      -6.9758      1.00000
      4      -4.2070      1.00000
      5      -0.8999      1.00000
      6       3.0004     -0.01984
      7       5.3424     -0.00000
      8       7.2775     -0.00000
      9       7.4528     -0.00000
     10       8.6229      0.00000
     11       9.4507      0.00000
     12      11.1770      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3303      1.00000
      2      -9.0422      1.00000
      3      -6.9758      1.00000
      4      -4.2070      1.00000
      5      -0.8999      1.00000
      6       3.0004     -0.01984
      7       5.3424     -0.00000
      8       7.2775     -0.00000
      9       7.4528     -0.00000
     10       8.6229      0.00000
     11       9.4507      0.00000
     12      11.1770      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3303      1.00000
      2      -9.0422      1.00000
      3      -6.9758      1.00000
      4      -4.2070      1.00000
      5      -0.8999      1.00000
      6       3.0004     -0.01984
      7       5.3424     -0.00000
      8       7.2775     -0.00000
      9       7.4528     -0.00000
     10       8.6229      0.00000
     11       9.4507      0.00000
     12      11.1770      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -7.7979      1.00000
      3      -5.7224      1.00000
      4      -2.9443      1.00000
      5       0.3196      1.00000
      6       3.8639     -0.00000
      7       4.8034     -0.00000
      8       5.8366     -0.00000
      9       6.4651     -0.00000
     10       7.6504     -0.00000
     11       8.3836      0.00000
     12       8.6604      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -7.7979      1.00000
      3      -5.7224      1.00000
      4      -2.9443      1.00000
      5       0.3196      1.00000
      6       3.8639     -0.00000
      7       4.8034     -0.00000
      8       5.8366     -0.00000
      9       6.4651     -0.00000
     10       7.6504     -0.00000
     11       8.3836      0.00000
     12       8.6604      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -7.7979      1.00000
      3      -5.7224      1.00000
      4      -2.9443      1.00000
      5       0.3196      1.00000
      6       3.8639     -0.00000
      7       4.8034     -0.00000
      8       5.8366     -0.00000
      9       6.4651     -0.00000
     10       7.6504     -0.00000
     11       8.3836      0.00000
     12       8.6605      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3428      1.00000
      2      -6.0514      1.00000
      3      -3.9676      1.00000
      4      -1.2349      1.00000
      5       0.8128      1.00000
      6       1.9870      1.00001
      7       2.5376      0.94139
      8       4.2891     -0.00000
      9       5.7736     -0.00000
     10       6.8390     -0.00000
     11       7.8950     -0.00000
     12       9.8633      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3428      1.00000
      2      -6.0514      1.00000
      3      -3.9676      1.00000
      4      -1.2349      1.00000
      5       0.8128      1.00000
      6       1.9870      1.00001
      7       2.5376      0.94139
      8       4.2891     -0.00000
      9       5.7736     -0.00000
     10       6.8390     -0.00000
     11       7.8950     -0.00000
     12       9.9181      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3428      1.00000
      2      -6.0514      1.00000
      3      -3.9676      1.00000
      4      -1.2349      1.00000
      5       0.8128      1.00000
      6       1.9870      1.00001
      7       2.5376      0.94139
      8       4.2891     -0.00000
      9       5.7736     -0.00000
     10       6.8390     -0.00000
     11       7.8950     -0.00000
     12      10.0406      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -3.8070      1.00000
      3      -2.3441      1.00000
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     10       6.7641     -0.00000
     11       7.6777     -0.00000
     12       9.8368      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -3.8070      1.00000
      3      -2.3441      1.00000
      4      -1.8246      1.00000
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     10       6.7641     -0.00000
     11       7.6777     -0.00000
     12       9.8368      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -3.8070      1.00000
      3      -2.3441      1.00000
      4      -1.8246      1.00000
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     10       6.7641     -0.00000
     11       7.6777     -0.00000
     12       9.8368      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5786      1.00000
      2      -9.2907      1.00000
      3      -7.2262      1.00000
      4      -4.4608      1.00000
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      7       5.1430     -0.00000
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      9       7.2956     -0.00000
     10      10.4604      0.00000
     11      10.4792      0.00000
     12      11.1739      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5786      1.00000
      2      -9.2907      1.00000
      3      -7.2262      1.00000
      4      -4.4608      1.00000
      5      -1.1478      1.00000
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      9       7.2956     -0.00000
     10      10.4605      0.00000
     11      10.4792      0.00000
     12      11.2493      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5786      1.00000
      2      -9.2907      1.00000
      3      -7.2262      1.00000
      4      -4.4608      1.00000
      5      -1.1478      1.00000
      6       2.7723      0.11370
      7       5.1430     -0.00000
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      9       7.2956     -0.00000
     10      10.4604      0.00000
     11      10.4792      0.00000
     12      11.1798      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
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      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2605      0.00000
     12       9.1506      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
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     10       7.9443     -0.00000
     11       8.2605      0.00000
     12       9.1498      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
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      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2605      0.00000
     12       9.1506      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
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     10       7.9443     -0.00000
     11       8.2605      0.00000
     12       9.1506      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
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     10       7.9443     -0.00000
     11       8.2605      0.00000
     12       9.1506      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
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     10       7.9443     -0.00000
     11       8.2605      0.00000
     12       9.1506      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
      3      -4.7198      1.00000
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      8       5.1970     -0.00000
      9       6.0653     -0.00000
     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
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     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
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     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
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     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
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     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
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     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
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     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2876      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
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     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2876      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
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     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2876      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
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     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2876      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
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     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2876      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
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     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2876      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6219      1.00000
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     10       5.8650     -0.00000
     11       6.9990     -0.00000
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 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6219      1.00000
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      8       2.8889     -0.03272
      9       5.3733     -0.00000
     10       5.8650     -0.00000
     11       6.9990     -0.00000
     12       8.1042     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6219      1.00000
      2      -3.5536      1.00000
      3      -2.3826      1.00000
      4      -2.2936      1.00000
      5      -0.5575      1.00000
      6       0.2837      1.00000
      7       2.4997      0.99830
      8       2.8889     -0.03272
      9       5.3733     -0.00000
     10       5.8650     -0.00000
     11       6.9990     -0.00000
     12       8.1042     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3417      1.00000
      2      -7.0511      1.00000
      3      -4.9715      1.00000
      4      -2.1942      1.00000
      5       1.0370      1.00000
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      8       5.6517     -0.00000
      9       6.3768     -0.00000
     10       6.5510     -0.00000
     11       7.1277     -0.00000
     12       8.0195     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3417      1.00000
      2      -7.0511      1.00000
      3      -4.9715      1.00000
      4      -2.1942      1.00000
      5       1.0370      1.00000
      6       4.4011     -0.00000
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      9       6.3768     -0.00000
     10       6.5510     -0.00000
     11       7.1277     -0.00000
     12       8.0195     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3417      1.00000
      2      -7.0511      1.00000
      3      -4.9715      1.00000
      4      -2.1942      1.00000
      5       1.0370      1.00000
      6       4.4011     -0.00000
      7       5.1177     -0.00000
      8       5.6517     -0.00000
      9       6.3768     -0.00000
     10       6.5510     -0.00000
     11       7.1277     -0.00000
     12       8.0195     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
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      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
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      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
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     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
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      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
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      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
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      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5947      1.00000
      2      -3.3139      1.00000
      3      -1.2678      1.00000
      4       0.6891      1.00000
      5       0.7736      1.00000
      6       1.3368      1.00000
      7       2.1417      1.00065
      8       2.5807      0.83241
      9       4.0145     -0.00000
     10       4.7309     -0.00000
     11       4.9353     -0.00000
     12       6.8521     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5947      1.00000
      2      -3.3139      1.00000
      3      -1.2678      1.00000
      4       0.6891      1.00000
      5       0.7736      1.00000
      6       1.3368      1.00000
      7       2.1417      1.00065
      8       2.5807      0.83241
      9       4.0145     -0.00000
     10       4.7309     -0.00000
     11       4.9353     -0.00000
     12       6.8528     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5947      1.00000
      2      -3.3139      1.00000
      3      -1.2678      1.00000
      4       0.6891      1.00000
      5       0.7736      1.00000
      6       1.3368      1.00000
      7       2.1417      1.00065
      8       2.5807      0.83241
      9       4.0145     -0.00000
     10       4.7309     -0.00000
     11       4.9353     -0.00000
     12       6.8539     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1398      1.00000
      2      -2.0585      1.00000
      3      -0.9020      1.00000
      4      -0.8579      1.00000
      5       0.5837      1.00000
      6       0.7618      1.00000
      7       1.6422      1.00000
      8       1.8461      1.00000
      9       3.9950     -0.00000
     10       4.3099     -0.00000
     11       4.7058     -0.00000
     12       6.7662     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1398      1.00000
      2      -2.0585      1.00000
      3      -0.9020      1.00000
      4      -0.8579      1.00000
      5       0.5837      1.00000
      6       0.7618      1.00000
      7       1.6422      1.00000
      8       1.8461      1.00000
      9       3.9950     -0.00000
     10       4.3099     -0.00000
     11       4.7058     -0.00000
     12       6.7662     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1398      1.00000
      2      -2.0585      1.00000
      3      -0.9020      1.00000
      4      -0.8579      1.00000
      5       0.5837      1.00000
      6       0.7618      1.00000
      7       1.6422      1.00000
      8       1.8461      1.00000
      9       3.9950     -0.00000
     10       4.3099     -0.00000
     11       4.7058     -0.00000
     12       6.7662     -0.00000
 Fermi energy:         2.6657223378

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3229      1.00000
      2     -10.0360      1.00000
      3      -7.9771      1.00000
      4      -5.2244      1.00000
      5      -1.8962      1.00000
      6       2.0517      1.00006
      7       4.5170     -0.00000
      8       6.5175     -0.00000
      9       6.7120     -0.00000
     10      10.8454      0.00000
     11      10.8475      0.00000
     12      15.5929      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0749      1.00000
      2      -9.7876      1.00000
      3      -7.7268      1.00000
      4      -4.9694      1.00000
      5      -1.6461      1.00000
      6       2.2975      1.01282
      7       4.7281     -0.00000
      8       6.7238     -0.00000
      9       6.9127     -0.00000
     10      10.9787      0.00000
     11      11.0274      0.00000
     12      12.3617      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0749      1.00000
      2      -9.7876      1.00000
      3      -7.7268      1.00000
      4      -4.9694      1.00000
      5      -1.6461      1.00000
      6       2.2975      1.01282
      7       4.7281     -0.00000
      8       6.7238     -0.00000
      9       6.9127     -0.00000
     10      10.9787      0.00000
     11      11.0274      0.00000
     12      12.3617      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0749      1.00000
      2      -9.7876      1.00000
      3      -7.7268      1.00000
      4      -4.9694      1.00000
      5      -1.6461      1.00000
      6       2.2975      1.01282
      7       4.7281     -0.00000
      8       6.7238     -0.00000
      9       6.9127     -0.00000
     10      10.9787      0.00000
     11      11.0274      0.00000
     12      12.3617      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3303      1.00000
      2      -9.0422      1.00000
      3      -6.9758      1.00000
      4      -4.2070      1.00000
      5      -0.8999      1.00000
      6       3.0004     -0.01984
      7       5.3424     -0.00000
      8       7.2775     -0.00000
      9       7.4528     -0.00000
     10       8.6229      0.00000
     11       9.4507      0.00000
     12      11.1770      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3303      1.00000
      2      -9.0422      1.00000
      3      -6.9758      1.00000
      4      -4.2070      1.00000
      5      -0.8999      1.00000
      6       3.0004     -0.01984
      7       5.3424     -0.00000
      8       7.2775     -0.00000
      9       7.4528     -0.00000
     10       8.6229      0.00000
     11       9.4507      0.00000
     12      11.1770      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3303      1.00000
      2      -9.0422      1.00000
      3      -6.9758      1.00000
      4      -4.2070      1.00000
      5      -0.8999      1.00000
      6       3.0004     -0.01984
      7       5.3424     -0.00000
      8       7.2775     -0.00000
      9       7.4528     -0.00000
     10       8.6229      0.00000
     11       9.4507      0.00000
     12      11.1770      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -7.7979      1.00000
      3      -5.7224      1.00000
      4      -2.9443      1.00000
      5       0.3196      1.00000
      6       3.8639     -0.00000
      7       4.8034     -0.00000
      8       5.8366     -0.00000
      9       6.4651     -0.00000
     10       7.6504     -0.00000
     11       8.3836      0.00000
     12       8.6604      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -7.7979      1.00000
      3      -5.7224      1.00000
      4      -2.9443      1.00000
      5       0.3196      1.00000
      6       3.8639     -0.00000
      7       4.8034     -0.00000
      8       5.8366     -0.00000
      9       6.4651     -0.00000
     10       7.6504     -0.00000
     11       8.3836      0.00000
     12       8.6604      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -7.7979      1.00000
      3      -5.7224      1.00000
      4      -2.9443      1.00000
      5       0.3196      1.00000
      6       3.8639     -0.00000
      7       4.8034     -0.00000
      8       5.8366     -0.00000
      9       6.4651     -0.00000
     10       7.6504     -0.00000
     11       8.3836      0.00000
     12       8.6604      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3428      1.00000
      2      -6.0514      1.00000
      3      -3.9676      1.00000
      4      -1.2349      1.00000
      5       0.8128      1.00000
      6       1.9870      1.00001
      7       2.5376      0.94139
      8       4.2891     -0.00000
      9       5.7736     -0.00000
     10       6.8390     -0.00000
     11       7.8950     -0.00000
     12       9.5695      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3428      1.00000
      2      -6.0514      1.00000
      3      -3.9676      1.00000
      4      -1.2349      1.00000
      5       0.8128      1.00000
      6       1.9870      1.00001
      7       2.5376      0.94139
      8       4.2891     -0.00000
      9       5.7736     -0.00000
     10       6.8390     -0.00000
     11       7.8950     -0.00000
     12       9.8603      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3428      1.00000
      2      -6.0514      1.00000
      3      -3.9676      1.00000
      4      -1.2349      1.00000
      5       0.8128      1.00000
      6       1.9870      1.00001
      7       2.5376      0.94139
      8       4.2891     -0.00000
      9       5.7736     -0.00000
     10       6.8390     -0.00000
     11       7.8950     -0.00000
     12       9.6576      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -3.8070      1.00000
      3      -2.3441      1.00000
      4      -1.8246      1.00000
      5      -1.0015      1.00000
      6       0.9318      1.00000
      7       1.5235      1.00000
      8       3.8820     -0.00000
      9       4.2881     -0.00000
     10       6.7641     -0.00000
     11       7.6777     -0.00000
     12       9.8368      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -3.8070      1.00000
      3      -2.3441      1.00000
      4      -1.8246      1.00000
      5      -1.0015      1.00000
      6       0.9318      1.00000
      7       1.5235      1.00000
      8       3.8820     -0.00000
      9       4.2881     -0.00000
     10       6.7641     -0.00000
     11       7.6777     -0.00000
     12       9.8368      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -3.8070      1.00000
      3      -2.3441      1.00000
      4      -1.8246      1.00000
      5      -1.0015      1.00000
      6       0.9318      1.00000
      7       1.5235      1.00000
      8       3.8820     -0.00000
      9       4.2881     -0.00000
     10       6.7641     -0.00000
     11       7.6777     -0.00000
     12       9.8368      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5786      1.00000
      2      -9.2907      1.00000
      3      -7.2262      1.00000
      4      -4.4608      1.00000
      5      -1.1478      1.00000
      6       2.7723      0.11370
      7       5.1430     -0.00000
      8       7.1257     -0.00000
      9       7.2956     -0.00000
     10      10.4604      0.00000
     11      10.4792      0.00000
     12      11.1751      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5786      1.00000
      2      -9.2907      1.00000
      3      -7.2262      1.00000
      4      -4.4608      1.00000
      5      -1.1478      1.00000
      6       2.7723      0.11370
      7       5.1430     -0.00000
      8       7.1257     -0.00000
      9       7.2956     -0.00000
     10      10.4604      0.00000
     11      10.4792      0.00000
     12      11.1741      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5786      1.00000
      2      -9.2907      1.00000
      3      -7.2262      1.00000
      4      -4.4608      1.00000
      5      -1.1478      1.00000
      6       2.7723      0.11370
      7       5.1430     -0.00000
      8       7.1257     -0.00000
      9       7.2956     -0.00000
     10      10.4604      0.00000
     11      10.4792      0.00000
     12      11.1790      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
      5      -0.1612      1.00000
      6       3.6491     -0.00000
      7       5.8533     -0.00000
      8       6.7149     -0.00000
      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2603      0.00000
     12       9.1448      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
      5      -0.1612      1.00000
      6       3.6491     -0.00000
      7       5.8533     -0.00000
      8       6.7149     -0.00000
      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2603      0.00000
     12       9.1461      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
      5      -0.1612      1.00000
      6       3.6491     -0.00000
      7       5.8533     -0.00000
      8       6.7149     -0.00000
      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2603      0.00000
     12       9.1456      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
      5      -0.1612      1.00000
      6       3.6491     -0.00000
      7       5.8533     -0.00000
      8       6.7149     -0.00000
      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2603      0.00000
     12       9.1448      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
      5      -0.1612      1.00000
      6       3.6491     -0.00000
      7       5.8533     -0.00000
      8       6.7149     -0.00000
      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2603      0.00000
     12       9.1445      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5853      1.00000
      2      -8.2961      1.00000
      3      -6.2242      1.00000
      4      -3.4479      1.00000
      5      -0.1612      1.00000
      6       3.6491     -0.00000
      7       5.8533     -0.00000
      8       6.7149     -0.00000
      9       7.7174     -0.00000
     10       7.9443     -0.00000
     11       8.2603      0.00000
     12       9.1451      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
      3      -4.7198      1.00000
      4      -1.9481      1.00000
      5       1.2243      1.00000
      6       2.9030     -0.03468
      7       4.1352     -0.00000
      8       5.1970     -0.00000
      9       6.0653     -0.00000
     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
      3      -4.7198      1.00000
      4      -1.9481      1.00000
      5       1.2243      1.00000
      6       2.9030     -0.03468
      7       4.1352     -0.00000
      8       5.1970     -0.00000
      9       6.0653     -0.00000
     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
      3      -4.7198      1.00000
      4      -1.9481      1.00000
      5       1.2243      1.00000
      6       2.9030     -0.03468
      7       4.1352     -0.00000
      8       5.1970     -0.00000
      9       6.0653     -0.00000
     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
      3      -4.7198      1.00000
      4      -1.9481      1.00000
      5       1.2243      1.00000
      6       2.9030     -0.03468
      7       4.1352     -0.00000
      8       5.1970     -0.00000
      9       6.0653     -0.00000
     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
      3      -4.7198      1.00000
      4      -1.9481      1.00000
      5       1.2243      1.00000
      6       2.9030     -0.03468
      7       4.1352     -0.00000
      8       5.1970     -0.00000
      9       6.0653     -0.00000
     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.8011      1.00000
      3      -4.7198      1.00000
      4      -1.9481      1.00000
      5       1.2243      1.00000
      6       2.9030     -0.03468
      7       4.1352     -0.00000
      8       5.1970     -0.00000
      9       6.0653     -0.00000
     10       7.2192     -0.00000
     11       7.8649     -0.00000
     12       8.4644      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
      4      -0.7135      1.00000
      5      -0.0469      1.00000
      6       1.0052      1.00000
      7       2.8435     -0.00795
      8       3.4046     -0.00000
      9       5.3961     -0.00000
     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2874      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
      4      -0.7135      1.00000
      5      -0.0469      1.00000
      6       1.0052      1.00000
      7       2.8435     -0.00795
      8       3.4046     -0.00000
      9       5.3961     -0.00000
     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2874      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
      4      -0.7135      1.00000
      5      -0.0469      1.00000
      6       1.0052      1.00000
      7       2.8435     -0.00795
      8       3.4046     -0.00000
      9       5.3961     -0.00000
     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2874      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
      4      -0.7135      1.00000
      5      -0.0469      1.00000
      6       1.0052      1.00000
      7       2.8435     -0.00795
      8       3.4046     -0.00000
      9       5.3961     -0.00000
     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2874      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
      4      -0.7135      1.00000
      5      -0.0469      1.00000
      6       1.0052      1.00000
      7       2.8435     -0.00795
      8       3.4046     -0.00000
      9       5.3961     -0.00000
     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2875      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -4.8037      1.00000
      3      -2.7286      1.00000
      4      -0.7135      1.00000
      5      -0.0469      1.00000
      6       1.0052      1.00000
      7       2.8435     -0.00795
      8       3.4046     -0.00000
      9       5.3961     -0.00000
     10       6.6663     -0.00000
     11       7.3529     -0.00000
     12       8.2875      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6219      1.00000
      2      -3.5536      1.00000
      3      -2.3826      1.00000
      4      -2.2936      1.00000
      5      -0.5575      1.00000
      6       0.2837      1.00000
      7       2.4997      0.99830
      8       2.8889     -0.03272
      9       5.3733     -0.00000
     10       5.8650     -0.00000
     11       6.9990     -0.00000
     12       8.1042     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6219      1.00000
      2      -3.5536      1.00000
      3      -2.3826      1.00000
      4      -2.2936      1.00000
      5      -0.5575      1.00000
      6       0.2837      1.00000
      7       2.4997      0.99830
      8       2.8889     -0.03272
      9       5.3733     -0.00000
     10       5.8650     -0.00000
     11       6.9990     -0.00000
     12       8.1042     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6219      1.00000
      2      -3.5536      1.00000
      3      -2.3826      1.00000
      4      -2.2936      1.00000
      5      -0.5575      1.00000
      6       0.2837      1.00000
      7       2.4997      0.99830
      8       2.8889     -0.03272
      9       5.3733     -0.00000
     10       5.8650     -0.00000
     11       6.9990     -0.00000
     12       8.1042     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3417      1.00000
      2      -7.0511      1.00000
      3      -4.9715      1.00000
      4      -2.1942      1.00000
      5       1.0370      1.00000
      6       4.4011     -0.00000
      7       5.1177     -0.00000
      8       5.6517     -0.00000
      9       6.3768     -0.00000
     10       6.5510     -0.00000
     11       7.1277     -0.00000
     12       8.0195     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3417      1.00000
      2      -7.0511      1.00000
      3      -4.9715      1.00000
      4      -2.1942      1.00000
      5       1.0370      1.00000
      6       4.4011     -0.00000
      7       5.1177     -0.00000
      8       5.6517     -0.00000
      9       6.3768     -0.00000
     10       6.5510     -0.00000
     11       7.1277     -0.00000
     12       8.0195     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3417      1.00000
      2      -7.0511      1.00000
      3      -4.9715      1.00000
      4      -2.1942      1.00000
      5       1.0370      1.00000
      6       4.4011     -0.00000
      7       5.1177     -0.00000
      8       5.6517     -0.00000
      9       6.3768     -0.00000
     10       6.5510     -0.00000
     11       7.1277     -0.00000
     12       8.0195     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5955      1.00000
      2      -5.3050      1.00000
      3      -3.2229      1.00000
      4      -0.5112      1.00000
      5       1.5212      1.00000
      6       2.6396      0.61913
      7       3.2040     -0.00050
      8       4.2679     -0.00000
      9       4.8084     -0.00000
     10       5.5686     -0.00000
     11       6.6330     -0.00000
     12       7.3723     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3426      1.00000
      2      -3.0659      1.00000
      3      -1.6069      1.00000
      4      -1.1044      1.00000
      5      -0.2745      1.00000
      6       1.6261      1.00000
      7       2.1422      1.00064
      8       3.5720     -0.00000
      9       4.4658     -0.00000
     10       5.0873     -0.00000
     11       5.4824     -0.00000
     12       7.1054     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5947      1.00000
      2      -3.3139      1.00000
      3      -1.2678      1.00000
      4       0.6891      1.00000
      5       0.7736      1.00000
      6       1.3368      1.00000
      7       2.1417      1.00065
      8       2.5807      0.83241
      9       4.0145     -0.00000
     10       4.7309     -0.00000
     11       4.9353     -0.00000
     12       6.8525     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5947      1.00000
      2      -3.3139      1.00000
      3      -1.2678      1.00000
      4       0.6891      1.00000
      5       0.7736      1.00000
      6       1.3368      1.00000
      7       2.1417      1.00065
      8       2.5807      0.83241
      9       4.0145     -0.00000
     10       4.7309     -0.00000
     11       4.9353     -0.00000
     12       6.8520     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5947      1.00000
      2      -3.3139      1.00000
      3      -1.2678      1.00000
      4       0.6891      1.00000
      5       0.7736      1.00000
      6       1.3368      1.00000
      7       2.1417      1.00065
      8       2.5807      0.83241
      9       4.0145     -0.00000
     10       4.7309     -0.00000
     11       4.9353     -0.00000
     12       6.8519     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1398      1.00000
      2      -2.0585      1.00000
      3      -0.9020      1.00000
      4      -0.8579      1.00000
      5       0.5837      1.00000
      6       0.7618      1.00000
      7       1.6422      1.00000
      8       1.8461      1.00000
      9       3.9950     -0.00000
     10       4.3099     -0.00000
     11       4.7058     -0.00000
     12       6.7662     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1398      1.00000
      2      -2.0585      1.00000
      3      -0.9020      1.00000
      4      -0.8579      1.00000
      5       0.5837      1.00000
      6       0.7618      1.00000
      7       1.6422      1.00000
      8       1.8461      1.00000
      9       3.9950     -0.00000
     10       4.3099     -0.00000
     11       4.7058     -0.00000
     12       6.7662     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1398      1.00000
      2      -2.0585      1.00000
      3      -0.9020      1.00000
      4      -0.8579      1.00000
      5       0.5837      1.00000
      6       0.7618      1.00000
      7       1.6422      1.00000
      8       1.8461      1.00000
      9       3.9950     -0.00000
     10       4.3099     -0.00000
     11       4.7058     -0.00000
     12       6.7662     -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  -0.004   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  -0.004  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.800  23.551   0.000  -0.004   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  -0.004  -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
117.907 -62.962   0.000  -0.315  -0.000  -0.000   0.013  -0.000
-62.962  33.622  -0.000   0.158   0.000   0.000  -0.005   0.000
  0.000  -0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.315   0.158   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      0.0007: real time      0.0008
    FORHF :  cpu time     98.9767: real time     99.3348
    FORNL :  cpu time      0.0458: real time      0.0460
    FORCOR:  cpu time      1.1369: real time      1.1394
    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
 -----------------------------------------------------------------------------------------------
   -.200E-05 0.164E-05 0.155E+03   0.417E-13 0.243E-13 -.154E+03   0.218E-05 -.174E-05 -.949E+00
   -.203E-05 0.103E-05 0.508E+02   -.124E-12 -.774E-13 -.513E+02   0.245E-05 -.124E-05 0.538E+00
   -.312E-05 0.272E-05 -.510E+02   0.135E-12 0.780E-13 0.515E+02   0.346E-05 -.288E-05 -.505E+00
   -.717E-05 0.453E-05 -.155E+03   -.485E-13 -.256E-13 0.154E+03   0.759E-05 -.514E-05 0.915E+00
 -----------------------------------------------------------------------------------------------
   -.165E-04 0.971E-05 -.554E-02   0.416E-14 -.674E-15 0.000E+00   0.157E-04 -.110E-04 -.699E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.027380
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.042790
      2.85746      1.64976      4.68851        -0.000001     -0.000000     -0.026148
      0.00000      0.00000      7.02828         0.000001      0.000000      0.010738
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002     -0.006422


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92935368 eV

  energy  without entropy=      -10.92855894  energy(sigma->0) =      -10.92908877
 
 d Force = 0.1316875E-04[-0.180E-04, 0.444E-04]  d Energy = 0.1389746E-04-0.729E-06
 d Force = 0.3717241E+00[ 0.372E+00, 0.372E+00]  d Ewald  = 0.3717241E+00-0.147E-08


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


    POTLOK:  cpu time      1.1442: real time      1.1466


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0601
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0297: real time      0.0299
    POTLOK:  cpu time      1.1451: real time      1.1476
    EDDIAG:  cpu time    135.5823: real time    136.0911
    CHARGE:  cpu time      0.0762: real time      0.0765
 writing wavefunctions
     LOOP+:  cpu time   1190.6316: real time   1195.3250


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


    POTLOK:  cpu time      0.3765: real time      0.3777
    SETDIJ:  cpu time      0.7661: real time      0.7674
    TRIAL :  cpu time    135.3729: real time    135.8766
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0769: real time      0.0772
    --------------------------------------------
      LOOP:  cpu time    136.5982: real time    137.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1503349E-03  (-0.2866698E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0024690 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.16045410
  -Hartree energ DENC   =      -503.43324334
  -exchange      EXHF   =        26.46421990
  -V(xc)+E(xc)   XCENC  =       -66.90208566
  PAW double counting   =     82824.66411853   -82743.90259977
  entropy T*S    EENTRO =        -0.00080300
  eigenvalues    EBANDS =       -34.88869206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92920396 eV

  energy without entropy =      -10.92840096  energy(sigma->0) =      -10.92893629
  exchange ACFDT corr.  =        -0.00259140  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3791: real time      0.3804
    SETDIJ:  cpu time      0.7660: real time      0.7673
    TRIAL :  cpu time    135.1036: real time    135.6048
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.3275: real time    136.8315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215589E-03  (-0.2006080E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0024700 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.16045410
  -Hartree energ DENC   =      -503.64802887
  -exchange      EXHF   =        26.46531996
  -V(xc)+E(xc)   XCENC  =       -66.90169966
  PAW double counting   =     82826.51864051   -82745.75715085
  entropy T*S    EENTRO =        -0.00079865
  eigenvalues    EBANDS =       -34.67549087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932551 eV

  energy without entropy =      -10.92852687  energy(sigma->0) =      -10.92905930
  exchange ACFDT corr.  =        -0.00259725  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3790: real time      0.3803
    SETDIJ:  cpu time      0.7664: real time      0.7677
    TRIAL :  cpu time    135.2607: real time    135.7723
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0768: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    136.4851: real time    136.9995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5278499E-05  (-0.5334187E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0024681 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.16045410
  -Hartree energ DENC   =      -503.79847537
  -exchange      EXHF   =        26.46618926
  -V(xc)+E(xc)   XCENC  =       -66.90138993
  PAW double counting   =     82828.97367414   -82748.21220432
  entropy T*S    EENTRO =        -0.00079681
  eigenvalues    EBANDS =       -34.52620262
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932024 eV

  energy without entropy =      -10.92852343  energy(sigma->0) =      -10.92905463
  exchange ACFDT corr.  =        -0.00259077  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3779: real time      0.3792
    SETDIJ:  cpu time      0.7662: real time      0.7677
    TRIAL :  cpu time    135.3401: real time    135.8524
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.5630: real time    137.0782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117226E-04  (-0.1706822E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024647 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.16045410
  -Hartree energ DENC   =      -503.79568576
  -exchange      EXHF   =        26.46633039
  -V(xc)+E(xc)   XCENC  =       -66.90133192
  PAW double counting   =     82831.38685195   -82750.62538705
  entropy T*S    EENTRO =        -0.00079694
  eigenvalues    EBANDS =       -34.52920947
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934141 eV

  energy without entropy =      -10.92854447  energy(sigma->0) =      -10.92907576
  exchange ACFDT corr.  =        -0.00258938  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3770: real time      0.3782
    SETDIJ:  cpu time      0.7659: real time      0.7673
    TRIAL :  cpu time    134.7667: real time    135.2684
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    135.9884: real time    136.4929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8139883E-05  (-0.1427143E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024618 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.16045410
  -Hartree energ DENC   =      -503.71873714
  -exchange      EXHF   =        26.46605430
  -V(xc)+E(xc)   XCENC  =       -66.90142117
  PAW double counting   =     82833.46029415   -82752.69880372
  entropy T*S    EENTRO =        -0.00079733
  eigenvalues    EBANDS =       -34.60582629
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934955 eV

  energy without entropy =      -10.92855222  energy(sigma->0) =      -10.92908377
  exchange ACFDT corr.  =        -0.00258823  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3783: real time      0.3796
    SETDIJ:  cpu time      0.7650: real time      0.7663
    TRIAL :  cpu time    135.1613: real time    135.6713
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    134.9337: real time    135.4452
    CHARGE:  cpu time      0.0761: real time      0.0764
    --------------------------------------------
      LOOP:  cpu time    271.3166: real time    272.3410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3299112E-05  (-0.1030103E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024599 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.16045410
  -Hartree energ DENC   =      -503.67174933
  -exchange      EXHF   =        26.46588701
  -V(xc)+E(xc)   XCENC  =       -66.90148469
  PAW double counting   =     82835.30712932   -82754.54562927
  entropy T*S    EENTRO =        -0.00079689
  eigenvalues    EBANDS =       -34.65256745
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935285 eV

  energy without entropy =      -10.92855596  energy(sigma->0) =      -10.92908722
  exchange ACFDT corr.  =        -0.00258787  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9234


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3698       2 -70.4219       3 -70.4241       4 -70.3802
 
 
 
 E-fermi :   2.6652     XC(G=0):  -4.7815     alpha+bet : -8.1680

 Fermi energy:         2.6651788103

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3370      1.00000
      2     -10.0411      1.00000
      3      -7.9821      1.00000
      4      -5.2277      1.00000
      5      -1.9002      1.00000
      6       2.0509      1.00006
      7       4.5219     -0.00000
      8       6.5222     -0.00000
      9       6.7149     -0.00000
     10      10.8474      0.00000
     11      10.8496      0.00000
     12      15.5786      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0890      1.00000
      2      -9.7927      1.00000
      3      -7.7318      1.00000
      4      -4.9727      1.00000
      5      -1.6501      1.00000
      6       2.2968      1.01299
      7       4.7329     -0.00000
      8       6.7284     -0.00000
      9       6.9156     -0.00000
     10      10.9803      0.00000
     11      11.0292      0.00000
     12      12.3480      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0890      1.00000
      2      -9.7927      1.00000
      3      -7.7318      1.00000
      4      -4.9727      1.00000
      5      -1.6501      1.00000
      6       2.2968      1.01299
      7       4.7329     -0.00000
      8       6.7284     -0.00000
      9       6.9156     -0.00000
     10      10.9803      0.00000
     11      11.0292      0.00000
     12      12.3480      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0890      1.00000
      2      -9.7927      1.00000
      3      -7.7318      1.00000
      4      -4.9727      1.00000
      5      -1.6501      1.00000
      6       2.2968      1.01299
      7       4.7329     -0.00000
      8       6.7284     -0.00000
      9       6.9156     -0.00000
     10      10.9803      0.00000
     11      11.0292      0.00000
     12      12.3480      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -9.0472      1.00000
      3      -6.9808      1.00000
      4      -4.2103      1.00000
      5      -0.9039      1.00000
      6       2.9996     -0.01962
      7       5.3471     -0.00000
      8       7.2805     -0.00000
      9       7.4554     -0.00000
     10       8.6109      0.00000
     11       9.4458      0.00000
     12      11.1721      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -9.0472      1.00000
      3      -6.9808      1.00000
      4      -4.2103      1.00000
      5      -0.9039      1.00000
      6       2.9996     -0.01962
      7       5.3471     -0.00000
      8       7.2805     -0.00000
      9       7.4554     -0.00000
     10       8.6109      0.00000
     11       9.4458      0.00000
     12      11.1721      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -9.0472      1.00000
      3      -6.9808      1.00000
      4      -4.2103      1.00000
      5      -0.9039      1.00000
      6       2.9996     -0.01962
      7       5.3471     -0.00000
      8       7.2805     -0.00000
      9       7.4554     -0.00000
     10       8.6109      0.00000
     11       9.4458      0.00000
     12      11.1721      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1019      1.00000
      2      -7.8030      1.00000
      3      -5.7275      1.00000
      4      -2.9477      1.00000
      5       0.3155      1.00000
      6       3.8589     -0.00000
      7       4.7952     -0.00000
      8       5.8311     -0.00000
      9       6.4689     -0.00000
     10       7.6457     -0.00000
     11       8.3876      0.00000
     12       8.6628      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1019      1.00000
      2      -7.8030      1.00000
      3      -5.7275      1.00000
      4      -2.9477      1.00000
      5       0.3155      1.00000
      6       3.8589     -0.00000
      7       4.7952     -0.00000
      8       5.8311     -0.00000
      9       6.4689     -0.00000
     10       7.6457     -0.00000
     11       8.3876      0.00000
     12       8.6628      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1019      1.00000
      2      -7.8030      1.00000
      3      -5.7275      1.00000
      4      -2.9477      1.00000
      5       0.3155      1.00000
      6       3.8589     -0.00000
      7       4.7952     -0.00000
      8       5.8311     -0.00000
      9       6.4689     -0.00000
     10       7.6457     -0.00000
     11       8.3876      0.00000
     12       8.6628      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.0566      1.00000
      3      -3.9729      1.00000
      4      -1.2388      1.00000
      5       0.7998      1.00000
      6       1.9826      1.00001
      7       2.5332      0.94141
      8       4.2836     -0.00000
      9       5.7723     -0.00000
     10       6.8354     -0.00000
     11       7.8997     -0.00000
     12       9.8141      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.0566      1.00000
      3      -3.9729      1.00000
      4      -1.2388      1.00000
      5       0.7998      1.00000
      6       1.9826      1.00001
      7       2.5332      0.94140
      8       4.2836     -0.00000
      9       5.7723     -0.00000
     10       6.8354     -0.00000
     11       7.8997     -0.00000
     12       9.8681      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.0566      1.00000
      3      -3.9729      1.00000
      4      -1.2388      1.00000
      5       0.7998      1.00000
      6       1.9826      1.00001
      7       2.5332      0.94140
      8       4.2836     -0.00000
      9       5.7723     -0.00000
     10       6.8354     -0.00000
     11       7.8997     -0.00000
     12       9.9951      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1034      1.00000
      2      -3.8123      1.00000
      3      -2.3584      1.00000
      4      -1.8303      1.00000
      5      -1.0063      1.00000
      6       0.9283      1.00000
      7       1.5191      1.00000
      8       3.8785     -0.00000
      9       4.2841     -0.00000
     10       6.7605     -0.00000
     11       7.6765     -0.00000
     12       9.8225      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1034      1.00000
      2      -3.8123      1.00000
      3      -2.3584      1.00000
      4      -1.8303      1.00000
      5      -1.0063      1.00000
      6       0.9283      1.00000
      7       1.5191      1.00000
      8       3.8785     -0.00000
      9       4.2841     -0.00000
     10       6.7605     -0.00000
     11       7.6765     -0.00000
     12       9.8225      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1034      1.00000
      2      -3.8123      1.00000
      3      -2.3584      1.00000
      4      -1.8303      1.00000
      5      -1.0063      1.00000
      6       0.9283      1.00000
      7       1.5191      1.00000
      8       3.8785     -0.00000
      9       4.2841     -0.00000
     10       6.7605     -0.00000
     11       7.6765     -0.00000
     12       9.8225      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5927      1.00000
      2      -9.2958      1.00000
      3      -7.2312      1.00000
      4      -4.4641      1.00000
      5      -1.1518      1.00000
      6       2.7715      0.11126
      7       5.1478     -0.00000
      8       7.1302     -0.00000
      9       7.2983     -0.00000
     10      10.4490      0.00000
     11      10.4660      0.00000
     12      11.1711      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5927      1.00000
      2      -9.2958      1.00000
      3      -7.2312      1.00000
      4      -4.4641      1.00000
      5      -1.1518      1.00000
      6       2.7715      0.11126
      7       5.1478     -0.00000
      8       7.1302     -0.00000
      9       7.2983     -0.00000
     10      10.4490      0.00000
     11      10.4660      0.00000
     12      11.2444      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5927      1.00000
      2      -9.2958      1.00000
      3      -7.2312      1.00000
      4      -4.4641      1.00000
      5      -1.1518      1.00000
      6       2.7715      0.11126
      7       5.1478     -0.00000
      8       7.1302     -0.00000
      9       7.2983     -0.00000
     10      10.4490      0.00000
     11      10.4660      0.00000
     12      11.1766      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
      4      -3.4513      1.00000
      5      -0.1652      1.00000
      6       3.6479     -0.00000
      7       5.8554     -0.00000
      8       6.7062     -0.00000
      9       7.7127     -0.00000
     10       7.9461     -0.00000
     11       8.2614      0.00000
     12       9.1391      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
      4      -3.4513      1.00000
      5      -0.1652      1.00000
      6       3.6479     -0.00000
      7       5.8554     -0.00000
      8       6.7062     -0.00000
      9       7.7127     -0.00000
     10       7.9461     -0.00000
     11       8.2614      0.00000
     12       9.1384      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
      4      -3.4513      1.00000
      5      -0.1652      1.00000
      6       3.6479     -0.00000
      7       5.8554     -0.00000
      8       6.7062     -0.00000
      9       7.7127     -0.00000
     10       7.9461     -0.00000
     11       8.2614      0.00000
     12       9.1391      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
      4      -3.4513      1.00000
      5      -0.1652      1.00000
      6       3.6479     -0.00000
      7       5.8554     -0.00000
      8       6.7062     -0.00000
      9       7.7127     -0.00000
     10       7.9461     -0.00000
     11       8.2614      0.00000
     12       9.1391      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
      4      -3.4513      1.00000
      5      -0.1652      1.00000
      6       3.6479     -0.00000
      7       5.8554     -0.00000
      8       6.7062     -0.00000
      9       7.7127     -0.00000
     10       7.9461     -0.00000
     11       8.2614      0.00000
     12       9.1391      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
      4      -3.4513      1.00000
      5      -0.1652      1.00000
      6       3.6479     -0.00000
      7       5.8554     -0.00000
      8       6.7062     -0.00000
      9       7.7127     -0.00000
     10       7.9461     -0.00000
     11       8.2613      0.00000
     12       9.1391      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
      4      -1.9517      1.00000
      5       1.2196      1.00000
      6       2.8906     -0.03457
      7       4.1307     -0.00000
      8       5.1951     -0.00000
      9       6.0596     -0.00000
     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
      4      -1.9517      1.00000
      5       1.2196      1.00000
      6       2.8906     -0.03457
      7       4.1307     -0.00000
      8       5.1951     -0.00000
      9       6.0596     -0.00000
     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
      4      -1.9517      1.00000
      5       1.2196      1.00000
      6       2.8906     -0.03457
      7       4.1307     -0.00000
      8       5.1951     -0.00000
      9       6.0596     -0.00000
     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
      4      -1.9517      1.00000
      5       1.2196      1.00000
      6       2.8906     -0.03457
      7       4.1307     -0.00000
      8       5.1951     -0.00000
      9       6.0596     -0.00000
     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
      4      -1.9517      1.00000
      5       1.2196      1.00000
      6       2.8906     -0.03457
      7       4.1307     -0.00000
      8       5.1951     -0.00000
      9       6.0596     -0.00000
     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
      4      -1.9517      1.00000
      5       1.2196      1.00000
      6       2.8906     -0.03457
      7       4.1307     -0.00000
      8       5.1951     -0.00000
      9       6.0596     -0.00000
     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2851      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2851      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2851      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2851      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2851      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2851      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6360      1.00000
      2      -3.5678      1.00000
      3      -2.3895      1.00000
      4      -2.2975      1.00000
      5      -0.5628      1.00000
      6       0.2791      1.00000
      7       2.4979      0.99777
      8       2.8836     -0.03287
      9       5.3690     -0.00000
     10       5.8611     -0.00000
     11       6.9875     -0.00000
     12       8.1014     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6360      1.00000
      2      -3.5678      1.00000
      3      -2.3895      1.00000
      4      -2.2975      1.00000
      5      -0.5628      1.00000
      6       0.2791      1.00000
      7       2.4979      0.99777
      8       2.8836     -0.03287
      9       5.3690     -0.00000
     10       5.8611     -0.00000
     11       6.9875     -0.00000
     12       8.1014     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6360      1.00000
      2      -3.5678      1.00000
      3      -2.3895      1.00000
      4      -2.2975      1.00000
      5      -0.5628      1.00000
      6       0.2791      1.00000
      7       2.4979      0.99777
      8       2.8836     -0.03287
      9       5.3690     -0.00000
     10       5.8611     -0.00000
     11       6.9875     -0.00000
     12       8.1014     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3559      1.00000
      2      -7.0562      1.00000
      3      -4.9767      1.00000
      4      -2.1976      1.00000
      5       1.0329      1.00000
      6       4.3956     -0.00000
      7       5.1052     -0.00000
      8       5.6430     -0.00000
      9       6.3726     -0.00000
     10       6.5450     -0.00000
     11       7.1313     -0.00000
     12       8.0132     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3559      1.00000
      2      -7.0562      1.00000
      3      -4.9767      1.00000
      4      -2.1976      1.00000
      5       1.0329      1.00000
      6       4.3956     -0.00000
      7       5.1052     -0.00000
      8       5.6430     -0.00000
      9       6.3726     -0.00000
     10       6.5450     -0.00000
     11       7.1313     -0.00000
     12       8.0132     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3559      1.00000
      2      -7.0562      1.00000
      3      -4.9767      1.00000
      4      -2.1976      1.00000
      5       1.0329      1.00000
      6       4.3956     -0.00000
      7       5.1052     -0.00000
      8       5.6430     -0.00000
      9       6.3726     -0.00000
     10       6.5450     -0.00000
     11       7.1313     -0.00000
     12       8.0132     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6089      1.00000
      2      -3.3192      1.00000
      3      -1.2732      1.00000
      4       0.6772      1.00000
      5       0.7592      1.00000
      6       1.3296      1.00000
      7       2.1385      1.00064
      8       2.5763      0.83238
      9       4.0089     -0.00000
     10       4.7295     -0.00000
     11       4.9288     -0.00000
     12       6.8505     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6089      1.00000
      2      -3.3192      1.00000
      3      -1.2732      1.00000
      4       0.6772      1.00000
      5       0.7592      1.00000
      6       1.3296      1.00000
      7       2.1385      1.00064
      8       2.5763      0.83238
      9       4.0089     -0.00000
     10       4.7295     -0.00000
     11       4.9288     -0.00000
     12       6.8512     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6089      1.00000
      2      -3.3192      1.00000
      3      -1.2732      1.00000
      4       0.6772      1.00000
      5       0.7592      1.00000
      6       1.3296      1.00000
      7       2.1385      1.00064
      8       2.5763      0.83238
      9       4.0089     -0.00000
     10       4.7295     -0.00000
     11       4.9288     -0.00000
     12       6.8521     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1541      1.00000
      2      -2.0728      1.00000
      3      -0.9089      1.00000
      4      -0.8620      1.00000
      5       0.5696      1.00000
      6       0.7555      1.00000
      7       1.6375      1.00000
      8       1.8421      1.00000
      9       3.9913     -0.00000
     10       4.3087     -0.00000
     11       4.6999     -0.00000
     12       6.7627     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1541      1.00000
      2      -2.0728      1.00000
      3      -0.9089      1.00000
      4      -0.8620      1.00000
      5       0.5696      1.00000
      6       0.7555      1.00000
      7       1.6375      1.00000
      8       1.8421      1.00000
      9       3.9913     -0.00000
     10       4.3087     -0.00000
     11       4.6999     -0.00000
     12       6.7627     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1541      1.00000
      2      -2.0728      1.00000
      3      -0.9089      1.00000
      4      -0.8620      1.00000
      5       0.5696      1.00000
      6       0.7555      1.00000
      7       1.6375      1.00000
      8       1.8421      1.00000
      9       3.9913     -0.00000
     10       4.3087     -0.00000
     11       4.6999     -0.00000
     12       6.7627     -0.00000
 Fermi energy:         2.6651788103

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3370      1.00000
      2     -10.0411      1.00000
      3      -7.9821      1.00000
      4      -5.2277      1.00000
      5      -1.9002      1.00000
      6       2.0509      1.00006
      7       4.5219     -0.00000
      8       6.5222     -0.00000
      9       6.7149     -0.00000
     10      10.8474      0.00000
     11      10.8496      0.00000
     12      15.5780      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0890      1.00000
      2      -9.7927      1.00000
      3      -7.7318      1.00000
      4      -4.9727      1.00000
      5      -1.6501      1.00000
      6       2.2968      1.01299
      7       4.7329     -0.00000
      8       6.7284     -0.00000
      9       6.9156     -0.00000
     10      10.9803      0.00000
     11      11.0292      0.00000
     12      12.3480      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0890      1.00000
      2      -9.7927      1.00000
      3      -7.7318      1.00000
      4      -4.9727      1.00000
      5      -1.6501      1.00000
      6       2.2968      1.01299
      7       4.7329     -0.00000
      8       6.7284     -0.00000
      9       6.9156     -0.00000
     10      10.9803      0.00000
     11      11.0292      0.00000
     12      12.3480      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0890      1.00000
      2      -9.7927      1.00000
      3      -7.7318      1.00000
      4      -4.9727      1.00000
      5      -1.6501      1.00000
      6       2.2968      1.01299
      7       4.7329     -0.00000
      8       6.7284     -0.00000
      9       6.9156     -0.00000
     10      10.9803      0.00000
     11      11.0292      0.00000
     12      12.3480      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -9.0472      1.00000
      3      -6.9808      1.00000
      4      -4.2103      1.00000
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      7       5.3471     -0.00000
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      9       7.4554     -0.00000
     10       8.6109      0.00000
     11       9.4458      0.00000
     12      11.1721      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -9.0472      1.00000
      3      -6.9808      1.00000
      4      -4.2103      1.00000
      5      -0.9039      1.00000
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      8       7.2805     -0.00000
      9       7.4554     -0.00000
     10       8.6109      0.00000
     11       9.4458      0.00000
     12      11.1721      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3445      1.00000
      2      -9.0472      1.00000
      3      -6.9808      1.00000
      4      -4.2103      1.00000
      5      -0.9039      1.00000
      6       2.9996     -0.01962
      7       5.3471     -0.00000
      8       7.2805     -0.00000
      9       7.4554     -0.00000
     10       8.6109      0.00000
     11       9.4458      0.00000
     12      11.1721      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1019      1.00000
      2      -7.8030      1.00000
      3      -5.7275      1.00000
      4      -2.9477      1.00000
      5       0.3155      1.00000
      6       3.8589     -0.00000
      7       4.7952     -0.00000
      8       5.8311     -0.00000
      9       6.4689     -0.00000
     10       7.6457     -0.00000
     11       8.3876      0.00000
     12       8.6628      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1019      1.00000
      2      -7.8030      1.00000
      3      -5.7275      1.00000
      4      -2.9477      1.00000
      5       0.3155      1.00000
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      8       5.8311     -0.00000
      9       6.4689     -0.00000
     10       7.6457     -0.00000
     11       8.3876      0.00000
     12       8.6628      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1019      1.00000
      2      -7.8030      1.00000
      3      -5.7275      1.00000
      4      -2.9477      1.00000
      5       0.3155      1.00000
      6       3.8589     -0.00000
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      8       5.8311     -0.00000
      9       6.4689     -0.00000
     10       7.6457     -0.00000
     11       8.3876      0.00000
     12       8.6628      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.0566      1.00000
      3      -3.9729      1.00000
      4      -1.2388      1.00000
      5       0.7998      1.00000
      6       1.9826      1.00001
      7       2.5332      0.94140
      8       4.2836     -0.00000
      9       5.7723     -0.00000
     10       6.8354     -0.00000
     11       7.8997     -0.00000
     12       9.5357      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.0566      1.00000
      3      -3.9729      1.00000
      4      -1.2388      1.00000
      5       0.7998      1.00000
      6       1.9826      1.00001
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      8       4.2836     -0.00000
      9       5.7723     -0.00000
     10       6.8354     -0.00000
     11       7.8997     -0.00000
     12       9.8113      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.0566      1.00000
      3      -3.9729      1.00000
      4      -1.2388      1.00000
      5       0.7998      1.00000
      6       1.9826      1.00001
      7       2.5332      0.94140
      8       4.2836     -0.00000
      9       5.7723     -0.00000
     10       6.8354     -0.00000
     11       7.8997     -0.00000
     12       9.6023      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1034      1.00000
      2      -3.8123      1.00000
      3      -2.3584      1.00000
      4      -1.8303      1.00000
      5      -1.0063      1.00000
      6       0.9283      1.00000
      7       1.5191      1.00000
      8       3.8785     -0.00000
      9       4.2841     -0.00000
     10       6.7605     -0.00000
     11       7.6765     -0.00000
     12       9.8225      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1034      1.00000
      2      -3.8123      1.00000
      3      -2.3583      1.00000
      4      -1.8303      1.00000
      5      -1.0063      1.00000
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      9       4.2841     -0.00000
     10       6.7605     -0.00000
     11       7.6765     -0.00000
     12       9.8225      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1034      1.00000
      2      -3.8123      1.00000
      3      -2.3584      1.00000
      4      -1.8303      1.00000
      5      -1.0063      1.00000
      6       0.9283      1.00000
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      8       3.8785     -0.00000
      9       4.2841     -0.00000
     10       6.7605     -0.00000
     11       7.6765     -0.00000
     12       9.8225      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5927      1.00000
      2      -9.2958      1.00000
      3      -7.2312      1.00000
      4      -4.4641      1.00000
      5      -1.1518      1.00000
      6       2.7715      0.11126
      7       5.1478     -0.00000
      8       7.1302     -0.00000
      9       7.2983     -0.00000
     10      10.4490      0.00000
     11      10.4660      0.00000
     12      11.1722      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5927      1.00000
      2      -9.2958      1.00000
      3      -7.2312      1.00000
      4      -4.4641      1.00000
      5      -1.1518      1.00000
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      7       5.1478     -0.00000
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      9       7.2983     -0.00000
     10      10.4490      0.00000
     11      10.4660      0.00000
     12      11.1712      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5927      1.00000
      2      -9.2958      1.00000
      3      -7.2312      1.00000
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      5      -1.1518      1.00000
      6       2.7715      0.11126
      7       5.1478     -0.00000
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      9       7.2983     -0.00000
     10      10.4490      0.00000
     11      10.4660      0.00000
     12      11.1758      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
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     10       7.9461     -0.00000
     11       8.2613      0.00000
     12       9.1332      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
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     10       7.9461     -0.00000
     11       8.2613      0.00000
     12       9.1343      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
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     10       7.9461     -0.00000
     11       8.2613      0.00000
     12       9.1340      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
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     10       7.9461     -0.00000
     11       8.2613      0.00000
     12       9.1332      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
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     10       7.9461     -0.00000
     11       8.2613      0.00000
     12       9.1331      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5994      1.00000
      2      -8.3012      1.00000
      3      -6.2293      1.00000
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     10       7.9461     -0.00000
     11       8.2613      0.00000
     12       9.1335      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
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     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
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     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
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     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
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     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
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      8       5.1951     -0.00000
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     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1062      1.00000
      2      -6.8062      1.00000
      3      -4.7250      1.00000
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      5       1.2196      1.00000
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      8       5.1951     -0.00000
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     10       7.2219     -0.00000
     11       7.8554     -0.00000
     12       8.4609      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
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      8       3.3998     -0.00000
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     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2850      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
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      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2850      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
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      8       3.3998     -0.00000
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     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2850      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2850      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2850      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1072      1.00000
      2      -4.8089      1.00000
      3      -2.7340      1.00000
      4      -0.7267      1.00000
      5      -0.0518      1.00000
      6       1.0011      1.00000
      7       2.8392     -0.00738
      8       3.3998     -0.00000
      9       5.3919     -0.00000
     10       6.6622     -0.00000
     11       7.3443     -0.00000
     12       8.2850      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6360      1.00000
      2      -3.5678      1.00000
      3      -2.3895      1.00000
      4      -2.2975      1.00000
      5      -0.5628      1.00000
      6       0.2791      1.00000
      7       2.4979      0.99777
      8       2.8836     -0.03287
      9       5.3690     -0.00000
     10       5.8611     -0.00000
     11       6.9875     -0.00000
     12       8.1014     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6360      1.00000
      2      -3.5678      1.00000
      3      -2.3895      1.00000
      4      -2.2975      1.00000
      5      -0.5628      1.00000
      6       0.2791      1.00000
      7       2.4979      0.99777
      8       2.8836     -0.03287
      9       5.3690     -0.00000
     10       5.8611     -0.00000
     11       6.9875     -0.00000
     12       8.1014     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6360      1.00000
      2      -3.5678      1.00000
      3      -2.3895      1.00000
      4      -2.2975      1.00000
      5      -0.5628      1.00000
      6       0.2791      1.00000
      7       2.4979      0.99777
      8       2.8836     -0.03287
      9       5.3690     -0.00000
     10       5.8611     -0.00000
     11       6.9875     -0.00000
     12       8.1014     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3559      1.00000
      2      -7.0562      1.00000
      3      -4.9767      1.00000
      4      -2.1976      1.00000
      5       1.0329      1.00000
      6       4.3956     -0.00000
      7       5.1052     -0.00000
      8       5.6430     -0.00000
      9       6.3726     -0.00000
     10       6.5450     -0.00000
     11       7.1313     -0.00000
     12       8.0132     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3559      1.00000
      2      -7.0562      1.00000
      3      -4.9767      1.00000
      4      -2.1976      1.00000
      5       1.0329      1.00000
      6       4.3956     -0.00000
      7       5.1052     -0.00000
      8       5.6430     -0.00000
      9       6.3726     -0.00000
     10       6.5450     -0.00000
     11       7.1313     -0.00000
     12       8.0132     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3559      1.00000
      2      -7.0562      1.00000
      3      -4.9767      1.00000
      4      -2.1976      1.00000
      5       1.0329      1.00000
      6       4.3956     -0.00000
      7       5.1052     -0.00000
      8       5.6430     -0.00000
      9       6.3726     -0.00000
     10       6.5450     -0.00000
     11       7.1313     -0.00000
     12       8.0132     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.3102      1.00000
      3      -3.2282      1.00000
      4      -0.5152      1.00000
      5       1.5082      1.00000
      6       2.6344      0.61983
      7       3.1994     -0.00050
      8       4.2555     -0.00000
      9       4.8023     -0.00000
     10       5.5650     -0.00000
     11       6.6312     -0.00000
     12       7.3680     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3568      1.00000
      2      -3.0712      1.00000
      3      -1.6211      1.00000
      4      -1.1102      1.00000
      5      -0.2793      1.00000
      6       1.6223      1.00000
      7       2.1374      1.00064
      8       3.5598     -0.00000
      9       4.4605     -0.00000
     10       5.0846     -0.00000
     11       5.4783     -0.00000
     12       7.1006     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6089      1.00000
      2      -3.3192      1.00000
      3      -1.2732      1.00000
      4       0.6772      1.00000
      5       0.7592      1.00000
      6       1.3296      1.00000
      7       2.1385      1.00064
      8       2.5763      0.83238
      9       4.0089     -0.00000
     10       4.7295     -0.00000
     11       4.9288     -0.00000
     12       6.8509     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6089      1.00000
      2      -3.3192      1.00000
      3      -1.2732      1.00000
      4       0.6772      1.00000
      5       0.7592      1.00000
      6       1.3296      1.00000
      7       2.1385      1.00064
      8       2.5763      0.83238
      9       4.0089     -0.00000
     10       4.7295     -0.00000
     11       4.9288     -0.00000
     12       6.8504     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6089      1.00000
      2      -3.3192      1.00000
      3      -1.2732      1.00000
      4       0.6772      1.00000
      5       0.7592      1.00000
      6       1.3296      1.00000
      7       2.1385      1.00064
      8       2.5763      0.83238
      9       4.0089     -0.00000
     10       4.7295     -0.00000
     11       4.9288     -0.00000
     12       6.8504     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1541      1.00000
      2      -2.0728      1.00000
      3      -0.9089      1.00000
      4      -0.8620      1.00000
      5       0.5696      1.00000
      6       0.7555      1.00000
      7       1.6375      1.00000
      8       1.8421      1.00000
      9       3.9913     -0.00000
     10       4.3087     -0.00000
     11       4.6999     -0.00000
     12       6.7627     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1541      1.00000
      2      -2.0728      1.00000
      3      -0.9089      1.00000
      4      -0.8620      1.00000
      5       0.5696      1.00000
      6       0.7555      1.00000
      7       1.6375      1.00000
      8       1.8421      1.00000
      9       3.9913     -0.00000
     10       4.3087     -0.00000
     11       4.6999     -0.00000
     12       6.7627     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1541      1.00000
      2      -2.0728      1.00000
      3      -0.9089      1.00000
      4      -0.8620      1.00000
      5       0.5696      1.00000
      6       0.7555      1.00000
      7       1.6375      1.00000
      8       1.8421      1.00000
      9       3.9913     -0.00000
     10       4.3087     -0.00000
     11       4.6999     -0.00000
     12       6.7627     -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
117.917 -62.967  -0.000  -0.317   0.000   0.000   0.013  -0.000
-62.967  33.625   0.000   0.159  -0.000  -0.000  -0.005   0.000
 -0.000   0.000   2.091   0.000  -0.000  -0.324  -0.000   0.000
 -0.317   0.159   0.000   1.645  -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
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0008: real time      0.0008
    FORHF :  cpu time     98.6322: real time     98.9998
    FORNL :  cpu time      0.0457: real time      0.0458
    FORCOR:  cpu time      1.1407: real time      1.1432
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      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
 -----------------------------------------------------------------------------------------------
   0.137E-05 0.420E-06 0.155E+03   0.417E-13 0.242E-13 -.154E+03   -.203E-05 -.614E-06 -.948E+00
   0.390E-05 -.384E-06 0.508E+02   -.129E-12 -.756E-13 -.513E+02   -.431E-05 0.634E-06 0.535E+00
   0.479E-05 -.990E-06 -.510E+02   0.138E-12 0.799E-13 0.515E+02   -.506E-05 0.114E-05 -.499E+00
   0.366E-05 -.132E-05 -.155E+03   -.467E-13 -.292E-13 0.154E+03   -.355E-05 0.111E-05 0.918E+00
 -----------------------------------------------------------------------------------------------
   0.136E-04 -.288E-05 -.219E-01   0.416E-14 -.674E-15 0.000E+00   -.150E-04 0.227E-05 0.641E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.041642
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.027597
      2.85746      1.64976      4.68777        -0.000000      0.000000     -0.014943
      0.00000      0.00000      7.02732         0.000001      0.000000      0.028989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.014913


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92935285 eV

  energy  without entropy=      -10.92855596  energy(sigma->0) =      -10.92908722
 
 d Force =-0.3882341E-05[-0.168E-04, 0.901E-05]  d Energy =-0.8368807E-06-0.305E-05
 d Force =-0.1858425E+00[-0.186E+00,-0.186E+00]  d Ewald  =-0.1858425E+00 0.184E-09


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


    POTLOK:  cpu time      1.1452: real time      1.1478


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0643
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0295: real time      0.0296
    POTLOK:  cpu time      1.1444: real time      1.1470
    EDDIAG:  cpu time    135.1842: real time    135.6811
    CHARGE:  cpu time      0.0761: real time      0.0763
 writing wavefunctions
     LOOP+:  cpu time   1191.1296: real time   1195.8884


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


    POTLOK:  cpu time      0.3763: real time      0.3775
    SETDIJ:  cpu time      0.7670: real time      0.7685
    TRIAL :  cpu time    134.9279: real time    135.4281
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0767: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.1534: real time    136.7098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4090346E-03  (-0.1120152E-02)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024617 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.83705550
  -exchange      EXHF   =        26.46661455
  -V(xc)+E(xc)   XCENC  =       -66.90116120
  PAW double counting   =     82835.82544670   -82755.06390436
  entropy T*S    EENTRO =        -0.00079508
  eigenvalues    EBANDS =       -34.36707387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92894051 eV

  energy without entropy =      -10.92814543  energy(sigma->0) =      -10.92867549
  exchange ACFDT corr.  =        -0.00258677  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3782: real time      0.3794
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    135.1984: real time    135.6952
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.4226: real time    136.9222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3317644E-03  ( 0.1019888E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024596 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.63755203
  -exchange      EXHF   =        26.46559895
  -V(xc)+E(xc)   XCENC  =       -66.90152416
  PAW double counting   =     82835.40025739   -82754.63866990
  entropy T*S    EENTRO =        -0.00079870
  eigenvalues    EBANDS =       -34.56557191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92927228 eV

  energy without entropy =      -10.92847357  energy(sigma->0) =      -10.92900604
  exchange ACFDT corr.  =        -0.00258633  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3780: real time      0.3792
    SETDIJ:  cpu time      0.7685: real time      0.7700
    TRIAL :  cpu time    135.0875: real time    135.5891
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.3126: real time    136.8172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3140172E-04  (-0.2921502E-03)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024598 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.50544674
  -exchange      EXHF   =        26.46486043
  -V(xc)+E(xc)   XCENC  =       -66.90179134
  PAW double counting   =     82835.27878293   -82754.51716147
  entropy T*S    EENTRO =        -0.00079881
  eigenvalues    EBANDS =       -34.69667045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92924088 eV

  energy without entropy =      -10.92844207  energy(sigma->0) =      -10.92897461
  exchange ACFDT corr.  =        -0.00258667  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3782: real time      0.3794
    SETDIJ:  cpu time      0.7692: real time      0.7705
    TRIAL :  cpu time    135.2481: real time    135.7510
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.4741: real time    136.9798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9241578E-04  (-0.2771747E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024611 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.51412280
  -exchange      EXHF   =        26.46476887
  -V(xc)+E(xc)   XCENC  =       -66.90183226
  PAW double counting   =     82835.95061916   -82755.18903115
  entropy T*S    EENTRO =        -0.00079794
  eigenvalues    EBANDS =       -34.68792076
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92933329 eV

  energy without entropy =      -10.92853535  energy(sigma->0) =      -10.92906731
  exchange ACFDT corr.  =        -0.00258657  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3787
    SETDIJ:  cpu time      0.7661: real time      0.7674
    TRIAL :  cpu time    135.2426: real time    135.7471
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0767: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.4651: real time    136.9723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6235465E-05  (-0.7932186E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024623 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.58260449
  -exchange      EXHF   =        26.46500777
  -V(xc)+E(xc)   XCENC  =       -66.90175675
  PAW double counting   =     82836.73710694   -82755.97553899
  entropy T*S    EENTRO =        -0.00079747
  eigenvalues    EBANDS =       -34.61972805
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932706 eV

  energy without entropy =      -10.92852958  energy(sigma->0) =      -10.92906123
  exchange ACFDT corr.  =        -0.00258704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3782: real time      0.3795
    SETDIJ:  cpu time      0.7666: real time      0.7679
    TRIAL :  cpu time    135.2207: real time    135.7279
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.4441: real time    136.9541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2592169E-04  ( 0.2838984E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024627 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.62332063
  -exchange      EXHF   =        26.46521018
  -V(xc)+E(xc)   XCENC  =       -66.90168980
  PAW double counting   =     82837.42224195   -82756.66069585
  entropy T*S    EENTRO =        -0.00079763
  eigenvalues    EBANDS =       -34.57928582
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935298 eV

  energy without entropy =      -10.92855535  energy(sigma->0) =      -10.92908710
  exchange ACFDT corr.  =        -0.00258744  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3768: real time      0.3780
    SETDIJ:  cpu time      0.7663: real time      0.7675
    TRIAL :  cpu time    135.2147: real time    135.7184
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.4365: real time    136.9429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4668215E-05  (-0.2340706E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024626 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.61668741
  -exchange      EXHF   =        26.46523599
  -V(xc)+E(xc)   XCENC  =       -66.90168143
  PAW double counting   =     82838.13463851   -82757.37309848
  entropy T*S    EENTRO =        -0.00079811
  eigenvalues    EBANDS =       -34.58594235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934831 eV

  energy without entropy =      -10.92855020  energy(sigma->0) =      -10.92908227
  exchange ACFDT corr.  =        -0.00258729  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3771: real time      0.3784
    SETDIJ:  cpu time      0.7650: real time      0.7663
    TRIAL :  cpu time    135.2447: real time    135.7517
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    134.9597: real time    135.4628
    CHARGE:  cpu time      0.0762: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    271.4250: real time    272.4381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9232130E-05  ( 0.1029868E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024622 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.03955132
  -Hartree energ DENC   =      -503.59158347
  -exchange      EXHF   =        26.46511751
  -V(xc)+E(xc)   XCENC  =       -66.90170610
  PAW double counting   =     82838.96459431   -82758.20305479
  entropy T*S    EENTRO =        -0.00079877
  eigenvalues    EBANDS =       -34.61095715
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935754 eV

  energy without entropy =      -10.92855877  energy(sigma->0) =      -10.92909129
  exchange ACFDT corr.  =        -0.00258701  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0019


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3799       2 -70.4179       3 -70.4126       4 -70.3726
 
 
 
 E-fermi :   2.6656     XC(G=0):  -4.7817     alpha+bet : -8.1680

 Fermi energy:         2.6655770118

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3303      1.00000
      2     -10.0385      1.00000
      3      -7.9796      1.00000
      4      -5.2263      1.00000
      5      -1.8984      1.00000
      6       2.0510      1.00006
      7       4.5192     -0.00000
      8       6.5198     -0.00000
      9       6.7129     -0.00000
     10      10.8459      0.00000
     11      10.8485      0.00000
     12      15.5858      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0822      1.00000
      2      -9.7902      1.00000
      3      -7.7293      1.00000
      4      -4.9713      1.00000
      5      -1.6482      1.00000
      6       2.2968      1.01285
      7       4.7303     -0.00000
      8       6.7261     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3545      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0822      1.00000
      2      -9.7902      1.00000
      3      -7.7293      1.00000
      4      -4.9713      1.00000
      5      -1.6482      1.00000
      6       2.2968      1.01285
      7       4.7303     -0.00000
      8       6.7261     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3545      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0822      1.00000
      2      -9.7902      1.00000
      3      -7.7293      1.00000
      4      -4.9713      1.00000
      5      -1.6482      1.00000
      6       2.2968      1.01285
      7       4.7303     -0.00000
      8       6.7261     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3545      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3377      1.00000
      2      -9.0447      1.00000
      3      -6.9782      1.00000
      4      -4.2089      1.00000
      5      -0.9021      1.00000
      6       2.9997     -0.01980
      7       5.3446     -0.00000
      8       7.2789     -0.00000
      9       7.4537     -0.00000
     10       8.6165      0.00000
     11       9.4482      0.00000
     12      11.1744      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3377      1.00000
      2      -9.0447      1.00000
      3      -6.9782      1.00000
      4      -4.2089      1.00000
      5      -0.9021      1.00000
      6       2.9997     -0.01980
      7       5.3446     -0.00000
      8       7.2789     -0.00000
      9       7.4537     -0.00000
     10       8.6165      0.00000
     11       9.4482      0.00000
     12      11.1744      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3377      1.00000
      2      -9.0447      1.00000
      3      -6.9782      1.00000
      4      -4.2089      1.00000
      5      -0.9021      1.00000
      6       2.9997     -0.01980
      7       5.3446     -0.00000
      8       7.2789     -0.00000
      9       7.4537     -0.00000
     10       8.6165      0.00000
     11       9.4482      0.00000
     12      11.1744      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0952      1.00000
      2      -7.8005      1.00000
      3      -5.7249      1.00000
      4      -2.9462      1.00000
      5       0.3174      1.00000
      6       3.8612     -0.00000
      7       4.7991     -0.00000
      8       5.8338     -0.00000
      9       6.4668     -0.00000
     10       7.6481     -0.00000
     11       8.3855      0.00000
     12       8.6612      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0952      1.00000
      2      -7.8005      1.00000
      3      -5.7249      1.00000
      4      -2.9462      1.00000
      5       0.3174      1.00000
      6       3.8612     -0.00000
      7       4.7990     -0.00000
      8       5.8338     -0.00000
      9       6.4668     -0.00000
     10       7.6481     -0.00000
     11       8.3855      0.00000
     12       8.6612      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0952      1.00000
      2      -7.8005      1.00000
      3      -5.7249      1.00000
      4      -2.9462      1.00000
      5       0.3174      1.00000
      6       3.8612     -0.00000
      7       4.7991     -0.00000
      8       5.8338     -0.00000
      9       6.4668     -0.00000
     10       7.6481     -0.00000
     11       8.3855      0.00000
     12       8.6612      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3501      1.00000
      2      -6.0540      1.00000
      3      -3.9702      1.00000
      4      -1.2371      1.00000
      5       0.8061      1.00000
      6       1.9848      1.00001
      7       2.5353      0.94143
      8       4.2864     -0.00000
      9       5.7727     -0.00000
     10       6.8369     -0.00000
     11       7.8972     -0.00000
     12       9.7604      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3501      1.00000
      2      -6.0540      1.00000
      3      -3.9702      1.00000
      4      -1.2371      1.00000
      5       0.8061      1.00000
      6       1.9848      1.00001
      7       2.5353      0.94143
      8       4.2864     -0.00000
      9       5.7727     -0.00000
     10       6.8369     -0.00000
     11       7.8972     -0.00000
     12       9.8177      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3501      1.00000
      2      -6.0540      1.00000
      3      -3.9702      1.00000
      4      -1.2371      1.00000
      5       0.8061      1.00000
      6       1.9848      1.00001
      7       2.5353      0.94143
      8       4.2864     -0.00000
      9       5.7727     -0.00000
     10       6.8369     -0.00000
     11       7.8972     -0.00000
     12       9.9502      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0966      1.00000
      2      -3.8097      1.00000
      3      -2.3515      1.00000
      4      -1.8274      1.00000
      5      -1.0039      1.00000
      6       0.9301      1.00000
      7       1.5212      1.00000
      8       3.8800     -0.00000
      9       4.2860     -0.00000
     10       6.7621     -0.00000
     11       7.6769     -0.00000
     12       9.8293      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0966      1.00000
      2      -3.8097      1.00000
      3      -2.3515      1.00000
      4      -1.8274      1.00000
      5      -1.0039      1.00000
      6       0.9301      1.00000
      7       1.5211      1.00000
      8       3.8800     -0.00000
      9       4.2860     -0.00000
     10       6.7621     -0.00000
     11       7.6769     -0.00000
     12       9.8293      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0966      1.00000
      2      -3.8097      1.00000
      3      -2.3515      1.00000
      4      -1.8274      1.00000
      5      -1.0039      1.00000
      6       0.9301      1.00000
      7       1.5212      1.00000
      8       3.8800     -0.00000
      9       4.2860     -0.00000
     10       6.7621     -0.00000
     11       7.6769     -0.00000
     12       9.8293      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5859      1.00000
      2      -9.2933      1.00000
      3      -7.2287      1.00000
      4      -4.4627      1.00000
      5      -1.1500      1.00000
      6       2.7716      0.11329
      7       5.1453     -0.00000
      8       7.1279     -0.00000
      9       7.2965     -0.00000
     10      10.4543      0.00000
     11      10.4724      0.00000
     12      11.1721      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5859      1.00000
      2      -9.2933      1.00000
      3      -7.2287      1.00000
      4      -4.4627      1.00000
      5      -1.1500      1.00000
      6       2.7716      0.11329
      7       5.1453     -0.00000
      8       7.1279     -0.00000
      9       7.2965     -0.00000
     10      10.4544      0.00000
     11      10.4723      0.00000
     12      11.2425      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5859      1.00000
      2      -9.2933      1.00000
      3      -7.2287      1.00000
      4      -4.4627      1.00000
      5      -1.1500      1.00000
      6       2.7716      0.11329
      7       5.1453     -0.00000
      8       7.1279     -0.00000
      9       7.2965     -0.00000
     10      10.4543      0.00000
     11      10.4724      0.00000
     12      11.1778      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1419      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1413      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1419      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1419      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1419      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1419      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2861      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2861      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2861      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2861      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2861      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2861      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6292      1.00000
      2      -3.5610      1.00000
      3      -2.3862      1.00000
      4      -2.2954      1.00000
      5      -0.5601      1.00000
      6       0.2815      1.00000
      7       2.4987      0.99815
      8       2.8859     -0.03276
      9       5.3711     -0.00000
     10       5.8629     -0.00000
     11       6.9930     -0.00000
     12       8.1028     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6292      1.00000
      2      -3.5610      1.00000
      3      -2.3862      1.00000
      4      -2.2954      1.00000
      5      -0.5601      1.00000
      6       0.2814      1.00000
      7       2.4987      0.99815
      8       2.8859     -0.03276
      9       5.3711     -0.00000
     10       5.8629     -0.00000
     11       6.9930     -0.00000
     12       8.1028     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6292      1.00000
      2      -3.5610      1.00000
      3      -2.3862      1.00000
      4      -2.2954      1.00000
      5      -0.5601      1.00000
      6       0.2815      1.00000
      7       2.4987      0.99815
      8       2.8859     -0.03276
      9       5.3711     -0.00000
     10       5.8629     -0.00000
     11       6.9930     -0.00000
     12       8.1028     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3491      1.00000
      2      -7.0537      1.00000
      3      -4.9740      1.00000
      4      -2.1961      1.00000
      5       1.0348      1.00000
      6       4.3981     -0.00000
      7       5.1112     -0.00000
      8       5.6472     -0.00000
      9       6.3747     -0.00000
     10       6.5479     -0.00000
     11       7.1293     -0.00000
     12       8.0164     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3491      1.00000
      2      -7.0537      1.00000
      3      -4.9740      1.00000
      4      -2.1961      1.00000
      5       1.0348      1.00000
      6       4.3981     -0.00000
      7       5.1112     -0.00000
      8       5.6472     -0.00000
      9       6.3747     -0.00000
     10       6.5479     -0.00000
     11       7.1293     -0.00000
     12       8.0164     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3491      1.00000
      2      -7.0537      1.00000
      3      -4.9740      1.00000
      4      -2.1961      1.00000
      5       1.0348      1.00000
      6       4.3981     -0.00000
      7       5.1112     -0.00000
      8       5.6472     -0.00000
      9       6.3747     -0.00000
     10       6.5479     -0.00000
     11       7.1293     -0.00000
     12       8.0164     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61919
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61920
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61919
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61919
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61919
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61920
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6021      1.00000
      2      -3.3165      1.00000
      3      -1.2704      1.00000
      4       0.6829      1.00000
      5       0.7661      1.00000
      6       1.3331      1.00000
      7       2.1401      1.00065
      8       2.5785      0.83240
      9       4.0117     -0.00000
     10       4.7303     -0.00000
     11       4.9319     -0.00000
     12       6.8511     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6021      1.00000
      2      -3.3165      1.00000
      3      -1.2704      1.00000
      4       0.6829      1.00000
      5       0.7661      1.00000
      6       1.3331      1.00000
      7       2.1401      1.00065
      8       2.5785      0.83240
      9       4.0117     -0.00000
     10       4.7303     -0.00000
     11       4.9319     -0.00000
     12       6.8516     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6021      1.00000
      2      -3.3165      1.00000
      3      -1.2704      1.00000
      4       0.6829      1.00000
      5       0.7661      1.00000
      6       1.3331      1.00000
      7       2.1401      1.00065
      8       2.5785      0.83239
      9       4.0117     -0.00000
     10       4.7303     -0.00000
     11       4.9319     -0.00000
     12       6.8525     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1473      1.00000
      2      -2.0659      1.00000
      3      -0.9056      1.00000
      4      -0.8597      1.00000
      5       0.5763      1.00000
      6       0.7588      1.00000
      7       1.6399      1.00000
      8       1.8441      1.00000
      9       3.9932     -0.00000
     10       4.3091     -0.00000
     11       4.7026     -0.00000
     12       6.7642     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1473      1.00000
      2      -2.0659      1.00000
      3      -0.9056      1.00000
      4      -0.8597      1.00000
      5       0.5763      1.00000
      6       0.7588      1.00000
      7       1.6399      1.00000
      8       1.8441      1.00000
      9       3.9932     -0.00000
     10       4.3091     -0.00000
     11       4.7026     -0.00000
     12       6.7642     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1473      1.00000
      2      -2.0659      1.00000
      3      -0.9056      1.00000
      4      -0.8597      1.00000
      5       0.5763      1.00000
      6       0.7588      1.00000
      7       1.6399      1.00000
      8       1.8441      1.00000
      9       3.9932     -0.00000
     10       4.3091     -0.00000
     11       4.7026     -0.00000
     12       6.7642     -0.00000
 Fermi energy:         2.6655770118

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3303      1.00000
      2     -10.0385      1.00000
      3      -7.9796      1.00000
      4      -5.2263      1.00000
      5      -1.8984      1.00000
      6       2.0510      1.00006
      7       4.5192     -0.00000
      8       6.5198     -0.00000
      9       6.7129     -0.00000
     10      10.8459      0.00000
     11      10.8485      0.00000
     12      15.5846      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0822      1.00000
      2      -9.7902      1.00000
      3      -7.7293      1.00000
      4      -4.9713      1.00000
      5      -1.6482      1.00000
      6       2.2968      1.01285
      7       4.7303     -0.00000
      8       6.7261     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3545      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0822      1.00000
      2      -9.7902      1.00000
      3      -7.7293      1.00000
      4      -4.9713      1.00000
      5      -1.6482      1.00000
      6       2.2968      1.01285
      7       4.7303     -0.00000
      8       6.7261     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3545      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0822      1.00000
      2      -9.7902      1.00000
      3      -7.7293      1.00000
      4      -4.9713      1.00000
      5      -1.6482      1.00000
      6       2.2968      1.01285
      7       4.7303     -0.00000
      8       6.7261     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3545      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3377      1.00000
      2      -9.0447      1.00000
      3      -6.9782      1.00000
      4      -4.2089      1.00000
      5      -0.9021      1.00000
      6       2.9997     -0.01980
      7       5.3446     -0.00000
      8       7.2789     -0.00000
      9       7.4537     -0.00000
     10       8.6165      0.00000
     11       9.4482      0.00000
     12      11.1744      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3377      1.00000
      2      -9.0447      1.00000
      3      -6.9782      1.00000
      4      -4.2089      1.00000
      5      -0.9021      1.00000
      6       2.9997     -0.01980
      7       5.3446     -0.00000
      8       7.2789     -0.00000
      9       7.4537     -0.00000
     10       8.6165      0.00000
     11       9.4482      0.00000
     12      11.1744      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3377      1.00000
      2      -9.0447      1.00000
      3      -6.9782      1.00000
      4      -4.2089      1.00000
      5      -0.9021      1.00000
      6       2.9997     -0.01980
      7       5.3446     -0.00000
      8       7.2789     -0.00000
      9       7.4537     -0.00000
     10       8.6165      0.00000
     11       9.4482      0.00000
     12      11.1744      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0952      1.00000
      2      -7.8005      1.00000
      3      -5.7249      1.00000
      4      -2.9462      1.00000
      5       0.3174      1.00000
      6       3.8612     -0.00000
      7       4.7991     -0.00000
      8       5.8338     -0.00000
      9       6.4668     -0.00000
     10       7.6481     -0.00000
     11       8.3855      0.00000
     12       8.6612      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0952      1.00000
      2      -7.8005      1.00000
      3      -5.7249      1.00000
      4      -2.9462      1.00000
      5       0.3174      1.00000
      6       3.8612     -0.00000
      7       4.7991     -0.00000
      8       5.8338     -0.00000
      9       6.4668     -0.00000
     10       7.6481     -0.00000
     11       8.3855      0.00000
     12       8.6612      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0952      1.00000
      2      -7.8005      1.00000
      3      -5.7249      1.00000
      4      -2.9462      1.00000
      5       0.3174      1.00000
      6       3.8612     -0.00000
      7       4.7991     -0.00000
      8       5.8338     -0.00000
      9       6.4668     -0.00000
     10       7.6481     -0.00000
     11       8.3855      0.00000
     12       8.6612      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3501      1.00000
      2      -6.0540      1.00000
      3      -3.9702      1.00000
      4      -1.2371      1.00000
      5       0.8061      1.00000
      6       1.9848      1.00001
      7       2.5353      0.94143
      8       4.2864     -0.00000
      9       5.7727     -0.00000
     10       6.8369     -0.00000
     11       7.8972     -0.00000
     12       9.5046      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3501      1.00000
      2      -6.0540      1.00000
      3      -3.9702      1.00000
      4      -1.2371      1.00000
      5       0.8061      1.00000
      6       1.9848      1.00001
      7       2.5353      0.94143
      8       4.2864     -0.00000
      9       5.7727     -0.00000
     10       6.8369     -0.00000
     11       7.8972     -0.00000
     12       9.7577      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3501      1.00000
      2      -6.0540      1.00000
      3      -3.9702      1.00000
      4      -1.2371      1.00000
      5       0.8061      1.00000
      6       1.9848      1.00001
      7       2.5353      0.94143
      8       4.2864     -0.00000
      9       5.7727     -0.00000
     10       6.8369     -0.00000
     11       7.8972     -0.00000
     12       9.5465      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0966      1.00000
      2      -3.8097      1.00000
      3      -2.3515      1.00000
      4      -1.8274      1.00000
      5      -1.0039      1.00000
      6       0.9301      1.00000
      7       1.5212      1.00000
      8       3.8800     -0.00000
      9       4.2860     -0.00000
     10       6.7621     -0.00000
     11       7.6769     -0.00000
     12       9.8293      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0966      1.00000
      2      -3.8097      1.00000
      3      -2.3515      1.00000
      4      -1.8274      1.00000
      5      -1.0039      1.00000
      6       0.9301      1.00000
      7       1.5211      1.00000
      8       3.8800     -0.00000
      9       4.2860     -0.00000
     10       6.7621     -0.00000
     11       7.6769     -0.00000
     12       9.8293      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0966      1.00000
      2      -3.8097      1.00000
      3      -2.3515      1.00000
      4      -1.8274      1.00000
      5      -1.0039      1.00000
      6       0.9301      1.00000
      7       1.5212      1.00000
      8       3.8800     -0.00000
      9       4.2860     -0.00000
     10       6.7621     -0.00000
     11       7.6769     -0.00000
     12       9.8293      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5859      1.00000
      2      -9.2933      1.00000
      3      -7.2287      1.00000
      4      -4.4627      1.00000
      5      -1.1500      1.00000
      6       2.7716      0.11329
      7       5.1453     -0.00000
      8       7.1279     -0.00000
      9       7.2965     -0.00000
     10      10.4543      0.00000
     11      10.4724      0.00000
     12      11.1733      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5859      1.00000
      2      -9.2933      1.00000
      3      -7.2287      1.00000
      4      -4.4627      1.00000
      5      -1.1500      1.00000
      6       2.7716      0.11329
      7       5.1453     -0.00000
      8       7.1279     -0.00000
      9       7.2965     -0.00000
     10      10.4543      0.00000
     11      10.4724      0.00000
     12      11.1723      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5859      1.00000
      2      -9.2933      1.00000
      3      -7.2287      1.00000
      4      -4.4627      1.00000
      5      -1.1500      1.00000
      6       2.7716      0.11329
      7       5.1453     -0.00000
      8       7.1279     -0.00000
      9       7.2965     -0.00000
     10      10.4543      0.00000
     11      10.4724      0.00000
     12      11.1770      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1382      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1392      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1386      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1382      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1378      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5926      1.00000
      2      -8.2986      1.00000
      3      -6.2267      1.00000
      4      -3.4499      1.00000
      5      -0.1633      1.00000
      6       3.6483     -0.00000
      7       5.8542     -0.00000
      8       6.7103     -0.00000
      9       7.7150     -0.00000
     10       7.9450     -0.00000
     11       8.2605      0.00000
     12       9.1384      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0994      1.00000
      2      -6.8037      1.00000
      3      -4.7224      1.00000
      4      -1.9501      1.00000
      5       1.2218      1.00000
      6       2.8965     -0.03466
      7       4.1330     -0.00000
      8       5.1958     -0.00000
      9       6.0625     -0.00000
     10       7.2204     -0.00000
     11       7.8599     -0.00000
     12       8.4624      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2860      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
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      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2860      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
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      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2860      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
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      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2860      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2860      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1004      1.00000
      2      -4.8063      1.00000
      3      -2.7312      1.00000
      4      -0.7204      1.00000
      5      -0.0495      1.00000
      6       1.0031      1.00000
      7       2.8414     -0.00778
      8       3.4021     -0.00000
      9       5.3938     -0.00000
     10       6.6640     -0.00000
     11       7.3484     -0.00000
     12       8.2860      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6292      1.00000
      2      -3.5610      1.00000
      3      -2.3862      1.00000
      4      -2.2954      1.00000
      5      -0.5601      1.00000
      6       0.2815      1.00000
      7       2.4987      0.99815
      8       2.8859     -0.03276
      9       5.3711     -0.00000
     10       5.8629     -0.00000
     11       6.9930     -0.00000
     12       8.1028     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6292      1.00000
      2      -3.5610      1.00000
      3      -2.3862      1.00000
      4      -2.2954      1.00000
      5      -0.5601      1.00000
      6       0.2815      1.00000
      7       2.4987      0.99815
      8       2.8859     -0.03276
      9       5.3711     -0.00000
     10       5.8629     -0.00000
     11       6.9930     -0.00000
     12       8.1028     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6292      1.00000
      2      -3.5610      1.00000
      3      -2.3862      1.00000
      4      -2.2954      1.00000
      5      -0.5601      1.00000
      6       0.2815      1.00000
      7       2.4987      0.99815
      8       2.8859     -0.03276
      9       5.3711     -0.00000
     10       5.8629     -0.00000
     11       6.9930     -0.00000
     12       8.1028     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3491      1.00000
      2      -7.0537      1.00000
      3      -4.9740      1.00000
      4      -2.1961      1.00000
      5       1.0348      1.00000
      6       4.3981     -0.00000
      7       5.1112     -0.00000
      8       5.6472     -0.00000
      9       6.3747     -0.00000
     10       6.5479     -0.00000
     11       7.1293     -0.00000
     12       8.0164     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3491      1.00000
      2      -7.0537      1.00000
      3      -4.9740      1.00000
      4      -2.1961      1.00000
      5       1.0348      1.00000
      6       4.3981     -0.00000
      7       5.1112     -0.00000
      8       5.6472     -0.00000
      9       6.3747     -0.00000
     10       6.5479     -0.00000
     11       7.1293     -0.00000
     12       8.0164     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3491      1.00000
      2      -7.0537      1.00000
      3      -4.9740      1.00000
      4      -2.1961      1.00000
      5       1.0348      1.00000
      6       4.3981     -0.00000
      7       5.1112     -0.00000
      8       5.6472     -0.00000
      9       6.3747     -0.00000
     10       6.5479     -0.00000
     11       7.1293     -0.00000
     12       8.0164     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61919
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61919
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61919
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61920
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61920
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6029      1.00000
      2      -5.3076      1.00000
      3      -3.2255      1.00000
      4      -0.5134      1.00000
      5       1.5145      1.00000
      6       2.6370      0.61920
      7       3.2017     -0.00050
      8       4.2615     -0.00000
      9       4.8054     -0.00000
     10       5.5668     -0.00000
     11       6.6319     -0.00000
     12       7.3700     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3500      1.00000
      2      -3.0685      1.00000
      3      -1.6143      1.00000
      4      -1.1073      1.00000
      5      -0.2769      1.00000
      6       1.6242      1.00000
      7       2.1396      1.00064
      8       3.5656     -0.00000
      9       4.4630     -0.00000
     10       5.0859     -0.00000
     11       5.4803     -0.00000
     12       7.1030     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6021      1.00000
      2      -3.3165      1.00000
      3      -1.2704      1.00000
      4       0.6829      1.00000
      5       0.7661      1.00000
      6       1.3331      1.00000
      7       2.1401      1.00065
      8       2.5785      0.83239
      9       4.0117     -0.00000
     10       4.7303     -0.00000
     11       4.9319     -0.00000
     12       6.8515     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6021      1.00000
      2      -3.3165      1.00000
      3      -1.2704      1.00000
      4       0.6829      1.00000
      5       0.7661      1.00000
      6       1.3331      1.00000
      7       2.1401      1.00065
      8       2.5785      0.83240
      9       4.0117     -0.00000
     10       4.7303     -0.00000
     11       4.9319     -0.00000
     12       6.8510     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6021      1.00000
      2      -3.3165      1.00000
      3      -1.2704      1.00000
      4       0.6829      1.00000
      5       0.7661      1.00000
      6       1.3331      1.00000
      7       2.1401      1.00065
      8       2.5785      0.83240
      9       4.0117     -0.00000
     10       4.7303     -0.00000
     11       4.9319     -0.00000
     12       6.8510     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1473      1.00000
      2      -2.0659      1.00000
      3      -0.9056      1.00000
      4      -0.8597      1.00000
      5       0.5763      1.00000
      6       0.7588      1.00000
      7       1.6399      1.00000
      8       1.8441      1.00000
      9       3.9932     -0.00000
     10       4.3091     -0.00000
     11       4.7026     -0.00000
     12       6.7642     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1473      1.00000
      2      -2.0659      1.00000
      3      -0.9056      1.00000
      4      -0.8597      1.00000
      5       0.5763      1.00000
      6       0.7588      1.00000
      7       1.6399      1.00000
      8       1.8441      1.00000
      9       3.9932     -0.00000
     10       4.3091     -0.00000
     11       4.7026     -0.00000
     12       6.7642     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1473      1.00000
      2      -2.0659      1.00000
      3      -0.9056      1.00000
      4      -0.8597      1.00000
      5       0.5763      1.00000
      6       0.7588      1.00000
      7       1.6399      1.00000
      8       1.8441      1.00000
      9       3.9932     -0.00000
     10       4.3091     -0.00000
     11       4.7026     -0.00000
     12       6.7642     -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
117.908 -62.962   0.000  -0.315  -0.000  -0.000   0.013   0.000
-62.962  33.622  -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
 -0.315   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      0.0008: real time      0.0008
    FORHF :  cpu time     98.6574: real time     99.0123
    FORNL :  cpu time      0.0455: real time      0.0457
    FORCOR:  cpu time      1.1394: real time      1.1419
    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
 -----------------------------------------------------------------------------------------------
   -.627E-05 0.304E-05 0.155E+03   0.421E-13 0.245E-13 -.154E+03   0.730E-05 -.355E-05 -.949E+00
   -.262E-05 0.697E-06 0.508E+02   -.128E-12 -.770E-13 -.513E+02   0.321E-05 -.817E-06 0.537E+00
   0.255E-06 0.438E-06 -.510E+02   0.136E-12 0.773E-13 0.515E+02   -.177E-06 -.346E-06 -.504E+00
   -.830E-05 0.106E-05 -.155E+03   -.454E-13 -.255E-13 0.154E+03   0.938E-05 -.136E-05 0.914E+00
 -----------------------------------------------------------------------------------------------
   -.192E-04 0.477E-05 0.273E-01   0.416E-14 -.674E-15 0.000E+00   0.197E-04 -.607E-05 -.272E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000000     -0.044919
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.040873
      2.85746      1.64976      4.68825        -0.000001     -0.000000     -0.010876
      0.00000      0.00000      7.02795         0.000001      0.000000      0.014922
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.024581


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92935754 eV

  energy  without entropy=      -10.92855877  energy(sigma->0) =      -10.92909129
 
 d Force = 0.7501032E-05[ 0.409E-05, 0.109E-04]  d Energy = 0.4694921E-05 0.281E-05
 d Force = 0.1209028E+00[ 0.121E+00, 0.121E+00]  d Ewald  = 0.1209028E+00-0.550E-10


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


    POTLOK:  cpu time      1.1436: real time      1.1461


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




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


    WAVPRE:  cpu time      0.0032: real time      0.0734
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0298
    POTLOK:  cpu time      1.1438: real time      1.1463
    EDDIAG:  cpu time    134.7862: real time    135.2941
    CHARGE:  cpu time      0.0762: real time      0.0765
 writing wavefunctions
     LOOP+:  cpu time   1463.6089: real time   1469.3665


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


    POTLOK:  cpu time      0.3758: real time      0.3770
    SETDIJ:  cpu time      0.7663: real time      0.7675
    TRIAL :  cpu time    135.2516: real time    135.7542
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.4757: real time    137.0381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6509084E-03  (-0.1894186E-02)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024620 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.66430738
  -exchange      EXHF   =        26.46552126
  -V(xc)+E(xc)   XCENC  =       -66.90155443
  PAW double counting   =     82839.97437388   -82759.21282491
  entropy T*S    EENTRO =        -0.00080239
  eigenvalues    EBANDS =       -34.51140750
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92869740 eV

  energy without entropy =      -10.92789501  energy(sigma->0) =      -10.92842994
  exchange ACFDT corr.  =        -0.00259220  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3774: real time      0.3787
    SETDIJ:  cpu time      0.7665: real time      0.7677
    TRIAL :  cpu time    134.9414: real time    135.4452
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.1641: real time    136.6707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5168616E-03  ( 0.4076431E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024610 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.58332985
  -exchange      EXHF   =        26.46511073
  -V(xc)+E(xc)   XCENC  =       -66.90170005
  PAW double counting   =     82840.60653753   -82759.84496666
  entropy T*S    EENTRO =        -0.00080379
  eigenvalues    EBANDS =       -34.59236892
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92921426 eV

  energy without entropy =      -10.92841047  energy(sigma->0) =      -10.92894633
  exchange ACFDT corr.  =        -0.00258899  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3779: real time      0.3791
    SETDIJ:  cpu time      0.7678: real time      0.7690
    TRIAL :  cpu time    134.9772: real time    135.4774
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.2015: real time    136.7044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5019786E-04  (-0.5287272E-03)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024609 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.53050411
  -exchange      EXHF   =        26.46482184
  -V(xc)+E(xc)   XCENC  =       -66.90180404
  PAW double counting   =     82840.92977202   -82760.16819160
  entropy T*S    EENTRO =        -0.00080445
  eigenvalues    EBANDS =       -34.64475973
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92916407 eV

  energy without entropy =      -10.92835962  energy(sigma->0) =      -10.92889592
  exchange ACFDT corr.  =        -0.00258900  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3777: real time      0.3789
    SETDIJ:  cpu time      0.7664: real time      0.7677
    TRIAL :  cpu time    135.0726: real time    135.5763
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0767: real time      0.0770
    --------------------------------------------
      LOOP:  cpu time    136.2956: real time    136.8021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1646156E-03  ( 0.2076503E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024614 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.53447670
  -exchange      EXHF   =        26.46479772
  -V(xc)+E(xc)   XCENC  =       -66.90181769
  PAW double counting   =     82841.26336449   -82760.50179359
  entropy T*S    EENTRO =        -0.00080407
  eigenvalues    EBANDS =       -34.64090381
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92932868 eV

  energy without entropy =      -10.92852461  energy(sigma->0) =      -10.92906066
  exchange ACFDT corr.  =        -0.00258983  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3773: real time      0.3786
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    134.9244: real time    135.4332
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.1477: real time    136.6595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2708140E-04  (-0.1456002E-03)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024619 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.56196588
  -exchange      EXHF   =        26.46489731
  -V(xc)+E(xc)   XCENC  =       -66.90178519
  PAW double counting   =     82841.72719390   -82760.96562757
  entropy T*S    EENTRO =        -0.00080305
  eigenvalues    EBANDS =       -34.61351544
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92930160 eV

  energy without entropy =      -10.92849855  energy(sigma->0) =      -10.92903392
  exchange ACFDT corr.  =        -0.00259004  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3781: real time      0.3793
    SETDIJ:  cpu time      0.7652: real time      0.7665
    TRIAL :  cpu time    134.9330: real time    135.4395
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0767: real time      0.0770
    --------------------------------------------
      LOOP:  cpu time    136.1551: real time    136.6645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5132973E-04  ( 0.7583675E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024622 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.57807804
  -exchange      EXHF   =        26.46497255
  -V(xc)+E(xc)   XCENC  =       -66.90176024
  PAW double counting   =     82842.23084930   -82761.46929600
  entropy T*S    EENTRO =        -0.00080283
  eigenvalues    EBANDS =       -34.59754279
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935293 eV

  energy without entropy =      -10.92855010  energy(sigma->0) =      -10.92908532
  exchange ACFDT corr.  =        -0.00258933  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3769: real time      0.3781
    SETDIJ:  cpu time      0.7671: real time      0.7684
    TRIAL :  cpu time    134.8133: real time    135.3187
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.0361: real time    136.5443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1114863E-04  (-0.4011512E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024622 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.57554495
  -exchange      EXHF   =        26.46497657
  -V(xc)+E(xc)   XCENC  =       -66.90175953
  PAW double counting   =     82842.57273775   -82761.81118982
  entropy T*S    EENTRO =        -0.00080306
  eigenvalues    EBANDS =       -34.60006432
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934178 eV

  energy without entropy =      -10.92853872  energy(sigma->0) =      -10.92907409
  exchange ACFDT corr.  =        -0.00258906  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3772: real time      0.3784
    SETDIJ:  cpu time      0.7674: real time      0.7687
    TRIAL :  cpu time    134.9833: real time    135.4961
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.2066: real time    136.7223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1590325E-04  ( 0.2067782E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0024621 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.56549950
  -exchange      EXHF   =        26.46494346
  -V(xc)+E(xc)   XCENC  =       -66.90177261
  PAW double counting   =     82842.86391779   -82762.10236753
  entropy T*S    EENTRO =        -0.00080323
  eigenvalues    EBANDS =       -34.61008157
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935768 eV

  energy without entropy =      -10.92855445  energy(sigma->0) =      -10.92908994
  exchange ACFDT corr.  =        -0.00258909  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3770: real time      0.3783
    SETDIJ:  cpu time      0.7681: real time      0.7695
    TRIAL :  cpu time    135.0772: real time    135.5857
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.3011: real time    136.8125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3845806E-05  (-0.1067816E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0024620 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.55994770
  -exchange      EXHF   =        26.46492255
  -V(xc)+E(xc)   XCENC  =       -66.90178011
  PAW double counting   =     82843.22730212   -82762.46575296
  entropy T*S    EENTRO =        -0.00080318
  eigenvalues    EBANDS =       -34.61559984
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935384 eV

  energy without entropy =      -10.92855066  energy(sigma->0) =      -10.92908611
  exchange ACFDT corr.  =        -0.00258909  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3771: real time      0.3783
    SETDIJ:  cpu time      0.7663: real time      0.7676
    TRIAL :  cpu time    134.9166: real time    135.4257
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time    135.3151: real time    135.8506
    CHARGE:  cpu time      0.0761: real time      0.0764
    --------------------------------------------
      LOOP:  cpu time    271.4531: real time    272.5006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4664159E-05  ( 0.3988332E-06)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0024619 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.01287219
  -Hartree energ DENC   =      -503.56124850
  -exchange      EXHF   =        26.46493750
  -V(xc)+E(xc)   XCENC  =       -66.90177825
  PAW double counting   =     82843.65532456   -82762.89377862
  entropy T*S    EENTRO =        -0.00080317
  eigenvalues    EBANDS =       -34.61430564
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92935850 eV

  energy without entropy =      -10.92855533  energy(sigma->0) =      -10.92909078
  exchange ACFDT corr.  =        -0.00258897  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9974


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3772       2 -70.4177       3 -70.4143       4 -70.3753
 
 
 
 E-fermi :   2.6654     XC(G=0):  -4.7818     alpha+bet : -8.1680

 Fermi energy:         2.6654143905

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3306      1.00000
      2     -10.0388      1.00000
      3      -7.9797      1.00000
      4      -5.2266      1.00000
      5      -1.8986      1.00000
      6       2.0506      1.00006
      7       4.5194     -0.00000
      8       6.5200     -0.00000
      9       6.7129     -0.00000
     10      10.8460      0.00000
     11      10.8484      0.00000
     12      15.5854      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7905      1.00000
      3      -7.7294      1.00000
      4      -4.9717      1.00000
      5      -1.6485      1.00000
      6       2.2964      1.01279
      7       4.7304     -0.00000
      8       6.7263     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3541      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7905      1.00000
      3      -7.7294      1.00000
      4      -4.9717      1.00000
      5      -1.6485      1.00000
      6       2.2964      1.01279
      7       4.7304     -0.00000
      8       6.7263     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3541      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7905      1.00000
      3      -7.7294      1.00000
      4      -4.9717      1.00000
      5      -1.6485      1.00000
      6       2.2964      1.01279
      7       4.7304     -0.00000
      8       6.7263     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3541      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0450      1.00000
      3      -6.9784      1.00000
      4      -4.2092      1.00000
      5      -0.9023      1.00000
      6       2.9993     -0.01986
      7       5.3448     -0.00000
      8       7.2791     -0.00000
      9       7.4537     -0.00000
     10       8.6162      0.00000
     11       9.4479      0.00000
     12      11.1741      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0450      1.00000
      3      -6.9784      1.00000
      4      -4.2092      1.00000
      5      -0.9023      1.00000
      6       2.9993     -0.01986
      7       5.3448     -0.00000
      8       7.2791     -0.00000
      9       7.4537     -0.00000
     10       8.6162      0.00000
     11       9.4479      0.00000
     12      11.1741      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0450      1.00000
      3      -6.9784      1.00000
      4      -4.2092      1.00000
      5      -0.9023      1.00000
      6       2.9993     -0.01986
      7       5.3448     -0.00000
      8       7.2791     -0.00000
      9       7.4537     -0.00000
     10       8.6162      0.00000
     11       9.4479      0.00000
     12      11.1741      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0955      1.00000
      2      -7.8008      1.00000
      3      -5.7250      1.00000
      4      -2.9466      1.00000
      5       0.3172      1.00000
      6       3.8609     -0.00000
      7       4.7987     -0.00000
      8       5.8335     -0.00000
      9       6.4669     -0.00000
     10       7.6479     -0.00000
     11       8.3857      0.00000
     12       8.6612      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0955      1.00000
      2      -7.8008      1.00000
      3      -5.7250      1.00000
      4      -2.9466      1.00000
      5       0.3172      1.00000
      6       3.8609     -0.00000
      7       4.7987     -0.00000
      8       5.8335     -0.00000
      9       6.4669     -0.00000
     10       7.6479     -0.00000
     11       8.3857      0.00000
     12       8.6611      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0955      1.00000
      2      -7.8008      1.00000
      3      -5.7250      1.00000
      4      -2.9466      1.00000
      5       0.3172      1.00000
      6       3.8609     -0.00000
      7       4.7987     -0.00000
      8       5.8335     -0.00000
      9       6.4669     -0.00000
     10       7.6479     -0.00000
     11       8.3857      0.00000
     12       8.6612      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0543      1.00000
      3      -3.9703      1.00000
      4      -1.2374      1.00000
      5       0.8057      1.00000
      6       1.9846      1.00001
      7       2.5350      0.94148
      8       4.2863     -0.00000
      9       5.7724     -0.00000
     10       6.8366     -0.00000
     11       7.8973     -0.00000
     12       9.6212      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0543      1.00000
      3      -3.9703      1.00000
      4      -1.2374      1.00000
      5       0.8057      1.00000
      6       1.9846      1.00001
      7       2.5350      0.94148
      8       4.2863     -0.00000
      9       5.7724     -0.00000
     10       6.8366     -0.00000
     11       7.8973     -0.00000
     12       9.7429      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0543      1.00000
      3      -3.9703      1.00000
      4      -1.2374      1.00000
      5       0.8057      1.00000
      6       1.9846      1.00001
      7       2.5350      0.94148
      8       4.2863     -0.00000
      9       5.7724     -0.00000
     10       6.8366     -0.00000
     11       7.8973     -0.00000
     12       9.8874      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.8100      1.00000
      3      -2.3519      1.00000
      4      -1.8276      1.00000
      5      -1.0042      1.00000
      6       0.9299      1.00000
      7       1.5209      1.00000
      8       3.8797     -0.00000
      9       4.2858     -0.00000
     10       6.7619     -0.00000
     11       7.6766     -0.00000
     12       9.8289      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.8100      1.00000
      3      -2.3519      1.00000
      4      -1.8276      1.00000
      5      -1.0042      1.00000
      6       0.9299      1.00000
      7       1.5209      1.00000
      8       3.8797     -0.00000
      9       4.2858     -0.00000
     10       6.7619     -0.00000
     11       7.6766     -0.00000
     12       9.8289      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.8100      1.00000
      3      -2.3519      1.00000
      4      -1.8276      1.00000
      5      -1.0042      1.00000
      6       0.9299      1.00000
      7       1.5209      1.00000
      8       3.8797     -0.00000
      9       4.2858     -0.00000
     10       6.7619     -0.00000
     11       7.6766     -0.00000
     12       9.8289      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5863      1.00000
      2      -9.2936      1.00000
      3      -7.2288      1.00000
      4      -4.4630      1.00000
      5      -1.1502      1.00000
      6       2.7712      0.11401
      7       5.1454     -0.00000
      8       7.1281     -0.00000
      9       7.2965     -0.00000
     10      10.4541      0.00000
     11      10.4720      0.00000
     12      11.1719      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5863      1.00000
      2      -9.2936      1.00000
      3      -7.2288      1.00000
      4      -4.4630      1.00000
      5      -1.1502      1.00000
      6       2.7712      0.11401
      7       5.1454     -0.00000
      8       7.1281     -0.00000
      9       7.2965     -0.00000
     10      10.4541      0.00000
     11      10.4720      0.00000
     12      11.2398      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5863      1.00000
      2      -9.2936      1.00000
      3      -7.2288      1.00000
      4      -4.4630      1.00000
      5      -1.1502      1.00000
      6       2.7712      0.11401
      7       5.1454     -0.00000
      8       7.1281     -0.00000
      9       7.2965     -0.00000
     10      10.4541      0.00000
     11      10.4720      0.00000
     12      11.1770      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1396      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1392      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1396      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1396      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1396      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1396      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
      7       2.8413     -0.00786
      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2857      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
      7       2.8413     -0.00786
      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2857      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
      7       2.8413     -0.00786
      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2857      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
      7       2.8413     -0.00786
      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2857      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
      7       2.8413     -0.00786
      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2857      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
      7       2.8413     -0.00786
      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2857      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6296      1.00000
      2      -3.5613      1.00000
      3      -2.3865      1.00000
      4      -2.2957      1.00000
      5      -0.5602      1.00000
      6       0.2813      1.00000
      7       2.4984      0.99826
      8       2.8855     -0.03272
      9       5.3709     -0.00000
     10       5.8627     -0.00000
     11       6.9927     -0.00000
     12       8.1025     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6296      1.00000
      2      -3.5613      1.00000
      3      -2.3865      1.00000
      4      -2.2957      1.00000
      5      -0.5602      1.00000
      6       0.2813      1.00000
      7       2.4984      0.99826
      8       2.8855     -0.03272
      9       5.3709     -0.00000
     10       5.8627     -0.00000
     11       6.9927     -0.00000
     12       8.1025     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6296      1.00000
      2      -3.5613      1.00000
      3      -2.3865      1.00000
      4      -2.2957      1.00000
      5      -0.5602      1.00000
      6       0.2813      1.00000
      7       2.4984      0.99826
      8       2.8855     -0.03272
      9       5.3709     -0.00000
     10       5.8627     -0.00000
     11       6.9927     -0.00000
     12       8.1025     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3494      1.00000
      2      -7.0540      1.00000
      3      -4.9742      1.00000
      4      -2.1965      1.00000
      5       1.0346      1.00000
      6       4.3978     -0.00000
      7       5.1108     -0.00000
      8       5.6468     -0.00000
      9       6.3744     -0.00000
     10       6.5475     -0.00000
     11       7.1294     -0.00000
     12       8.0162     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3494      1.00000
      2      -7.0540      1.00000
      3      -4.9742      1.00000
      4      -2.1965      1.00000
      5       1.0346      1.00000
      6       4.3978     -0.00000
      7       5.1108     -0.00000
      8       5.6468     -0.00000
      9       6.3744     -0.00000
     10       6.5475     -0.00000
     11       7.1294     -0.00000
     12       8.0162     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3494      1.00000
      2      -7.0540      1.00000
      3      -4.9742      1.00000
      4      -2.1965      1.00000
      5       1.0346      1.00000
      6       4.3978     -0.00000
      7       5.1108     -0.00000
      8       5.6468     -0.00000
      9       6.3744     -0.00000
     10       6.5475     -0.00000
     11       7.1294     -0.00000
     12       8.0162     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61890
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6025      1.00000
      2      -3.3168      1.00000
      3      -1.2706      1.00000
      4       0.6825      1.00000
      5       0.7657      1.00000
      6       1.3327      1.00000
      7       2.1400      1.00065
      8       2.5782      0.83239
      9       4.0115     -0.00000
     10       4.7302     -0.00000
     11       4.9316     -0.00000
     12       6.8508     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6025      1.00000
      2      -3.3168      1.00000
      3      -1.2706      1.00000
      4       0.6825      1.00000
      5       0.7657      1.00000
      6       1.3327      1.00000
      7       2.1400      1.00065
      8       2.5782      0.83239
      9       4.0115     -0.00000
     10       4.7302     -0.00000
     11       4.9316     -0.00000
     12       6.8512     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6025      1.00000
      2      -3.3168      1.00000
      3      -1.2706      1.00000
      4       0.6825      1.00000
      5       0.7657      1.00000
      6       1.3327      1.00000
      7       2.1400      1.00065
      8       2.5782      0.83238
      9       4.0115     -0.00000
     10       4.7302     -0.00000
     11       4.9316     -0.00000
     12       6.8518     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1477      1.00000
      2      -2.0662      1.00000
      3      -0.9060      1.00000
      4      -0.8600      1.00000
      5       0.5759      1.00000
      6       0.7585      1.00000
      7       1.6398      1.00000
      8       1.8439      1.00000
      9       3.9930     -0.00000
     10       4.3090     -0.00000
     11       4.7022     -0.00000
     12       6.7638     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1477      1.00000
      2      -2.0662      1.00000
      3      -0.9060      1.00000
      4      -0.8600      1.00000
      5       0.5759      1.00000
      6       0.7585      1.00000
      7       1.6398      1.00000
      8       1.8439      1.00000
      9       3.9930     -0.00000
     10       4.3090     -0.00000
     11       4.7022     -0.00000
     12       6.7638     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1477      1.00000
      2      -2.0662      1.00000
      3      -0.9060      1.00000
      4      -0.8600      1.00000
      5       0.5759      1.00000
      6       0.7585      1.00000
      7       1.6398      1.00000
      8       1.8439      1.00000
      9       3.9930     -0.00000
     10       4.3090     -0.00000
     11       4.7022     -0.00000
     12       6.7638     -0.00000
 Fermi energy:         2.6654143905

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3306      1.00000
      2     -10.0388      1.00000
      3      -7.9797      1.00000
      4      -5.2266      1.00000
      5      -1.8986      1.00000
      6       2.0506      1.00006
      7       4.5194     -0.00000
      8       6.5200     -0.00000
      9       6.7129     -0.00000
     10      10.8460      0.00000
     11      10.8484      0.00000
     12      15.5844      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7905      1.00000
      3      -7.7294      1.00000
      4      -4.9717      1.00000
      5      -1.6485      1.00000
      6       2.2964      1.01279
      7       4.7304     -0.00000
      8       6.7263     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3541      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7905      1.00000
      3      -7.7294      1.00000
      4      -4.9717      1.00000
      5      -1.6485      1.00000
      6       2.2964      1.01279
      7       4.7304     -0.00000
      8       6.7263     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3541      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7905      1.00000
      3      -7.7294      1.00000
      4      -4.9717      1.00000
      5      -1.6485      1.00000
      6       2.2964      1.01279
      7       4.7304     -0.00000
      8       6.7263     -0.00000
      9       6.9136     -0.00000
     10      10.9793      0.00000
     11      11.0280      0.00000
     12      12.3541      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0450      1.00000
      3      -6.9784      1.00000
      4      -4.2092      1.00000
      5      -0.9023      1.00000
      6       2.9993     -0.01986
      7       5.3448     -0.00000
      8       7.2791     -0.00000
      9       7.4537     -0.00000
     10       8.6162      0.00000
     11       9.4479      0.00000
     12      11.1741      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0450      1.00000
      3      -6.9784      1.00000
      4      -4.2092      1.00000
      5      -0.9023      1.00000
      6       2.9993     -0.01986
      7       5.3448     -0.00000
      8       7.2791     -0.00000
      9       7.4537     -0.00000
     10       8.6162      0.00000
     11       9.4479      0.00000
     12      11.1741      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0450      1.00000
      3      -6.9784      1.00000
      4      -4.2092      1.00000
      5      -0.9023      1.00000
      6       2.9993     -0.01986
      7       5.3448     -0.00000
      8       7.2791     -0.00000
      9       7.4537     -0.00000
     10       8.6162      0.00000
     11       9.4479      0.00000
     12      11.1741      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0955      1.00000
      2      -7.8008      1.00000
      3      -5.7250      1.00000
      4      -2.9466      1.00000
      5       0.3172      1.00000
      6       3.8609     -0.00000
      7       4.7987     -0.00000
      8       5.8335     -0.00000
      9       6.4669     -0.00000
     10       7.6479     -0.00000
     11       8.3857      0.00000
     12       8.6611      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0955      1.00000
      2      -7.8008      1.00000
      3      -5.7250      1.00000
      4      -2.9466      1.00000
      5       0.3172      1.00000
      6       3.8609     -0.00000
      7       4.7987     -0.00000
      8       5.8335     -0.00000
      9       6.4669     -0.00000
     10       7.6479     -0.00000
     11       8.3857      0.00000
     12       8.6611      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0955      1.00000
      2      -7.8008      1.00000
      3      -5.7250      1.00000
      4      -2.9466      1.00000
      5       0.3172      1.00000
      6       3.8609     -0.00000
      7       4.7987     -0.00000
      8       5.8335     -0.00000
      9       6.4669     -0.00000
     10       7.6479     -0.00000
     11       8.3857      0.00000
     12       8.6611      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0543      1.00000
      3      -3.9703      1.00000
      4      -1.2374      1.00000
      5       0.8057      1.00000
      6       1.9846      1.00001
      7       2.5350      0.94148
      8       4.2863     -0.00000
      9       5.7724     -0.00000
     10       6.8366     -0.00000
     11       7.8973     -0.00000
     12       9.4797      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0543      1.00000
      3      -3.9703      1.00000
      4      -1.2374      1.00000
      5       0.8057      1.00000
      6       1.9846      1.00001
      7       2.5350      0.94148
      8       4.2863     -0.00000
      9       5.7724     -0.00000
     10       6.8366     -0.00000
     11       7.8973     -0.00000
     12       9.6194      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0543      1.00000
      3      -3.9703      1.00000
      4      -1.2374      1.00000
      5       0.8057      1.00000
      6       1.9846      1.00001
      7       2.5350      0.94148
      8       4.2863     -0.00000
      9       5.7724     -0.00000
     10       6.8366     -0.00000
     11       7.8973     -0.00000
     12       9.4994      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.8100      1.00000
      3      -2.3519      1.00000
      4      -1.8276      1.00000
      5      -1.0042      1.00000
      6       0.9299      1.00000
      7       1.5209      1.00000
      8       3.8797     -0.00000
      9       4.2858     -0.00000
     10       6.7619     -0.00000
     11       7.6766     -0.00000
     12       9.8289      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.8100      1.00000
      3      -2.3519      1.00000
      4      -1.8276      1.00000
      5      -1.0042      1.00000
      6       0.9299      1.00000
      7       1.5209      1.00000
      8       3.8797     -0.00000
      9       4.2858     -0.00000
     10       6.7619     -0.00000
     11       7.6766     -0.00000
     12       9.8289      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.8100      1.00000
      3      -2.3519      1.00000
      4      -1.8276      1.00000
      5      -1.0042      1.00000
      6       0.9299      1.00000
      7       1.5209      1.00000
      8       3.8797     -0.00000
      9       4.2858     -0.00000
     10       6.7619     -0.00000
     11       7.6766     -0.00000
     12       9.8289      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5863      1.00000
      2      -9.2936      1.00000
      3      -7.2288      1.00000
      4      -4.4630      1.00000
      5      -1.1502      1.00000
      6       2.7712      0.11400
      7       5.1454     -0.00000
      8       7.1281     -0.00000
      9       7.2965     -0.00000
     10      10.4541      0.00000
     11      10.4720      0.00000
     12      11.1729      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5863      1.00000
      2      -9.2936      1.00000
      3      -7.2288      1.00000
      4      -4.4630      1.00000
      5      -1.1502      1.00000
      6       2.7712      0.11400
      7       5.1454     -0.00000
      8       7.1281     -0.00000
      9       7.2965     -0.00000
     10      10.4541      0.00000
     11      10.4720      0.00000
     12      11.1720      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5863      1.00000
      2      -9.2936      1.00000
      3      -7.2288      1.00000
      4      -4.4630      1.00000
      5      -1.1502      1.00000
      6       2.7712      0.11400
      7       5.1454     -0.00000
      8       7.1281     -0.00000
      9       7.2965     -0.00000
     10      10.4541      0.00000
     11      10.4720      0.00000
     12      11.1763      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1374      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1382      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1378      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1374      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1372      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2989      1.00000
      3      -6.2269      1.00000
      4      -3.4502      1.00000
      5      -0.1636      1.00000
      6       3.6479     -0.00000
      7       5.8542     -0.00000
      8       6.7101     -0.00000
      9       7.7147     -0.00000
     10       7.9451     -0.00000
     11       8.2605      0.00000
     12       9.1376      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
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      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
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      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
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      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.8040      1.00000
      3      -4.7225      1.00000
      4      -1.9505      1.00000
      5       1.2216      1.00000
      6       2.8962     -0.03468
      7       4.1327     -0.00000
      8       5.1955     -0.00000
      9       6.0623     -0.00000
     10       7.2205     -0.00000
     11       7.8596     -0.00000
     12       8.4622      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
      7       2.8413     -0.00786
      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2856      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
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      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2856      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
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      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2856      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
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      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2856      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
      6       1.0029      1.00000
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      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2856      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.8066      1.00000
      3      -2.7314      1.00000
      4      -0.7208      1.00000
      5      -0.0498      1.00000
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      8       3.4018     -0.00000
      9       5.3934     -0.00000
     10       6.6637     -0.00000
     11       7.3481     -0.00000
     12       8.2856      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6296      1.00000
      2      -3.5613      1.00000
      3      -2.3865      1.00000
      4      -2.2957      1.00000
      5      -0.5602      1.00000
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      8       2.8855     -0.03272
      9       5.3709     -0.00000
     10       5.8627     -0.00000
     11       6.9927     -0.00000
     12       8.1025     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6296      1.00000
      2      -3.5613      1.00000
      3      -2.3865      1.00000
      4      -2.2957      1.00000
      5      -0.5602      1.00000
      6       0.2813      1.00000
      7       2.4984      0.99826
      8       2.8855     -0.03272
      9       5.3709     -0.00000
     10       5.8627     -0.00000
     11       6.9927     -0.00000
     12       8.1025     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6296      1.00000
      2      -3.5613      1.00000
      3      -2.3865      1.00000
      4      -2.2957      1.00000
      5      -0.5602      1.00000
      6       0.2813      1.00000
      7       2.4984      0.99825
      8       2.8855     -0.03272
      9       5.3709     -0.00000
     10       5.8627     -0.00000
     11       6.9927     -0.00000
     12       8.1025     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3494      1.00000
      2      -7.0540      1.00000
      3      -4.9742      1.00000
      4      -2.1965      1.00000
      5       1.0346      1.00000
      6       4.3978     -0.00000
      7       5.1108     -0.00000
      8       5.6468     -0.00000
      9       6.3744     -0.00000
     10       6.5475     -0.00000
     11       7.1294     -0.00000
     12       8.0162     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3494      1.00000
      2      -7.0540      1.00000
      3      -4.9742      1.00000
      4      -2.1965      1.00000
      5       1.0346      1.00000
      6       4.3978     -0.00000
      7       5.1108     -0.00000
      8       5.6468     -0.00000
      9       6.3744     -0.00000
     10       6.5475     -0.00000
     11       7.1294     -0.00000
     12       8.0162     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3494      1.00000
      2      -7.0540      1.00000
      3      -4.9742      1.00000
      4      -2.1965      1.00000
      5       1.0346      1.00000
      6       4.3978     -0.00000
      7       5.1108     -0.00000
      8       5.6468     -0.00000
      9       6.3744     -0.00000
     10       6.5475     -0.00000
     11       7.1294     -0.00000
     12       8.0162     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61890
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61890
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.3079      1.00000
      3      -3.2256      1.00000
      4      -0.5138      1.00000
      5       1.5141      1.00000
      6       2.6368      0.61889
      7       3.2014     -0.00050
      8       4.2611     -0.00000
      9       4.8052     -0.00000
     10       5.5666     -0.00000
     11       6.6315     -0.00000
     12       7.3697     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0688      1.00000
      3      -1.6147      1.00000
      4      -1.1074      1.00000
      5      -0.2772      1.00000
      6       1.6240      1.00000
      7       2.1394      1.00064
      8       3.5653     -0.00000
      9       4.4626     -0.00000
     10       5.0858     -0.00000
     11       5.4800     -0.00000
     12       7.1028     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6025      1.00000
      2      -3.3168      1.00000
      3      -1.2706      1.00000
      4       0.6825      1.00000
      5       0.7657      1.00000
      6       1.3327      1.00000
      7       2.1400      1.00065
      8       2.5782      0.83239
      9       4.0115     -0.00000
     10       4.7302     -0.00000
     11       4.9316     -0.00000
     12       6.8511     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6025      1.00000
      2      -3.3168      1.00000
      3      -1.2706      1.00000
      4       0.6825      1.00000
      5       0.7657      1.00000
      6       1.3327      1.00000
      7       2.1400      1.00065
      8       2.5782      0.83238
      9       4.0115     -0.00000
     10       4.7302     -0.00000
     11       4.9316     -0.00000
     12       6.8507     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6025      1.00000
      2      -3.3168      1.00000
      3      -1.2706      1.00000
      4       0.6825      1.00000
      5       0.7657      1.00000
      6       1.3327      1.00000
      7       2.1400      1.00065
      8       2.5782      0.83239
      9       4.0115     -0.00000
     10       4.7302     -0.00000
     11       4.9316     -0.00000
     12       6.8507     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1477      1.00000
      2      -2.0662      1.00000
      3      -0.9060      1.00000
      4      -0.8600      1.00000
      5       0.5759      1.00000
      6       0.7585      1.00000
      7       1.6398      1.00000
      8       1.8439      1.00000
      9       3.9930     -0.00000
     10       4.3090     -0.00000
     11       4.7022     -0.00000
     12       6.7638     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1477      1.00000
      2      -2.0662      1.00000
      3      -0.9060      1.00000
      4      -0.8600      1.00000
      5       0.5759      1.00000
      6       0.7585      1.00000
      7       1.6398      1.00000
      8       1.8439      1.00000
      9       3.9930     -0.00000
     10       4.3090     -0.00000
     11       4.7022     -0.00000
     12       6.7638     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1477      1.00000
      2      -2.0662      1.00000
      3      -0.9060      1.00000
      4      -0.8600      1.00000
      5       0.5759      1.00000
      6       0.7585      1.00000
      7       1.6398      1.00000
      8       1.8439      1.00000
      9       3.9930     -0.00000
     10       4.3090     -0.00000
     11       4.7022     -0.00000
     12       6.7638     -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
117.909 -62.963   0.000  -0.315  -0.000  -0.000   0.013   0.000
-62.963  33.623  -0.000   0.158   0.000   0.000  -0.005  -0.000
  0.000  -0.000   2.090   0.000  -0.000  -0.324   0.000   0.000
 -0.315   0.158   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      0.0008: real time      0.0008
    FORHF :  cpu time     99.0156: real time     99.3816
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1403: real time      1.1428
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.528E-05 0.138E-05 0.155E+03   0.420E-13 0.244E-13 -.154E+03   0.612E-05 -.157E-05 -.949E+00
   -.164E-05 0.538E-06 0.508E+02   -.129E-12 -.734E-13 -.513E+02   0.192E-05 -.611E-06 0.537E+00
   -.174E-05 -.181E-06 -.510E+02   0.138E-12 0.732E-13 0.515E+02   0.214E-05 0.280E-06 -.505E+00
   -.718E-05 0.218E-06 -.155E+03   -.461E-13 -.249E-13 0.154E+03   0.807E-05 -.268E-06 0.914E+00
 -----------------------------------------------------------------------------------------------
   -.179E-04 0.140E-05 0.198E-01   0.416E-14 -.674E-15 0.000E+00   0.182E-04 -.217E-05 -.310E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.040742
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.043213
      2.85746      1.64976      4.68836        -0.000001     -0.000000     -0.015138
      0.00000      0.00000      7.02809         0.000001      0.000000      0.012667
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.016664


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92935850 eV

  energy  without entropy=      -10.92855533  energy(sigma->0) =      -10.92909078
 
 d Force = 0.5208438E-06[ 0.140E-06, 0.902E-06]  d Energy = 0.9601721E-06-0.439E-06
 d Force = 0.2667912E-01[ 0.267E-01, 0.267E-01]  d Ewald  = 0.2667912E-01 0.443E-11


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


    POTLOK:  cpu time      1.1424: real time      1.1449


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




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


    WAVPRE:  cpu time      0.6743: real time      0.8160
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0295: real time      0.0296
    POTLOK:  cpu time      1.1429: real time      1.1454
    EDDIAG:  cpu time    135.5260: real time    136.0407
    CHARGE:  cpu time      0.0762: real time      0.0765
 writing wavefunctions
     LOOP+:  cpu time   1736.6797: real time   1743.6374


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


    POTLOK:  cpu time      0.3756: real time      0.3769
    SETDIJ:  cpu time      0.7676: real time      0.7690
    TRIAL :  cpu time    134.6533: real time    135.1600
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0765: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    135.8786: real time    136.4328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8570683E-03  (-0.1424183E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024788 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.31961096
  -exchange      EXHF   =        26.46206157
  -V(xc)+E(xc)   XCENC  =       -66.90265301
  PAW double counting   =     82821.22940811   -82740.46753797
  entropy T*S    EENTRO =        -0.00116798
  eigenvalues    EBANDS =       -34.35862841
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92849677 eV

  energy without entropy =      -10.92732879  energy(sigma->0) =      -10.92810744
  exchange ACFDT corr.  =        -0.00278080  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3771: real time      0.3784
    SETDIJ:  cpu time      0.7656: real time      0.7669
    TRIAL :  cpu time    135.1016: real time    135.6020
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0767: real time      0.0770
    --------------------------------------------
      LOOP:  cpu time    136.3232: real time    136.8264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5696073E-03  (-0.2283264E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024758 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.14991714
  -exchange      EXHF   =        26.46053864
  -V(xc)+E(xc)   XCENC  =       -66.90317970
  PAW double counting   =     82819.45677032   -82738.69485376
  entropy T*S    EENTRO =        -0.00120551
  eigenvalues    EBANDS =       -34.52685497
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92906638 eV

  energy without entropy =      -10.92786087  energy(sigma->0) =      -10.92866454
  exchange ACFDT corr.  =        -0.00279770  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3773: real time      0.3786
    SETDIJ:  cpu time      0.7673: real time      0.7687
    TRIAL :  cpu time    134.9360: real time    135.4427
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0768: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    136.1596: real time    136.6691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308086E-03  (-0.3485817E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0024781 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.01852500
  -exchange      EXHF   =        26.45918803
  -V(xc)+E(xc)   XCENC  =       -66.90365138
  PAW double counting   =     82816.88556965   -82736.12359469
  entropy T*S    EENTRO =        -0.00122512
  eigenvalues    EBANDS =       -34.65657650
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92919719 eV

  energy without entropy =      -10.92797207  energy(sigma->0) =      -10.92878881
  exchange ACFDT corr.  =        -0.00281898  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3772: real time      0.3784
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    134.9497: real time    135.4579
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0768: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    136.1733: real time    136.6843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156917E-03  (-0.3283473E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0024835 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.00356275
  -exchange      EXHF   =        26.45881167
  -V(xc)+E(xc)   XCENC  =       -66.90379783
  PAW double counting   =     82814.72026153   -82733.95832791
  entropy T*S    EENTRO =        -0.00122473
  eigenvalues    EBANDS =       -34.67107069
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92931288 eV

  energy without entropy =      -10.92808814  energy(sigma->0) =      -10.92890463
  exchange ACFDT corr.  =        -0.00283140  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3764: real time      0.3777
    SETDIJ:  cpu time      0.7663: real time      0.7676
    TRIAL :  cpu time    134.9784: real time    135.4880
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    136.1998: real time    136.7123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2001207E-04  (-0.1091568E-03)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024884 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.04946398
  -exchange      EXHF   =        26.45911969
  -V(xc)+E(xc)   XCENC  =       -66.90370985
  PAW double counting   =     82813.70284277   -82732.94098049
  entropy T*S    EENTRO =        -0.00121430
  eigenvalues    EBANDS =       -34.62551451
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92933289 eV

  energy without entropy =      -10.92811859  energy(sigma->0) =      -10.92892812
  exchange ACFDT corr.  =        -0.00283174  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3788
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    134.5249: real time    135.0276
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0767: real time      0.0770
    --------------------------------------------
      LOOP:  cpu time    135.7487: real time    136.2543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4829515E-04  (-0.1327636E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024913 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.08823873
  -exchange      EXHF   =        26.45956006
  -V(xc)+E(xc)   XCENC  =       -66.90357023
  PAW double counting   =     82813.95419728   -82733.19236944
  entropy T*S    EENTRO =        -0.00120422
  eigenvalues    EBANDS =       -34.58734404
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92938119 eV

  energy without entropy =      -10.92817696  energy(sigma->0) =      -10.92897978
  exchange ACFDT corr.  =        -0.00282548  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3777: real time      0.3790
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    134.6437: real time    135.1490
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0766: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    135.8692: real time    136.3773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6559341E-05  (-0.2768805E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0024922 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.09857100
  -exchange      EXHF   =        26.45984018
  -V(xc)+E(xc)   XCENC  =       -66.90348023
  PAW double counting   =     82815.15532765   -82734.39350143
  entropy T*S    EENTRO =        -0.00119868
  eigenvalues    EBANDS =       -34.57739690
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92938774 eV

  energy without entropy =      -10.92818906  energy(sigma->0) =      -10.92898818
  exchange ACFDT corr.  =        -0.00281948  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3769: real time      0.3781
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    134.5670: real time    135.0686
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0771: real time      0.0774
    --------------------------------------------
      LOOP:  cpu time    135.7905: real time    136.2949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193562E-04  (-0.3127312E-05)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0024915 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.09255137
  -exchange      EXHF   =        26.45992869
  -V(xc)+E(xc)   XCENC  =       -66.90345304
  PAW double counting   =     82817.05031255   -82736.28847586
  entropy T*S    EENTRO =        -0.00119754
  eigenvalues    EBANDS =       -34.58356017
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92939968 eV

  energy without entropy =      -10.92820214  energy(sigma->0) =      -10.92900050
  exchange ACFDT corr.  =        -0.00281633  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3788
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    134.9519: real time    135.4552
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    135.2099: real time    135.7158
    CHARGE:  cpu time      0.0762: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    271.3851: real time    272.3972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1618328E-05  (-0.9059050E-05)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0024900 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.52016506
  -Hartree energ DENC   =      -503.08688803
  -exchange      EXHF   =        26.45982642
  -V(xc)+E(xc)   XCENC  =       -66.90346342
  PAW double counting   =     82819.53719629   -82738.77535220
  entropy T*S    EENTRO =        -0.00119914
  eigenvalues    EBANDS =       -34.58919295
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92940130 eV

  energy without entropy =      -10.92820216  energy(sigma->0) =      -10.92900159
  exchange ACFDT corr.  =        -0.00281576  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1199


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3635       2 -70.4140       3 -70.4182       4 -70.3884
 
 
 
 E-fermi :   2.6670     XC(G=0):  -4.7831     alpha+bet : -8.1680

 Fermi energy:         2.6670205360

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3285      1.00000
      2     -10.0302      1.00000
      3      -7.9821      1.00000
      4      -5.2291      1.00000
      5      -1.8999      1.00000
      6       2.0463      1.00005
      7       4.5154     -0.00000
      8       6.5195     -0.00000
      9       6.7074     -0.00000
     10      10.8437      0.00000
     11      10.8461      0.00000
     12      15.5860      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7818      1.00000
      3      -7.7319      1.00000
      4      -4.9741      1.00000
      5      -1.6497      1.00000
      6       2.2923      1.01185
      7       4.7265     -0.00000
      8       6.7258     -0.00000
      9       6.9082     -0.00000
     10      10.9772      0.00000
     11      11.0259      0.00000
     12      12.3559      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7818      1.00000
      3      -7.7319      1.00000
      4      -4.9741      1.00000
      5      -1.6497      1.00000
      6       2.2923      1.01185
      7       4.7265     -0.00000
      8       6.7258     -0.00000
      9       6.9082     -0.00000
     10      10.9772      0.00000
     11      11.0259      0.00000
     12      12.3559      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7818      1.00000
      3      -7.7319      1.00000
      4      -4.9741      1.00000
      5      -1.6497      1.00000
      6       2.2923      1.01185
      7       4.7265     -0.00000
      8       6.7258     -0.00000
      9       6.9082     -0.00000
     10      10.9772      0.00000
     11      11.0259      0.00000
     12      12.3559      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3360      1.00000
      2      -9.0363      1.00000
      3      -6.9808      1.00000
      4      -4.2116      1.00000
      5      -0.9035      1.00000
      6       2.9956     -0.02100
      7       5.3411     -0.00000
      8       7.2783     -0.00000
      9       7.4500     -0.00000
     10       8.6166      0.00000
     11       9.4564      0.00000
     12      11.1719      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3360      1.00000
      2      -9.0363      1.00000
      3      -6.9808      1.00000
      4      -4.2116      1.00000
      5      -0.9035      1.00000
      6       2.9956     -0.02100
      7       5.3411     -0.00000
      8       7.2783     -0.00000
      9       7.4500     -0.00000
     10       8.6166      0.00000
     11       9.4564      0.00000
     12      11.1719      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3360      1.00000
      2      -9.0363      1.00000
      3      -6.9808      1.00000
      4      -4.2116      1.00000
      5      -0.9035      1.00000
      6       2.9956     -0.02100
      7       5.3411     -0.00000
      8       7.2783     -0.00000
      9       7.4500     -0.00000
     10       8.6166      0.00000
     11       9.4564      0.00000
     12      11.1719      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0934      1.00000
      2      -7.7919      1.00000
      3      -5.7274      1.00000
      4      -2.9489      1.00000
      5       0.3162      1.00000
      6       3.8592     -0.00000
      7       4.8000     -0.00000
      8       5.8418     -0.00000
      9       6.4631     -0.00000
     10       7.6459     -0.00000
     11       8.3850      0.00000
     12       8.6563      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0934      1.00000
      2      -7.7919      1.00000
      3      -5.7274      1.00000
      4      -2.9489      1.00000
      5       0.3162      1.00000
      6       3.8592     -0.00000
      7       4.8000     -0.00000
      8       5.8418     -0.00000
      9       6.4631     -0.00000
     10       7.6459     -0.00000
     11       8.3850      0.00000
     12       8.6563      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0934      1.00000
      2      -7.7919      1.00000
      3      -5.7274      1.00000
      4      -2.9489      1.00000
      5       0.3162      1.00000
      6       3.8592     -0.00000
      7       4.8000     -0.00000
      8       5.8418     -0.00000
      9       6.4631     -0.00000
     10       7.6459     -0.00000
     11       8.3850      0.00000
     12       8.6563      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3483      1.00000
      2      -6.0452      1.00000
      3      -3.9726      1.00000
      4      -1.2394      1.00000
      5       0.8079      1.00000
      6       1.9877      1.00001
      7       2.5404      0.93472
      8       4.2837     -0.00000
      9       5.7697     -0.00000
     10       6.8344     -0.00000
     11       7.8937     -0.00000
     12       9.5462      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3483      1.00000
      2      -6.0452      1.00000
      3      -3.9726      1.00000
      4      -1.2394      1.00000
      5       0.8079      1.00000
      6       1.9877      1.00001
      7       2.5404      0.93472
      8       4.2837     -0.00000
      9       5.7697     -0.00000
     10       6.8344     -0.00000
     11       7.8937     -0.00000
     12       9.6255      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3483      1.00000
      2      -6.0452      1.00000
      3      -3.9726      1.00000
      4      -1.2394      1.00000
      5       0.8079      1.00000
      6       1.9877      1.00001
      7       2.5404      0.93472
      8       4.2837     -0.00000
      9       5.7697     -0.00000
     10       6.8344     -0.00000
     11       7.8937     -0.00000
     12       9.8276      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0947      1.00000
      2      -3.8006      1.00000
      3      -2.3497      1.00000
      4      -1.8281      1.00000
      5      -0.9966      1.00000
      6       0.9275      1.00000
      7       1.5189      1.00000
      8       3.8773     -0.00000
      9       4.2851     -0.00000
     10       6.7609     -0.00000
     11       7.6738     -0.00000
     12       9.8310      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0947      1.00000
      2      -3.8006      1.00000
      3      -2.3497      1.00000
      4      -1.8281      1.00000
      5      -0.9966      1.00000
      6       0.9275      1.00000
      7       1.5188      1.00000
      8       3.8773     -0.00000
      9       4.2851     -0.00000
     10       6.7609     -0.00000
     11       7.6738     -0.00000
     12       9.8310      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0947      1.00000
      2      -3.8006      1.00000
      3      -2.3497      1.00000
      4      -1.8281      1.00000
      5      -0.9966      1.00000
      6       0.9275      1.00000
      7       1.5188      1.00000
      8       3.8773     -0.00000
      9       4.2851     -0.00000
     10       6.7609     -0.00000
     11       7.6738     -0.00000
     12       9.8310      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2849      1.00000
      3      -7.2312      1.00000
      4      -4.4654      1.00000
      5      -1.1514      1.00000
      6       2.7673      0.12784
      7       5.1416     -0.00000
      8       7.1276     -0.00000
      9       7.2914     -0.00000
     10      10.4544      0.00000
     11      10.4741      0.00000
     12      11.1766      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2849      1.00000
      3      -7.2312      1.00000
      4      -4.4654      1.00000
      5      -1.1514      1.00000
      6       2.7673      0.12784
      7       5.1416     -0.00000
      8       7.1276     -0.00000
      9       7.2914     -0.00000
     10      10.4544      0.00000
     11      10.4741      0.00000
     12      11.2415      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2849      1.00000
      3      -7.2312      1.00000
      4      -4.4654      1.00000
      5      -1.1514      1.00000
      6       2.7673      0.12784
      7       5.1416     -0.00000
      8       7.1276     -0.00000
      9       7.2914     -0.00000
     10      10.4544      0.00000
     11      10.4741      0.00000
     12      11.1819      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
      4      -3.4526      1.00000
      5      -0.1646      1.00000
      6       3.6446     -0.00000
      7       5.8519     -0.00000
      8       6.7107     -0.00000
      9       7.7214     -0.00000
     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1397      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
      4      -3.4526      1.00000
      5      -0.1646      1.00000
      6       3.6446     -0.00000
      7       5.8519     -0.00000
      8       6.7107     -0.00000
      9       7.7214     -0.00000
     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1394      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
      4      -3.4526      1.00000
      5      -0.1646      1.00000
      6       3.6446     -0.00000
      7       5.8519     -0.00000
      8       6.7107     -0.00000
      9       7.7214     -0.00000
     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1397      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
      4      -3.4526      1.00000
      5      -0.1646      1.00000
      6       3.6446     -0.00000
      7       5.8519     -0.00000
      8       6.7107     -0.00000
      9       7.7214     -0.00000
     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1397      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
      4      -3.4526      1.00000
      5      -0.1646      1.00000
      6       3.6446     -0.00000
      7       5.8519     -0.00000
      8       6.7107     -0.00000
      9       7.7214     -0.00000
     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1397      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
      4      -3.4526      1.00000
      5      -0.1646      1.00000
      6       3.6446     -0.00000
      7       5.8519     -0.00000
      8       6.7107     -0.00000
      9       7.7214     -0.00000
     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1397      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
      2      -6.7949      1.00000
      3      -4.7249      1.00000
      4      -1.9527      1.00000
      5       1.2210      1.00000
      6       2.8980     -0.03471
      7       4.1416     -0.00000
      8       5.1932     -0.00000
      9       6.0601     -0.00000
     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
      2      -6.7949      1.00000
      3      -4.7249      1.00000
      4      -1.9527      1.00000
      5       1.2210      1.00000
      6       2.8980     -0.03471
      7       4.1416     -0.00000
      8       5.1932     -0.00000
      9       6.0601     -0.00000
     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
      2      -6.7949      1.00000
      3      -4.7249      1.00000
      4      -1.9527      1.00000
      5       1.2210      1.00000
      6       2.8980     -0.03471
      7       4.1416     -0.00000
      8       5.1932     -0.00000
      9       6.0601     -0.00000
     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
      2      -6.7949      1.00000
      3      -4.7249      1.00000
      4      -1.9527      1.00000
      5       1.2210      1.00000
      6       2.8980     -0.03471
      7       4.1416     -0.00000
      8       5.1932     -0.00000
      9       6.0601     -0.00000
     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
      2      -6.7949      1.00000
      3      -4.7249      1.00000
      4      -1.9527      1.00000
      5       1.2210      1.00000
      6       2.8980     -0.03471
      7       4.1416     -0.00000
      8       5.1932     -0.00000
      9       6.0601     -0.00000
     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
      2      -6.7949      1.00000
      3      -4.7249      1.00000
      4      -1.9527      1.00000
      5       1.2210      1.00000
      6       2.8980     -0.03471
      7       4.1416     -0.00000
      8       5.1932     -0.00000
      9       6.0601     -0.00000
     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
      2      -4.7973      1.00000
      3      -2.7336      1.00000
      4      -0.7193      1.00000
      5      -0.0479      1.00000
      6       1.0088      1.00000
      7       2.8398     -0.00464
      8       3.4003     -0.00000
      9       5.3918     -0.00000
     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2842      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
      2      -4.7973      1.00000
      3      -2.7336      1.00000
      4      -0.7193      1.00000
      5      -0.0479      1.00000
      6       1.0088      1.00000
      7       2.8398     -0.00465
      8       3.4003     -0.00000
      9       5.3918     -0.00000
     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2842      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
      2      -4.7973      1.00000
      3      -2.7336      1.00000
      4      -0.7193      1.00000
      5      -0.0479      1.00000
      6       1.0088      1.00000
      7       2.8398     -0.00465
      8       3.4003     -0.00000
      9       5.3918     -0.00000
     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2842      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
      2      -4.7973      1.00000
      3      -2.7336      1.00000
      4      -0.7193      1.00000
      5      -0.0479      1.00000
      6       1.0088      1.00000
      7       2.8398     -0.00465
      8       3.4003     -0.00000
      9       5.3918     -0.00000
     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2842      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
      2      -4.7973      1.00000
      3      -2.7336      1.00000
      4      -0.7193      1.00000
      5      -0.0479      1.00000
      6       1.0088      1.00000
      7       2.8398     -0.00465
      8       3.4003     -0.00000
      9       5.3918     -0.00000
     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2842      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
      2      -4.7973      1.00000
      3      -2.7336      1.00000
      4      -0.7193      1.00000
      5      -0.0479      1.00000
      6       1.0088      1.00000
      7       2.8398     -0.00465
      8       3.4003     -0.00000
      9       5.3918     -0.00000
     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2842      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5599      1.00000
      3      -2.3766      1.00000
      4      -2.2868      1.00000
      5      -0.5619      1.00000
      6       0.2784      1.00000
      7       2.4968      1.00211
      8       2.8829     -0.03165
      9       5.3708     -0.00000
     10       5.8613     -0.00000
     11       6.9944     -0.00000
     12       8.1086     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5599      1.00000
      3      -2.3766      1.00000
      4      -2.2867      1.00000
      5      -0.5619      1.00000
      6       0.2784      1.00000
      7       2.4968      1.00211
      8       2.8829     -0.03165
      9       5.3708     -0.00000
     10       5.8613     -0.00000
     11       6.9944     -0.00000
     12       8.1086     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
      2      -3.5599      1.00000
      3      -2.3766      1.00000
      4      -2.2868      1.00000
      5      -0.5619      1.00000
      6       0.2784      1.00000
      7       2.4968      1.00211
      8       2.8829     -0.03165
      9       5.3708     -0.00000
     10       5.8613     -0.00000
     11       6.9944     -0.00000
     12       8.1086     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3473      1.00000
      2      -7.0450      1.00000
      3      -4.9765      1.00000
      4      -2.1987      1.00000
      5       1.0337      1.00000
      6       4.3964     -0.00000
      7       5.1138     -0.00000
      8       5.6481     -0.00000
      9       6.3831     -0.00000
     10       6.5552     -0.00000
     11       7.1255     -0.00000
     12       8.0145     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3473      1.00000
      2      -7.0450      1.00000
      3      -4.9765      1.00000
      4      -2.1987      1.00000
      5       1.0337      1.00000
      6       4.3964     -0.00000
      7       5.1138     -0.00000
      8       5.6481     -0.00000
      9       6.3831     -0.00000
     10       6.5552     -0.00000
     11       7.1255     -0.00000
     12       8.0145     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3473      1.00000
      2      -7.0450      1.00000
      3      -4.9765      1.00000
      4      -2.1987      1.00000
      5       1.0337      1.00000
      6       4.3964     -0.00000
      7       5.1138     -0.00000
      8       5.6481     -0.00000
      9       6.3831     -0.00000
     10       6.5552     -0.00000
     11       7.1255     -0.00000
     12       8.0145     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
      4      -0.5156      1.00000
      5       1.5164      1.00000
      6       2.6395      0.61533
      7       3.2074     -0.00045
      8       4.2630     -0.00000
      9       4.8049     -0.00000
     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
      4      -0.5156      1.00000
      5       1.5164      1.00000
      6       2.6395      0.61532
      7       3.2074     -0.00045
      8       4.2630     -0.00000
      9       4.8049     -0.00000
     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
      4      -0.5156      1.00000
      5       1.5164      1.00000
      6       2.6395      0.61532
      7       3.2074     -0.00045
      8       4.2630     -0.00000
      9       4.8049     -0.00000
     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
      4      -0.5156      1.00000
      5       1.5164      1.00000
      6       2.6395      0.61533
      7       3.2074     -0.00045
      8       4.2630     -0.00000
      9       4.8049     -0.00000
     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
      4      -0.5156      1.00000
      5       1.5164      1.00000
      6       2.6395      0.61532
      7       3.2074     -0.00045
      8       4.2630     -0.00000
      9       4.8049     -0.00000
     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
      4      -0.5156      1.00000
      5       1.5164      1.00000
      6       2.6395      0.61533
      7       3.2074     -0.00045
      8       4.2630     -0.00000
      9       4.8049     -0.00000
     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
      5      -0.2696      1.00000
      6       1.6217      1.00000
      7       2.1382      1.00060
      8       3.5667     -0.00000
      9       4.4645     -0.00000
     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
      5      -0.2696      1.00000
      6       1.6217      1.00000
      7       2.1382      1.00060
      8       3.5667     -0.00000
      9       4.4645     -0.00000
     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
      5      -0.2696      1.00000
      6       1.6217      1.00000
      7       2.1382      1.00060
      8       3.5667     -0.00000
      9       4.4645     -0.00000
     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
      5      -0.2696      1.00000
      6       1.6217      1.00000
      7       2.1382      1.00060
      8       3.5667     -0.00000
      9       4.4645     -0.00000
     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
      5      -0.2696      1.00000
      6       1.6217      1.00000
      7       2.1382      1.00060
      8       3.5667     -0.00000
      9       4.4645     -0.00000
     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
      5      -0.2696      1.00000
      6       1.6217      1.00000
      7       2.1382      1.00060
      8       3.5667     -0.00000
      9       4.4645     -0.00000
     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6002      1.00000
      2      -3.3074      1.00000
      3      -1.2725      1.00000
      4       0.6831      1.00000
      5       0.7687      1.00000
      6       1.3363      1.00000
      7       2.1485      1.00075
      8       2.5831      0.82314
      9       4.0099     -0.00000
     10       4.7297     -0.00000
     11       4.9285     -0.00000
     12       6.8491     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6002      1.00000
      2      -3.3074      1.00000
      3      -1.2725      1.00000
      4       0.6831      1.00000
      5       0.7687      1.00000
      6       1.3363      1.00000
      7       2.1485      1.00075
      8       2.5831      0.82314
      9       4.0099     -0.00000
     10       4.7297     -0.00000
     11       4.9285     -0.00000
     12       6.8494     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6002      1.00000
      2      -3.3074      1.00000
      3      -1.2725      1.00000
      4       0.6831      1.00000
      5       0.7687      1.00000
      6       1.3363      1.00000
      7       2.1485      1.00075
      8       2.5831      0.82314
      9       4.0099     -0.00000
     10       4.7297     -0.00000
     11       4.9285     -0.00000
     12       6.8497     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0649      1.00000
      3      -0.8958      1.00000
      4      -0.8511      1.00000
      5       0.5781      1.00000
      6       0.7586      1.00000
      7       1.6372      1.00000
      8       1.8511      1.00000
      9       3.9906     -0.00000
     10       4.3077     -0.00000
     11       4.6998     -0.00000
     12       6.7617     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0649      1.00000
      3      -0.8958      1.00000
      4      -0.8511      1.00000
      5       0.5781      1.00000
      6       0.7586      1.00000
      7       1.6372      1.00000
      8       1.8511      1.00000
      9       3.9906     -0.00000
     10       4.3077     -0.00000
     11       4.6998     -0.00000
     12       6.7617     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0649      1.00000
      3      -0.8958      1.00000
      4      -0.8511      1.00000
      5       0.5781      1.00000
      6       0.7586      1.00000
      7       1.6372      1.00000
      8       1.8511      1.00000
      9       3.9906     -0.00000
     10       4.3077     -0.00000
     11       4.6998     -0.00000
     12       6.7617     -0.00000
 Fermi energy:         2.6670205360

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3285      1.00000
      2     -10.0302      1.00000
      3      -7.9821      1.00000
      4      -5.2291      1.00000
      5      -1.8999      1.00000
      6       2.0463      1.00005
      7       4.5154     -0.00000
      8       6.5195     -0.00000
      9       6.7074     -0.00000
     10      10.8437      0.00000
     11      10.8461      0.00000
     12      15.5851      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7818      1.00000
      3      -7.7319      1.00000
      4      -4.9741      1.00000
      5      -1.6497      1.00000
      6       2.2923      1.01185
      7       4.7265     -0.00000
      8       6.7258     -0.00000
      9       6.9082     -0.00000
     10      10.9772      0.00000
     11      11.0259      0.00000
     12      12.3559      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7818      1.00000
      3      -7.7319      1.00000
      4      -4.9741      1.00000
      5      -1.6497      1.00000
      6       2.2923      1.01185
      7       4.7265     -0.00000
      8       6.7258     -0.00000
      9       6.9082     -0.00000
     10      10.9772      0.00000
     11      11.0259      0.00000
     12      12.3559      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0805      1.00000
      2      -9.7818      1.00000
      3      -7.7319      1.00000
      4      -4.9741      1.00000
      5      -1.6497      1.00000
      6       2.2923      1.01185
      7       4.7265     -0.00000
      8       6.7258     -0.00000
      9       6.9082     -0.00000
     10      10.9772      0.00000
     11      11.0259      0.00000
     12      12.3559      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3360      1.00000
      2      -9.0363      1.00000
      3      -6.9808      1.00000
      4      -4.2116      1.00000
      5      -0.9035      1.00000
      6       2.9956     -0.02100
      7       5.3411     -0.00000
      8       7.2783     -0.00000
      9       7.4500     -0.00000
     10       8.6166      0.00000
     11       9.4564      0.00000
     12      11.1719      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3360      1.00000
      2      -9.0363      1.00000
      3      -6.9808      1.00000
      4      -4.2116      1.00000
      5      -0.9035      1.00000
      6       2.9956     -0.02100
      7       5.3411     -0.00000
      8       7.2783     -0.00000
      9       7.4500     -0.00000
     10       8.6166      0.00000
     11       9.4564      0.00000
     12      11.1719      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3360      1.00000
      2      -9.0363      1.00000
      3      -6.9808      1.00000
      4      -4.2116      1.00000
      5      -0.9035      1.00000
      6       2.9956     -0.02100
      7       5.3411     -0.00000
      8       7.2783     -0.00000
      9       7.4500     -0.00000
     10       8.6166      0.00000
     11       9.4564      0.00000
     12      11.1719      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0934      1.00000
      2      -7.7919      1.00000
      3      -5.7274      1.00000
      4      -2.9489      1.00000
      5       0.3162      1.00000
      6       3.8592     -0.00000
      7       4.8000     -0.00000
      8       5.8418     -0.00000
      9       6.4631     -0.00000
     10       7.6459     -0.00000
     11       8.3850      0.00000
     12       8.6563      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0934      1.00000
      2      -7.7919      1.00000
      3      -5.7274      1.00000
      4      -2.9489      1.00000
      5       0.3162      1.00000
      6       3.8592     -0.00000
      7       4.8000     -0.00000
      8       5.8418     -0.00000
      9       6.4631     -0.00000
     10       7.6459     -0.00000
     11       8.3850      0.00000
     12       8.6563      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0934      1.00000
      2      -7.7919      1.00000
      3      -5.7274      1.00000
      4      -2.9489      1.00000
      5       0.3162      1.00000
      6       3.8592     -0.00000
      7       4.8000     -0.00000
      8       5.8418     -0.00000
      9       6.4631     -0.00000
     10       7.6459     -0.00000
     11       8.3850      0.00000
     12       8.6563      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3483      1.00000
      2      -6.0452      1.00000
      3      -3.9726      1.00000
      4      -1.2394      1.00000
      5       0.8079      1.00000
      6       1.9877      1.00001
      7       2.5404      0.93472
      8       4.2837     -0.00000
      9       5.7697     -0.00000
     10       6.8344     -0.00000
     11       7.8937     -0.00000
     12       9.4680      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3483      1.00000
      2      -6.0452      1.00000
      3      -3.9726      1.00000
      4      -1.2394      1.00000
      5       0.8079      1.00000
      6       1.9877      1.00001
      7       2.5404      0.93472
      8       4.2837     -0.00000
      9       5.7697     -0.00000
     10       6.8344     -0.00000
     11       7.8937     -0.00000
     12       9.5451      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3483      1.00000
      2      -6.0452      1.00000
      3      -3.9726      1.00000
      4      -1.2394      1.00000
      5       0.8079      1.00000
      6       1.9877      1.00001
      7       2.5404      0.93472
      8       4.2837     -0.00000
      9       5.7697     -0.00000
     10       6.8344     -0.00000
     11       7.8937     -0.00000
     12       9.4781      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0947      1.00000
      2      -3.8006      1.00000
      3      -2.3497      1.00000
      4      -1.8281      1.00000
      5      -0.9966      1.00000
      6       0.9275      1.00000
      7       1.5188      1.00000
      8       3.8773     -0.00000
      9       4.2851     -0.00000
     10       6.7609     -0.00000
     11       7.6738     -0.00000
     12       9.8310      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0947      1.00000
      2      -3.8006      1.00000
      3      -2.3497      1.00000
      4      -1.8281      1.00000
      5      -0.9966      1.00000
      6       0.9275      1.00000
      7       1.5188      1.00000
      8       3.8773     -0.00000
      9       4.2851     -0.00000
     10       6.7609     -0.00000
     11       7.6738     -0.00000
     12       9.8310      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0947      1.00000
      2      -3.8006      1.00000
      3      -2.3497      1.00000
      4      -1.8281      1.00000
      5      -0.9966      1.00000
      6       0.9275      1.00000
      7       1.5188      1.00000
      8       3.8773     -0.00000
      9       4.2851     -0.00000
     10       6.7609     -0.00000
     11       7.6738     -0.00000
     12       9.8310      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2849      1.00000
      3      -7.2312      1.00000
      4      -4.4654      1.00000
      5      -1.1514      1.00000
      6       2.7673      0.12784
      7       5.1416     -0.00000
      8       7.1276     -0.00000
      9       7.2914     -0.00000
     10      10.4544      0.00000
     11      10.4741      0.00000
     12      11.1777      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2849      1.00000
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     10      10.4544      0.00000
     11      10.4741      0.00000
     12      11.1767      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5842      1.00000
      2      -9.2849      1.00000
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     10      10.4544      0.00000
     11      10.4741      0.00000
     12      11.1812      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
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     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1381      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
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     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1387      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
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     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1386      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
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     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1381      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
      3      -6.2293      1.00000
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     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1381      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5909      1.00000
      2      -8.2901      1.00000
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     10       7.9454     -0.00000
     11       8.2575      0.00000
     12       9.1383      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
      2      -6.7949      1.00000
      3      -4.7249      1.00000
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     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
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     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
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     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
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     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
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     10       7.2181     -0.00000
     11       7.8603     -0.00000
     12       8.4624      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0976      1.00000
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     10       7.2181     -0.00000
     11       7.8603     -0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2841      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
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     10       6.6624     -0.00000
     11       7.3494     -0.00000
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
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     10       6.6624     -0.00000
     11       7.3494     -0.00000
     12       8.2841      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
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     10       6.6624     -0.00000
     11       7.3494     -0.00000
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
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     10       6.6624     -0.00000
     11       7.3494     -0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0986      1.00000
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     10       6.6624     -0.00000
     11       7.3494     -0.00000
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 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
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     10       5.8613     -0.00000
     11       6.9944     -0.00000
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 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6265      1.00000
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     11       6.9944     -0.00000
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 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
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     10       5.8613     -0.00000
     11       6.9944     -0.00000
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 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3473      1.00000
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     10       6.5552     -0.00000
     11       7.1255     -0.00000
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3473      1.00000
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     10       6.5552     -0.00000
     11       7.1255     -0.00000
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 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3473      1.00000
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     11       7.1255     -0.00000
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 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
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     10       5.5727     -0.00000
     11       6.6296     -0.00000
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 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
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     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
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      3      -3.2279      1.00000
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     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
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     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
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     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6010      1.00000
      2      -5.2987      1.00000
      3      -3.2279      1.00000
      4      -0.5156      1.00000
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      8       4.2630     -0.00000
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     10       5.5727     -0.00000
     11       6.6296     -0.00000
     12       7.3673     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
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      8       3.5667     -0.00000
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     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
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      8       3.5667     -0.00000
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     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
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      6       1.6217      1.00000
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      8       3.5667     -0.00000
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     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
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      8       3.5667     -0.00000
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     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
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      6       1.6217      1.00000
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      8       3.5667     -0.00000
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     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3481      1.00000
      2      -3.0593      1.00000
      3      -1.6124      1.00000
      4      -1.1078      1.00000
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      8       3.5667     -0.00000
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     10       5.0846     -0.00000
     11       5.4853     -0.00000
     12       7.1006     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6002      1.00000
      2      -3.3074      1.00000
      3      -1.2725      1.00000
      4       0.6831      1.00000
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      8       2.5831      0.82314
      9       4.0099     -0.00000
     10       4.7297     -0.00000
     11       4.9285     -0.00000
     12       6.8491     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6002      1.00000
      2      -3.3074      1.00000
      3      -1.2725      1.00000
      4       0.6831      1.00000
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      6       1.3363      1.00000
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      9       4.0099     -0.00000
     10       4.7297     -0.00000
     11       4.9285     -0.00000
     12       6.8490     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6002      1.00000
      2      -3.3074      1.00000
      3      -1.2725      1.00000
      4       0.6831      1.00000
      5       0.7687      1.00000
      6       1.3363      1.00000
      7       2.1485      1.00075
      8       2.5831      0.82313
      9       4.0099     -0.00000
     10       4.7297     -0.00000
     11       4.9285     -0.00000
     12       6.8489     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0649      1.00000
      3      -0.8958      1.00000
      4      -0.8511      1.00000
      5       0.5781      1.00000
      6       0.7586      1.00000
      7       1.6372      1.00000
      8       1.8511      1.00000
      9       3.9906     -0.00000
     10       4.3077     -0.00000
     11       4.6998     -0.00000
     12       6.7617     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0649      1.00000
      3      -0.8958      1.00000
      4      -0.8511      1.00000
      5       0.5781      1.00000
      6       0.7586      1.00000
      7       1.6372      1.00000
      8       1.8511      1.00000
      9       3.9906     -0.00000
     10       4.3077     -0.00000
     11       4.6998     -0.00000
     12       6.7617     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1445      1.00000
      2      -2.0649      1.00000
      3      -0.8958      1.00000
      4      -0.8511      1.00000
      5       0.5781      1.00000
      6       0.7586      1.00000
      7       1.6372      1.00000
      8       1.8511      1.00000
      9       3.9906     -0.00000
     10       4.3077     -0.00000
     11       4.6998     -0.00000
     12       6.7617     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.083  13.799  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.799  23.550  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799   0.000  -0.002   0.000   0.000  -0.006  -0.000
 13.799  23.550   0.000  -0.003   0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.900 -62.959   0.000  -0.315   0.000  -0.000   0.013  -0.000
-62.959  33.620  -0.000   0.158  -0.000   0.000  -0.005   0.000
  0.000  -0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.315   0.158  -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      0.0008: real time      0.0008
    FORHF :  cpu time     98.7901: real time     99.1490
    FORNL :  cpu time      0.0462: real time      0.0463
    FORCOR:  cpu time      1.1385: real time      1.1410
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      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
 -----------------------------------------------------------------------------------------------
   0.890E-06 0.832E-06 0.155E+03   0.421E-13 0.244E-13 -.154E+03   -.113E-05 -.936E-06 -.950E+00
   0.543E-06 -.150E-05 0.508E+02   -.129E-12 -.710E-13 -.513E+02   -.446E-06 0.154E-05 0.524E+00
   -.645E-05 -.915E-06 -.511E+02   0.133E-12 0.728E-13 0.516E+02   0.759E-05 0.823E-06 -.463E+00
   -.426E-05 0.140E-05 -.155E+03   -.419E-13 -.269E-13 0.154E+03   0.448E-05 -.129E-05 0.886E+00
 -----------------------------------------------------------------------------------------------
   -.110E-04 -.886E-06 0.349E-02   0.416E-14 -.674E-15 0.000E+00   0.105E-04 0.138E-06 -.281E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.040598
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.035044
      2.85746      1.64976      4.68627         0.000001     -0.000000      0.010161
      0.00000      0.00000      7.03198         0.000001      0.000001     -0.004608
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000572


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92940130 eV

  energy  without entropy=      -10.92820216  energy(sigma->0) =      -10.92900159
 
 d Force = 0.2089481E-04[-0.391E-04, 0.809E-04]  d Energy = 0.4279567E-04-0.219E-04
 d Force = 0.4927070E+00[ 0.492E+00, 0.493E+00]  d Ewald  = 0.4927071E+00-0.929E-07


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


    POTLOK:  cpu time      1.1443: real time      1.1469


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000043  1 .order   -0.000021   -0.000081    0.000039
  (g-gl).g = 0.171E-04      g.g   = 0.188E-04  gl.gl    = 0.926E-04
 g(Force)  = 0.188E-04   g(Stress)= 0.000E+00 ortho     = 0.170E-05
 gamma     =   0.18462
 trial     =   4.23501
 opt step  =   2.85447  (harmonic =   2.85447) maximal distance =0.00262710
 next E    =   -10.929386   (d E  =  -0.00003)


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


    WAVPRE:  cpu time      0.0032: real time      0.0468
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0296: real time      0.0297
    POTLOK:  cpu time      1.1425: real time      1.1451
    EDDIAG:  cpu time    134.9476: real time    135.4666
    CHARGE:  cpu time      0.0760: real time      0.0763
 writing wavefunctions
     LOOP+:  cpu time   1597.3438: real time   1603.5847


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


    POTLOK:  cpu time      0.3758: real time      0.3771
    SETDIJ:  cpu time      0.7677: real time      0.7690
    TRIAL :  cpu time    135.0549: real time    135.5484
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.2806: real time    136.8395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6813953E-04  (-0.9220929E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0024852 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.68067736
  -Hartree energ DENC   =      -503.18946146
  -exchange      EXHF   =        26.46072346
  -V(xc)+E(xc)   XCENC  =       -66.90320029
  PAW double counting   =     82826.22027586   -82745.45856339
  entropy T*S    EENTRO =        -0.00110100
  eigenvalues    EBANDS =       -34.64810212
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92933154 eV

  energy without entropy =      -10.92823054  energy(sigma->0) =      -10.92896454
  exchange ACFDT corr.  =        -0.00276865  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3770: real time      0.3782
    SETDIJ:  cpu time      0.7668: real time      0.7681
    TRIAL :  cpu time    135.0878: real time    135.5898
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0766: real time      0.0768
    --------------------------------------------
      LOOP:  cpu time    136.3103: real time    136.8152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4150568E-04  (-0.2003825E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024841 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.68067736
  -Hartree energ DENC   =      -503.21969641
  -exchange      EXHF   =        26.46107660
  -V(xc)+E(xc)   XCENC  =       -66.90307247
  PAW double counting   =     82828.40819326   -82747.64650684
  entropy T*S    EENTRO =        -0.00108713
  eigenvalues    EBANDS =       -34.61837671
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92937305 eV

  energy without entropy =      -10.92828591  energy(sigma->0) =      -10.92901067
  exchange ACFDT corr.  =        -0.00276076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3762: real time      0.3775
    SETDIJ:  cpu time      0.7674: real time      0.7687
    TRIAL :  cpu time    135.2825: real time    135.7854
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0764: real time      0.0767
    --------------------------------------------
      LOOP:  cpu time    136.5047: real time    137.0105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1344786E-04  (-0.2565479E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024828 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.68067736
  -Hartree energ DENC   =      -503.24645693
  -exchange      EXHF   =        26.46142132
  -V(xc)+E(xc)   XCENC  =       -66.90294689
  PAW double counting   =     82830.80868969   -82750.04700311
  entropy T*S    EENTRO =        -0.00107838
  eigenvalues    EBANDS =       -34.59211396
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92938649 eV

  energy without entropy =      -10.92830812  energy(sigma->0) =      -10.92902704
  exchange ACFDT corr.  =        -0.00275262  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3761: real time      0.3773
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    135.1597: real time    135.6646
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0763: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    136.3815: real time    136.8893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090916E-04  (-0.2808506E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0024814 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.68067736
  -Hartree energ DENC   =      -503.25645720
  -exchange      EXHF   =        26.46159931
  -V(xc)+E(xc)   XCENC  =       -66.90288203
  PAW double counting   =     82832.58320818   -82751.82150151
  entropy T*S    EENTRO =        -0.00107527
  eigenvalues    EBANDS =       -34.58239628
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92939740 eV

  energy without entropy =      -10.92832213  energy(sigma->0) =      -10.92903898
  exchange ACFDT corr.  =        -0.00274754  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3758: real time      0.3771
    SETDIJ:  cpu time      0.7656: real time      0.7670
    TRIAL :  cpu time    134.9124: real time    135.4151
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    134.7906: real time    135.2918
    CHARGE:  cpu time      0.0762: real time      0.0764
    --------------------------------------------
      LOOP:  cpu time    270.9230: real time    271.9298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552419E-05  (-0.7329860E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0024798 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.68067736
  -Hartree energ DENC   =      -503.25327823
  -exchange      EXHF   =        26.46152839
  -V(xc)+E(xc)   XCENC  =       -66.90287829
  PAW double counting   =     82833.91142201   -82753.14969990
  entropy T*S    EENTRO =        -0.00107589
  eigenvalues    EBANDS =       -34.58560827
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92939896 eV

  energy without entropy =      -10.92832306  energy(sigma->0) =      -10.92904032
  exchange ACFDT corr.  =        -0.00274562  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9666


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3646       2 -70.4126       3 -70.4160       4 -70.3871
 
 
 
 E-fermi :   2.6659     XC(G=0):  -4.7824     alpha+bet : -8.1680

 Fermi energy:         2.6658711750

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3278      1.00000
      2     -10.0320      1.00000
      3      -7.9807      1.00000
      4      -5.2277      1.00000
      5      -1.8989      1.00000
      6       2.0480      1.00005
      7       4.5163     -0.00000
      8       6.5191     -0.00000
      9       6.7094     -0.00000
     10      10.8446      0.00000
     11      10.8467      0.00000
     12      15.5873      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0797      1.00000
      2      -9.7836      1.00000
      3      -7.7304      1.00000
      4      -4.9727      1.00000
      5      -1.6487      1.00000
      6       2.2939      1.01210
      7       4.7274     -0.00000
      8       6.7254     -0.00000
      9       6.9102     -0.00000
     10      10.9780      0.00000
     11      11.0266      0.00000
     12      12.3567      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0797      1.00000
      2      -9.7836      1.00000
      3      -7.7304      1.00000
      4      -4.9727      1.00000
      5      -1.6487      1.00000
      6       2.2939      1.01210
      7       4.7274     -0.00000
      8       6.7254     -0.00000
      9       6.9102     -0.00000
     10      10.9780      0.00000
     11      11.0266      0.00000
     12      12.3567      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0797      1.00000
      2      -9.7836      1.00000
      3      -7.7304      1.00000
      4      -4.9727      1.00000
      5      -1.6487      1.00000
      6       2.2939      1.01210
      7       4.7274     -0.00000
      8       6.7254     -0.00000
      9       6.9102     -0.00000
     10      10.9780      0.00000
     11      11.0266      0.00000
     12      12.3567      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3352      1.00000
      2      -9.0380      1.00000
      3      -6.9793      1.00000
      4      -4.2102      1.00000
      5      -0.9025      1.00000
      6       2.9971     -0.02067
      7       5.3419     -0.00000
      8       7.2783     -0.00000
      9       7.4513     -0.00000
     10       8.6178      0.00000
     11       9.4547      0.00000
     12      11.1733      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3352      1.00000
      2      -9.0380      1.00000
      3      -6.9793      1.00000
      4      -4.2102      1.00000
      5      -0.9025      1.00000
      6       2.9971     -0.02067
      7       5.3419     -0.00000
      8       7.2783     -0.00000
      9       7.4513     -0.00000
     10       8.6178      0.00000
     11       9.4547      0.00000
     12      11.1733      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3352      1.00000
      2      -9.0380      1.00000
      3      -6.9793      1.00000
      4      -4.2102      1.00000
      5      -0.9025      1.00000
      6       2.9971     -0.02067
      7       5.3419     -0.00000
      8       7.2783     -0.00000
      9       7.4513     -0.00000
     10       8.6178      0.00000
     11       9.4547      0.00000
     12      11.1733      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0926      1.00000
      2      -7.7937      1.00000
      3      -5.7260      1.00000
      4      -2.9475      1.00000
      5       0.3171      1.00000
      6       3.8604     -0.00000
      7       4.8006     -0.00000
      8       5.8402     -0.00000
      9       6.4641     -0.00000
     10       7.6472     -0.00000
     11       8.3849      0.00000
     12       8.6580      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0926      1.00000
      2      -7.7937      1.00000
      3      -5.7260      1.00000
      4      -2.9475      1.00000
      5       0.3171      1.00000
      6       3.8604     -0.00000
      7       4.8006     -0.00000
      8       5.8402     -0.00000
      9       6.4641     -0.00000
     10       7.6472     -0.00000
     11       8.3849      0.00000
     12       8.6580      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0926      1.00000
      2      -7.7937      1.00000
      3      -5.7260      1.00000
      4      -2.9475      1.00000
      5       0.3171      1.00000
      6       3.8604     -0.00000
      7       4.8006     -0.00000
      8       5.8402     -0.00000
      9       6.4641     -0.00000
     10       7.6472     -0.00000
     11       8.3849      0.00000
     12       8.6580      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3475      1.00000
      2      -6.0470      1.00000
      3      -3.9712      1.00000
      4      -1.2381      1.00000
      5       0.8086      1.00000
      6       1.9875      1.00001
      7       2.5395      0.93674
      8       4.2853     -0.00000
      9       5.7709     -0.00000
     10       6.8358     -0.00000
     11       7.8946     -0.00000
     12       9.5273      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3475      1.00000
      2      -6.0470      1.00000
      3      -3.9712      1.00000
      4      -1.2381      1.00000
      5       0.8086      1.00000
      6       1.9875      1.00001
      7       2.5395      0.93674
      8       4.2853     -0.00000
      9       5.7709     -0.00000
     10       6.8358     -0.00000
     11       7.8946     -0.00000
     12       9.5914      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3475      1.00000
      2      -6.0470      1.00000
      3      -3.9712      1.00000
      4      -1.2381      1.00000
      5       0.8086      1.00000
      6       1.9875      1.00001
      7       2.5395      0.93674
      8       4.2853     -0.00000
      9       5.7709     -0.00000
     10       6.8358     -0.00000
     11       7.8946     -0.00000
     12       9.7940      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0940      1.00000
      2      -3.8025      1.00000
      3      -2.3489      1.00000
      4      -1.8272      1.00000
      5      -0.9981      1.00000
      6       0.9289      1.00000
      7       1.5202      1.00000
      8       3.8787     -0.00000
      9       4.2859     -0.00000
     10       6.7618     -0.00000
     11       7.6751     -0.00000
     12       9.8318      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0940      1.00000
      2      -3.8025      1.00000
      3      -2.3489      1.00000
      4      -1.8272      1.00000
      5      -0.9981      1.00000
      6       0.9289      1.00000
      7       1.5202      1.00000
      8       3.8787     -0.00000
      9       4.2859     -0.00000
     10       6.7618     -0.00000
     11       7.6751     -0.00000
     12       9.8318      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0940      1.00000
      2      -3.8025      1.00000
      3      -2.3489      1.00000
      4      -1.8272      1.00000
      5      -0.9981      1.00000
      6       0.9289      1.00000
      7       1.5202      1.00000
      8       3.8787     -0.00000
      9       4.2859     -0.00000
     10       6.7618     -0.00000
     11       7.6751     -0.00000
     12       9.8318      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5834      1.00000
      2      -9.2866      1.00000
      3      -7.2298      1.00000
      4      -4.4640      1.00000
      5      -1.1504      1.00000
      6       2.7689      0.12391
      7       5.1425     -0.00000
      8       7.1273     -0.00000
      9       7.2932     -0.00000
     10      10.4556      0.00000
     11      10.4748      0.00000
     12      11.1758      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5834      1.00000
      2      -9.2866      1.00000
      3      -7.2298      1.00000
      4      -4.4640      1.00000
      5      -1.1504      1.00000
      6       2.7689      0.12391
      7       5.1425     -0.00000
      8       7.1273     -0.00000
      9       7.2932     -0.00000
     10      10.4556      0.00000
     11      10.4748      0.00000
     12      11.2405      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5834      1.00000
      2      -9.2866      1.00000
      3      -7.2298      1.00000
      4      -4.4640      1.00000
      5      -1.1504      1.00000
      6       2.7689      0.12391
      7       5.1425     -0.00000
      8       7.1273     -0.00000
      9       7.2932     -0.00000
     10      10.4556      0.00000
     11      10.4748      0.00000
     12      11.1807      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1401      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1399      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1401      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1401      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
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      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1401      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
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      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1401      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
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      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
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      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
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      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
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      5       1.2219      1.00000
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      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
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      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2851      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
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      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2851      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
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      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2851      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
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      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2851      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2851      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2851      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5589      1.00000
      3      -2.3786      1.00000
      4      -2.2887      1.00000
      5      -0.5606      1.00000
      6       0.2800      1.00000
      7       2.4978      1.00071
      8       2.8845     -0.03195
      9       5.3714     -0.00000
     10       5.8624     -0.00000
     11       6.9951     -0.00000
     12       8.1073     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5589      1.00000
      3      -2.3786      1.00000
      4      -2.2887      1.00000
      5      -0.5606      1.00000
      6       0.2800      1.00000
      7       2.4978      1.00071
      8       2.8845     -0.03195
      9       5.3714     -0.00000
     10       5.8624     -0.00000
     11       6.9951     -0.00000
     12       8.1073     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5589      1.00000
      3      -2.3786      1.00000
      4      -2.2887      1.00000
      5      -0.5606      1.00000
      6       0.2800      1.00000
      7       2.4978      1.00071
      8       2.8845     -0.03195
      9       5.3714     -0.00000
     10       5.8624     -0.00000
     11       6.9951     -0.00000
     12       8.1073     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3465      1.00000
      2      -7.0468      1.00000
      3      -4.9751      1.00000
      4      -2.1974      1.00000
      5       1.0346      1.00000
      6       4.3975     -0.00000
      7       5.1141     -0.00000
      8       5.6487     -0.00000
      9       6.3813     -0.00000
     10       6.5539     -0.00000
     11       7.1266     -0.00000
     12       8.0158     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3465      1.00000
      2      -7.0468      1.00000
      3      -4.9751      1.00000
      4      -2.1974      1.00000
      5       1.0346      1.00000
      6       4.3975     -0.00000
      7       5.1141     -0.00000
      8       5.6487     -0.00000
      9       6.3813     -0.00000
     10       6.5539     -0.00000
     11       7.1266     -0.00000
     12       8.0158     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3465      1.00000
      2      -7.0468      1.00000
      3      -4.9751      1.00000
      4      -2.1974      1.00000
      5       1.0346      1.00000
      6       4.3975     -0.00000
      7       5.1141     -0.00000
      8       5.6487     -0.00000
      9       6.3813     -0.00000
     10       6.5539     -0.00000
     11       7.1266     -0.00000
     12       8.0158     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61652
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61652
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61651
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61652
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61652
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61651
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5994      1.00000
      2      -3.3094      1.00000
      3      -1.2711      1.00000
      4       0.6842      1.00000
      5       0.7692      1.00000
      6       1.3362      1.00000
      7       2.1466      1.00071
      8       2.5824      0.82631
      9       4.0111     -0.00000
     10       4.7303     -0.00000
     11       4.9303     -0.00000
     12       6.8500     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5994      1.00000
      2      -3.3094      1.00000
      3      -1.2711      1.00000
      4       0.6842      1.00000
      5       0.7692      1.00000
      6       1.3362      1.00000
      7       2.1466      1.00071
      8       2.5824      0.82631
      9       4.0111     -0.00000
     10       4.7303     -0.00000
     11       4.9303     -0.00000
     12       6.8503     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5994      1.00000
      2      -3.3094      1.00000
      3      -1.2711      1.00000
      4       0.6842      1.00000
      5       0.7692      1.00000
      6       1.3362      1.00000
      7       2.1466      1.00071
      8       2.5824      0.82631
      9       4.0111     -0.00000
     10       4.7303     -0.00000
     11       4.9303     -0.00000
     12       6.8507     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1440      1.00000
      2      -2.0639      1.00000
      3      -0.8978      1.00000
      4      -0.8531      1.00000
      5       0.5789      1.00000
      6       0.7594      1.00000
      7       1.6387      1.00000
      8       1.8497      1.00000
      9       3.9919     -0.00000
     10       4.3085     -0.00000
     11       4.7014     -0.00000
     12       6.7631     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1440      1.00000
      2      -2.0639      1.00000
      3      -0.8978      1.00000
      4      -0.8531      1.00000
      5       0.5789      1.00000
      6       0.7594      1.00000
      7       1.6387      1.00000
      8       1.8497      1.00000
      9       3.9919     -0.00000
     10       4.3085     -0.00000
     11       4.7014     -0.00000
     12       6.7631     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1440      1.00000
      2      -2.0639      1.00000
      3      -0.8978      1.00000
      4      -0.8531      1.00000
      5       0.5789      1.00000
      6       0.7594      1.00000
      7       1.6387      1.00000
      8       1.8497      1.00000
      9       3.9919     -0.00000
     10       4.3085     -0.00000
     11       4.7014     -0.00000
     12       6.7630     -0.00000
 Fermi energy:         2.6658711750

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3278      1.00000
      2     -10.0320      1.00000
      3      -7.9807      1.00000
      4      -5.2277      1.00000
      5      -1.8989      1.00000
      6       2.0480      1.00005
      7       4.5163     -0.00000
      8       6.5191     -0.00000
      9       6.7094     -0.00000
     10      10.8446      0.00000
     11      10.8467      0.00000
     12      15.5865      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0797      1.00000
      2      -9.7836      1.00000
      3      -7.7304      1.00000
      4      -4.9727      1.00000
      5      -1.6487      1.00000
      6       2.2939      1.01210
      7       4.7274     -0.00000
      8       6.7254     -0.00000
      9       6.9102     -0.00000
     10      10.9780      0.00000
     11      11.0266      0.00000
     12      12.3567      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0797      1.00000
      2      -9.7836      1.00000
      3      -7.7304      1.00000
      4      -4.9727      1.00000
      5      -1.6487      1.00000
      6       2.2939      1.01210
      7       4.7274     -0.00000
      8       6.7254     -0.00000
      9       6.9102     -0.00000
     10      10.9780      0.00000
     11      11.0266      0.00000
     12      12.3567      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0797      1.00000
      2      -9.7836      1.00000
      3      -7.7304      1.00000
      4      -4.9727      1.00000
      5      -1.6487      1.00000
      6       2.2939      1.01210
      7       4.7274     -0.00000
      8       6.7254     -0.00000
      9       6.9102     -0.00000
     10      10.9780      0.00000
     11      11.0266      0.00000
     12      12.3567      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3352      1.00000
      2      -9.0380      1.00000
      3      -6.9793      1.00000
      4      -4.2102      1.00000
      5      -0.9025      1.00000
      6       2.9971     -0.02067
      7       5.3419     -0.00000
      8       7.2783     -0.00000
      9       7.4513     -0.00000
     10       8.6178      0.00000
     11       9.4547      0.00000
     12      11.1733      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3352      1.00000
      2      -9.0380      1.00000
      3      -6.9793      1.00000
      4      -4.2102      1.00000
      5      -0.9025      1.00000
      6       2.9971     -0.02067
      7       5.3419     -0.00000
      8       7.2783     -0.00000
      9       7.4513     -0.00000
     10       8.6178      0.00000
     11       9.4547      0.00000
     12      11.1733      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3352      1.00000
      2      -9.0380      1.00000
      3      -6.9793      1.00000
      4      -4.2102      1.00000
      5      -0.9025      1.00000
      6       2.9971     -0.02067
      7       5.3419     -0.00000
      8       7.2783     -0.00000
      9       7.4513     -0.00000
     10       8.6178      0.00000
     11       9.4547      0.00000
     12      11.1733      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0926      1.00000
      2      -7.7937      1.00000
      3      -5.7260      1.00000
      4      -2.9475      1.00000
      5       0.3171      1.00000
      6       3.8604     -0.00000
      7       4.8006     -0.00000
      8       5.8402     -0.00000
      9       6.4641     -0.00000
     10       7.6472     -0.00000
     11       8.3849      0.00000
     12       8.6580      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0926      1.00000
      2      -7.7937      1.00000
      3      -5.7260      1.00000
      4      -2.9475      1.00000
      5       0.3171      1.00000
      6       3.8604     -0.00000
      7       4.8006     -0.00000
      8       5.8402     -0.00000
      9       6.4641     -0.00000
     10       7.6472     -0.00000
     11       8.3849      0.00000
     12       8.6580      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0926      1.00000
      2      -7.7937      1.00000
      3      -5.7260      1.00000
      4      -2.9475      1.00000
      5       0.3171      1.00000
      6       3.8604     -0.00000
      7       4.8006     -0.00000
      8       5.8402     -0.00000
      9       6.4641     -0.00000
     10       7.6472     -0.00000
     11       8.3849      0.00000
     12       8.6580      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3475      1.00000
      2      -6.0470      1.00000
      3      -3.9712      1.00000
      4      -1.2381      1.00000
      5       0.8086      1.00000
      6       1.9875      1.00001
      7       2.5395      0.93674
      8       4.2853     -0.00000
      9       5.7709     -0.00000
     10       6.8358     -0.00000
     11       7.8946     -0.00000
     12       9.4667      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3475      1.00000
      2      -6.0470      1.00000
      3      -3.9712      1.00000
      4      -1.2381      1.00000
      5       0.8086      1.00000
      6       1.9875      1.00001
      7       2.5395      0.93674
      8       4.2853     -0.00000
      9       5.7709     -0.00000
     10       6.8358     -0.00000
     11       7.8946     -0.00000
     12       9.5264      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3475      1.00000
      2      -6.0470      1.00000
      3      -3.9712      1.00000
      4      -1.2381      1.00000
      5       0.8086      1.00000
      6       1.9875      1.00001
      7       2.5395      0.93674
      8       4.2853     -0.00000
      9       5.7709     -0.00000
     10       6.8358     -0.00000
     11       7.8946     -0.00000
     12       9.4743      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0940      1.00000
      2      -3.8025      1.00000
      3      -2.3489      1.00000
      4      -1.8272      1.00000
      5      -0.9981      1.00000
      6       0.9289      1.00000
      7       1.5202      1.00000
      8       3.8787     -0.00000
      9       4.2859     -0.00000
     10       6.7618     -0.00000
     11       7.6751     -0.00000
     12       9.8318      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0940      1.00000
      2      -3.8025      1.00000
      3      -2.3489      1.00000
      4      -1.8272      1.00000
      5      -0.9981      1.00000
      6       0.9289      1.00000
      7       1.5202      1.00000
      8       3.8787     -0.00000
      9       4.2859     -0.00000
     10       6.7618     -0.00000
     11       7.6751     -0.00000
     12       9.8318      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0940      1.00000
      2      -3.8025      1.00000
      3      -2.3489      1.00000
      4      -1.8272      1.00000
      5      -0.9981      1.00000
      6       0.9289      1.00000
      7       1.5202      1.00000
      8       3.8787     -0.00000
      9       4.2859     -0.00000
     10       6.7618     -0.00000
     11       7.6751     -0.00000
     12       9.8318      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5834      1.00000
      2      -9.2866      1.00000
      3      -7.2298      1.00000
      4      -4.4640      1.00000
      5      -1.1504      1.00000
      6       2.7689      0.12391
      7       5.1425     -0.00000
      8       7.1273     -0.00000
      9       7.2932     -0.00000
     10      10.4556      0.00000
     11      10.4748      0.00000
     12      11.1767      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5834      1.00000
      2      -9.2866      1.00000
      3      -7.2298      1.00000
      4      -4.4640      1.00000
      5      -1.1504      1.00000
      6       2.7689      0.12391
      7       5.1425     -0.00000
      8       7.1273     -0.00000
      9       7.2932     -0.00000
     10      10.4556      0.00000
     11      10.4748      0.00000
     12      11.1759      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5834      1.00000
      2      -9.2866      1.00000
      3      -7.2298      1.00000
      4      -4.4640      1.00000
      5      -1.1504      1.00000
      6       2.7689      0.12391
      7       5.1425     -0.00000
      8       7.1273     -0.00000
      9       7.2932     -0.00000
     10      10.4556      0.00000
     11      10.4748      0.00000
     12      11.1800      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1389      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1394      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1394      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1389      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1389      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5901      1.00000
      2      -8.2919      1.00000
      3      -6.2278      1.00000
      4      -3.4512      1.00000
      5      -0.1637      1.00000
      6       3.6460     -0.00000
      7       5.8526     -0.00000
      8       6.7115     -0.00000
      9       7.7202     -0.00000
     10       7.9453     -0.00000
     11       8.2586      0.00000
     12       9.1391      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0968      1.00000
      2      -6.7968      1.00000
      3      -4.7234      1.00000
      4      -1.9513      1.00000
      5       1.2219      1.00000
      6       2.8987     -0.03469
      7       4.1397     -0.00000
      8       5.1944     -0.00000
      9       6.0615     -0.00000
     10       7.2188     -0.00000
     11       7.8611     -0.00000
     12       8.4630      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2850      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2850      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2850      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2850      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2851      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0978      1.00000
      2      -4.7992      1.00000
      3      -2.7321      1.00000
      4      -0.7184      1.00000
      5      -0.0477      1.00000
      6       1.0077      1.00000
      7       2.8409     -0.00590
      8       3.4014     -0.00000
      9       5.3930     -0.00000
     10       6.6634     -0.00000
     11       7.3499     -0.00000
     12       8.2850      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5589      1.00000
      3      -2.3786      1.00000
      4      -2.2887      1.00000
      5      -0.5606      1.00000
      6       0.2800      1.00000
      7       2.4978      1.00071
      8       2.8845     -0.03195
      9       5.3714     -0.00000
     10       5.8624     -0.00000
     11       6.9951     -0.00000
     12       8.1073     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5589      1.00000
      3      -2.3786      1.00000
      4      -2.2887      1.00000
      5      -0.5606      1.00000
      6       0.2800      1.00000
      7       2.4978      1.00071
      8       2.8845     -0.03195
      9       5.3714     -0.00000
     10       5.8624     -0.00000
     11       6.9951     -0.00000
     12       8.1073     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6260      1.00000
      2      -3.5589      1.00000
      3      -2.3786      1.00000
      4      -2.2887      1.00000
      5      -0.5606      1.00000
      6       0.2800      1.00000
      7       2.4978      1.00071
      8       2.8845     -0.03195
      9       5.3714     -0.00000
     10       5.8624     -0.00000
     11       6.9951     -0.00000
     12       8.1073     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3465      1.00000
      2      -7.0468      1.00000
      3      -4.9751      1.00000
      4      -2.1974      1.00000
      5       1.0346      1.00000
      6       4.3975     -0.00000
      7       5.1141     -0.00000
      8       5.6487     -0.00000
      9       6.3813     -0.00000
     10       6.5539     -0.00000
     11       7.1266     -0.00000
     12       8.0158     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3465      1.00000
      2      -7.0468      1.00000
      3      -4.9751      1.00000
      4      -2.1974      1.00000
      5       1.0346      1.00000
      6       4.3975     -0.00000
      7       5.1141     -0.00000
      8       5.6487     -0.00000
      9       6.3813     -0.00000
     10       6.5539     -0.00000
     11       7.1266     -0.00000
     12       8.0158     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3465      1.00000
      2      -7.0468      1.00000
      3      -4.9751      1.00000
      4      -2.1974      1.00000
      5       1.0346      1.00000
      6       4.3975     -0.00000
      7       5.1141     -0.00000
      8       5.6487     -0.00000
      9       6.3813     -0.00000
     10       6.5539     -0.00000
     11       7.1266     -0.00000
     12       8.0158     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61651
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61652
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61651
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61651
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61652
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6002      1.00000
      2      -5.3006      1.00000
      3      -3.2264      1.00000
      4      -0.5143      1.00000
      5       1.5170      1.00000
      6       2.6394      0.61652
      7       3.2063     -0.00046
      8       4.2637     -0.00000
      9       4.8058     -0.00000
     10       5.5716     -0.00000
     11       6.6306     -0.00000
     12       7.3687     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3473      1.00000
      2      -3.0613      1.00000
      3      -1.6117      1.00000
      4      -1.1069      1.00000
      5      -0.2711      1.00000
      6       1.6231      1.00000
      7       2.1393      1.00061
      8       3.5675     -0.00000
      9       4.4648     -0.00000
     10       5.0855     -0.00000
     11       5.4844     -0.00000
     12       7.1020     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5994      1.00000
      2      -3.3094      1.00000
      3      -1.2711      1.00000
      4       0.6842      1.00000
      5       0.7692      1.00000
      6       1.3362      1.00000
      7       2.1466      1.00071
      8       2.5824      0.82631
      9       4.0111     -0.00000
     10       4.7303     -0.00000
     11       4.9303     -0.00000
     12       6.8501     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5994      1.00000
      2      -3.3094      1.00000
      3      -1.2711      1.00000
      4       0.6842      1.00000
      5       0.7692      1.00000
      6       1.3362      1.00000
      7       2.1466      1.00071
      8       2.5824      0.82631
      9       4.0111     -0.00000
     10       4.7303     -0.00000
     11       4.9303     -0.00000
     12       6.8500     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5994      1.00000
      2      -3.3094      1.00000
      3      -1.2711      1.00000
      4       0.6842      1.00000
      5       0.7692      1.00000
      6       1.3362      1.00000
      7       2.1466      1.00071
      8       2.5824      0.82631
      9       4.0111     -0.00000
     10       4.7303     -0.00000
     11       4.9303     -0.00000
     12       6.8499     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1440      1.00000
      2      -2.0639      1.00000
      3      -0.8978      1.00000
      4      -0.8531      1.00000
      5       0.5789      1.00000
      6       0.7594      1.00000
      7       1.6387      1.00000
      8       1.8497      1.00000
      9       3.9919     -0.00000
     10       4.3085     -0.00000
     11       4.7014     -0.00000
     12       6.7631     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1440      1.00000
      2      -2.0639      1.00000
      3      -0.8978      1.00000
      4      -0.8531      1.00000
      5       0.5789      1.00000
      6       0.7594      1.00000
      7       1.6387      1.00000
      8       1.8497      1.00000
      9       3.9919     -0.00000
     10       4.3085     -0.00000
     11       4.7014     -0.00000
     12       6.7631     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1440      1.00000
      2      -2.0639      1.00000
      3      -0.8978      1.00000
      4      -0.8531      1.00000
      5       0.5789      1.00000
      6       0.7594      1.00000
      7       1.6387      1.00000
      8       1.8497      1.00000
      9       3.9919     -0.00000
     10       4.3085     -0.00000
     11       4.7014     -0.00000
     12       6.7631     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.083  13.799  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.799  23.550  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.799  23.550   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.901 -62.959  -0.000  -0.315  -0.000   0.000   0.013   0.000
-62.959  33.620   0.000   0.158   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.315   0.158   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      0.0008: real time      0.0008
    FORHF :  cpu time     98.6776: real time     99.0348
    FORNL :  cpu time      0.0454: real time      0.0455
    FORCOR:  cpu time      1.1403: real time      1.1428
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.999E-06 0.140E-06 0.155E+03   0.419E-13 0.243E-13 -.154E+03   0.126E-05 -.227E-06 -.950E+00
   -.102E-05 0.609E-06 0.508E+02   -.129E-12 -.780E-13 -.513E+02   0.999E-06 -.700E-06 0.528E+00
   -.395E-05 0.275E-07 -.511E+02   0.134E-12 0.832E-13 0.515E+02   0.474E-05 0.132E-07 -.480E+00
   -.830E-06 0.553E-06 -.155E+03   -.427E-13 -.302E-13 0.154E+03   0.653E-06 -.627E-06 0.904E+00
 -----------------------------------------------------------------------------------------------
   -.888E-05 0.415E-06 0.244E-02   0.416E-14 -.674E-15 0.000E+00   0.766E-05 -.154E-05 0.149E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.040367
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.035592
      2.85746      1.64976      4.68695         0.000000     -0.000000      0.000546
      0.00000      0.00000      7.03071         0.000000      0.000000      0.004229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.004177


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92939896 eV

  energy  without entropy=      -10.92832306  energy(sigma->0) =      -10.92904032
 
 d Force = 0.3878673E-05[-0.500E-05, 0.128E-04]  d Energy =-0.2342744E-05 0.622E-05
 d Force =-0.1605123E+00[-0.161E+00,-0.160E+00]  d Ewald  =-0.1605123E+00 0.319E-08


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


    POTLOK:  cpu time      1.1465: real time      1.1491


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    917.6347: real time    921.3622
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    52421. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       1477. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       3687. kBytes
   wavefun   :      10119. kBytes
   fock_wrk  :       2027. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    20800.621
                            User time (sec):    19262.025
                          System time (sec):     1538.597
                         Elapsed time (sec):    20882.037
  
                   Maximum memory used (kb):      269344.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       371922
                          Major page faults:            0
                 Voluntary context switches:          743
