 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:27:48
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.667  0.667  0.000-   2 2.86   2 2.86   2 2.86
   2  0.000  0.000  0.121-   1 2.86   1 2.86   3 2.86   3 2.86   1 2.86   3 2.86
   3  0.333  0.333  0.241-   4 2.86   2 2.86   2 2.86   4 2.86   4 2.86   2 2.86
   4  0.667  0.667  0.362-   3 2.86   5 2.86   5 2.86   3 2.86   3 2.86   5 2.86
   5  0.000  0.000  0.483-   4 2.86   4 2.86   4 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 :     136.7027

  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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

  position of ions in fractional coordinates (direct lattice)
     0.666666667  0.666666667  0.000000000
     0.000000000  0.000000000  0.120683576
     0.333333333  0.333333333  0.241367153
     0.666666667  0.666666667  0.362050729
     0.000000000  0.000000000  0.482734305

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    9    9    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.038884576 -0.022450020  0.000000000     0.111111111 -0.000000000  0.000000000
     0.000000000  0.044900041  0.000000000     0.000000000  0.111111111  0.000000000
     0.000000000  0.000000000  0.051726569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.044900041  0.044900041  0.051726569

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     41 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111 -0.000000  0.000000      2.000000
  0.111111  0.111111  0.000000      2.000000
  0.000000  0.111111  0.000000      2.000000
  0.222222 -0.000000  0.000000      2.000000
  0.222222  0.222222  0.000000      2.000000
  0.000000  0.222222  0.000000      2.000000
  0.333333 -0.000000  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.444444 -0.000000  0.000000      2.000000
  0.444444  0.444444  0.000000      2.000000
  0.000000  0.444444  0.000000      2.000000
  0.222222  0.111111  0.000000      2.000000
  0.111111  0.222222  0.000000      2.000000
 -0.111111  0.111111  0.000000      2.000000
  0.333333  0.111111  0.000000      2.000000
  0.222222  0.333333  0.000000      2.000000
 -0.111111  0.222222  0.000000      2.000000
  0.222222 -0.111111  0.000000      2.000000
 -0.111111 -0.333333  0.000000      2.000000
 -0.333333 -0.222222  0.000000      2.000000
  0.444444  0.111111  0.000000      2.000000
  0.333333  0.444444  0.000000      2.000000
 -0.111111  0.333333  0.000000      2.000000
  0.333333 -0.111111  0.000000      2.000000
 -0.111111 -0.444444  0.000000      2.000000
 -0.444444 -0.333333  0.000000      2.000000
 -0.444444  0.111111  0.000000      2.000000
  0.444444 -0.444444  0.000000      2.000000
 -0.111111  0.444444  0.000000      2.000000
  0.444444  0.222222  0.000000      2.000000
  0.222222  0.444444  0.000000      2.000000
 -0.222222  0.222222  0.000000      2.000000
 -0.444444  0.222222  0.000000      2.000000
  0.333333 -0.444444  0.000000      2.000000
 -0.222222  0.333333  0.000000      2.000000
  0.333333 -0.222222  0.000000      2.000000
 -0.222222  0.444444  0.000000      2.000000
  0.444444 -0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.038885 -0.022450  0.000000      2.000000
  0.038885  0.022450  0.000000      2.000000
  0.000000  0.044900  0.000000      2.000000
  0.077769 -0.044900  0.000000      2.000000
  0.077769  0.044900  0.000000      2.000000
  0.000000  0.089800  0.000000      2.000000
  0.116654 -0.067350  0.000000      2.000000
  0.116654  0.067350  0.000000      2.000000
  0.000000  0.134700  0.000000      2.000000
  0.155538 -0.089800  0.000000      2.000000
  0.155538  0.089800  0.000000      2.000000
  0.000000  0.179600  0.000000      2.000000
  0.077769  0.000000  0.000000      2.000000
  0.038885  0.067350  0.000000      2.000000
 -0.038885  0.067350  0.000000      2.000000
  0.116654 -0.022450  0.000000      2.000000
  0.077769  0.089800  0.000000      2.000000
 -0.038885  0.112250  0.000000      2.000000
  0.077769 -0.089800  0.000000      2.000000
 -0.038885 -0.112250  0.000000      2.000000
 -0.116654 -0.022450  0.000000      2.000000
  0.155538 -0.044900  0.000000      2.000000
  0.116654  0.112250  0.000000      2.000000
 -0.038885  0.157150  0.000000      2.000000
  0.116654 -0.112250  0.000000      2.000000
 -0.038885 -0.157150  0.000000      2.000000
 -0.155538 -0.044900  0.000000      2.000000
 -0.155538  0.134700  0.000000      2.000000
  0.155538 -0.269400  0.000000      2.000000
 -0.038885  0.202050  0.000000      2.000000
  0.155538  0.000000  0.000000      2.000000
  0.077769  0.134700  0.000000      2.000000
 -0.077769  0.134700  0.000000      2.000000
 -0.155538  0.179600  0.000000      2.000000
  0.116654 -0.246950  0.000000      2.000000
 -0.077769  0.179600  0.000000      2.000000
  0.116654 -0.157150  0.000000      2.000000
 -0.077769  0.224500  0.000000      2.000000
  0.155538 -0.224500  0.000000      2.000000
 -0.116654  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     81 k-points in 1st BZ
 the following     81 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01234568   1 t-inv F
  0.111111 -0.000000  0.000000    0.01234568   2 t-inv F
  0.111111  0.111111  0.000000    0.01234568   3 t-inv F
  0.000000  0.111111  0.000000    0.01234568   4 t-inv F
  0.222222 -0.000000  0.000000    0.01234568   5 t-inv F
  0.222222  0.222222  0.000000    0.01234568   6 t-inv F
  0.000000  0.222222  0.000000    0.01234568   7 t-inv F
  0.333333 -0.000000  0.000000    0.01234568   8 t-inv F
  0.333333  0.333333  0.000000    0.01234568   9 t-inv F
  0.000000  0.333333  0.000000    0.01234568  10 t-inv F
  0.444444 -0.000000  0.000000    0.01234568  11 t-inv F
  0.444444  0.444444  0.000000    0.01234568  12 t-inv F
  0.000000  0.444444  0.000000    0.01234568  13 t-inv F
  0.222222  0.111111  0.000000    0.01234568  14 t-inv F
  0.111111  0.222222  0.000000    0.01234568  15 t-inv F
 -0.111111  0.111111  0.000000    0.01234568  16 t-inv F
  0.333333  0.111111  0.000000    0.01234568  17 t-inv F
  0.222222  0.333333  0.000000    0.01234568  18 t-inv F
 -0.111111  0.222222  0.000000    0.01234568  19 t-inv F
  0.222222 -0.111111  0.000000    0.01234568  20 t-inv F
 -0.111111 -0.333333  0.000000    0.01234568  21 t-inv F
 -0.333333 -0.222222  0.000000    0.01234568  22 t-inv F
  0.444444  0.111111  0.000000    0.01234568  23 t-inv F
  0.333333  0.444444  0.000000    0.01234568  24 t-inv F
 -0.111111  0.333333  0.000000    0.01234568  25 t-inv F
  0.333333 -0.111111  0.000000    0.01234568  26 t-inv F
 -0.111111 -0.444444  0.000000    0.01234568  27 t-inv F
 -0.444444 -0.333333  0.000000    0.01234568  28 t-inv F
 -0.444444  0.111111  0.000000    0.01234568  29 t-inv F
  0.444444 -0.444444  0.000000    0.01234568  30 t-inv F
 -0.111111  0.444444  0.000000    0.01234568  31 t-inv F
  0.444444  0.222222  0.000000    0.01234568  32 t-inv F
  0.222222  0.444444  0.000000    0.01234568  33 t-inv F
 -0.222222  0.222222  0.000000    0.01234568  34 t-inv F
 -0.444444  0.222222  0.000000    0.01234568  35 t-inv F
  0.333333 -0.444444  0.000000    0.01234568  36 t-inv F
 -0.222222  0.333333  0.000000    0.01234568  37 t-inv F
  0.333333 -0.222222  0.000000    0.01234568  38 t-inv F
 -0.222222  0.444444  0.000000    0.01234568  39 t-inv F
  0.444444 -0.333333  0.000000    0.01234568  40 t-inv F
 -0.333333  0.333333  0.000000    0.01234568  41 t-inv F
 -0.111111  0.000000  0.000000    0.01234568   2 t-inv T
 -0.111111 -0.111111  0.000000    0.01234568   3 t-inv T
  0.000000 -0.111111  0.000000    0.01234568   4 t-inv T
 -0.222222  0.000000  0.000000    0.01234568   5 t-inv T
 -0.222222 -0.222222  0.000000    0.01234568   6 t-inv T
  0.000000 -0.222222  0.000000    0.01234568   7 t-inv T
 -0.333333  0.000000  0.000000    0.01234568   8 t-inv T
 -0.333333 -0.333333  0.000000    0.01234568   9 t-inv T
  0.000000 -0.333333  0.000000    0.01234568  10 t-inv T
 -0.444444  0.000000  0.000000    0.01234568  11 t-inv T
 -0.444444 -0.444444  0.000000    0.01234568  12 t-inv T
  0.000000 -0.444444  0.000000    0.01234568  13 t-inv T
 -0.222222 -0.111111  0.000000    0.01234568  14 t-inv T
 -0.111111 -0.222222  0.000000    0.01234568  15 t-inv T
  0.111111 -0.111111  0.000000    0.01234568  16 t-inv T
 -0.333333 -0.111111  0.000000    0.01234568  17 t-inv T
 -0.222222 -0.333333  0.000000    0.01234568  18 t-inv T
  0.111111 -0.222222  0.000000    0.01234568  19 t-inv T
 -0.222222  0.111111  0.000000    0.01234568  20 t-inv T
  0.111111  0.333333  0.000000    0.01234568  21 t-inv T
  0.333333  0.222222  0.000000    0.01234568  22 t-inv T
 -0.444444 -0.111111  0.000000    0.01234568  23 t-inv T
 -0.333333 -0.444444  0.000000    0.01234568  24 t-inv T
  0.111111 -0.333333  0.000000    0.01234568  25 t-inv T
 -0.333333  0.111111  0.000000    0.01234568  26 t-inv T
  0.111111  0.444444  0.000000    0.01234568  27 t-inv T
  0.444444  0.333333  0.000000    0.01234568  28 t-inv T
  0.444444 -0.111111  0.000000    0.01234568  29 t-inv T
 -0.444444  0.444444  0.000000    0.01234568  30 t-inv T
  0.111111 -0.444444  0.000000    0.01234568  31 t-inv T
 -0.444444 -0.222222  0.000000    0.01234568  32 t-inv T
 -0.222222 -0.444444  0.000000    0.01234568  33 t-inv T
  0.222222 -0.222222  0.000000    0.01234568  34 t-inv T
  0.444444 -0.222222  0.000000    0.01234568  35 t-inv T
 -0.333333  0.444444  0.000000    0.01234568  36 t-inv T
  0.222222 -0.333333  0.000000    0.01234568  37 t-inv T
 -0.333333  0.222222  0.000000    0.01234568  38 t-inv T
  0.222222 -0.444444  0.000000    0.01234568  39 t-inv T
 -0.444444  0.333333  0.000000    0.01234568  40 t-inv T
  0.333333 -0.333333  0.000000    0.01234568  41 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     41   k-points in BZ     NKDIM =     81   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 114978
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    80 NGYF=   80 NGZF=  504
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 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 31.53*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      15.0000    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 =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      27.34       184.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783754  1.481079  8.357645  0.614270
  Thomas-Fermi vector in A             =   1.887746
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 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 :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.012
   0.03888458 -0.02245002  0.00000000       0.025
   0.03888458  0.02245002  0.00000000       0.025
   0.00000000  0.04490004  0.00000000       0.025
   0.07776915 -0.04490004  0.00000000       0.025
   0.07776915  0.04490004  0.00000000       0.025
   0.00000000  0.08980008  0.00000000       0.025
   0.11665373 -0.06735006  0.00000000       0.025
   0.11665373  0.06735006  0.00000000       0.025
   0.00000000  0.13470012  0.00000000       0.025
   0.15553830 -0.08980008  0.00000000       0.025
   0.15553830  0.08980008  0.00000000       0.025
   0.00000000  0.17960016  0.00000000       0.025
   0.07776915  0.00000000  0.00000000       0.025
   0.03888458  0.06735006  0.00000000       0.025
  -0.03888458  0.06735006  0.00000000       0.025
   0.11665373 -0.02245002  0.00000000       0.025
   0.07776915  0.08980008  0.00000000       0.025
  -0.03888458  0.11225010  0.00000000       0.025
   0.07776915 -0.08980008  0.00000000       0.025
  -0.03888458 -0.11225010  0.00000000       0.025
  -0.11665373 -0.02245002  0.00000000       0.025
   0.15553830 -0.04490004  0.00000000       0.025
   0.11665373  0.11225010  0.00000000       0.025
  -0.03888458  0.15715014  0.00000000       0.025
   0.11665373 -0.11225010  0.00000000       0.025
  -0.03888458 -0.15715014  0.00000000       0.025
  -0.15553830 -0.04490004  0.00000000       0.025
  -0.15553830  0.13470012  0.00000000       0.025
   0.15553830 -0.26940024  0.00000000       0.025
  -0.03888458  0.20205018  0.00000000       0.025
   0.15553830  0.00000000  0.00000000       0.025
   0.07776915  0.13470012  0.00000000       0.025
  -0.07776915  0.13470012  0.00000000       0.025
  -0.15553830  0.17960016  0.00000000       0.025
   0.11665373 -0.24695022  0.00000000       0.025
  -0.07776915  0.17960016  0.00000000       0.025
   0.11665373 -0.15715014  0.00000000       0.025
  -0.07776915  0.22450020  0.00000000       0.025
   0.15553830 -0.22450020  0.00000000       0.025
  -0.11665373  0.20205018  0.00000000       0.025
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.012
   0.11111111 -0.00000000  0.00000000       0.025
   0.11111111  0.11111111  0.00000000       0.025
   0.00000000  0.11111111  0.00000000       0.025
   0.22222222 -0.00000000  0.00000000       0.025
   0.22222222  0.22222222  0.00000000       0.025
   0.00000000  0.22222222  0.00000000       0.025
   0.33333333 -0.00000000  0.00000000       0.025
   0.33333333  0.33333333  0.00000000       0.025
   0.00000000  0.33333333  0.00000000       0.025
   0.44444444 -0.00000000  0.00000000       0.025
   0.44444444  0.44444444  0.00000000       0.025
   0.00000000  0.44444444  0.00000000       0.025
   0.22222222  0.11111111  0.00000000       0.025
   0.11111111  0.22222222  0.00000000       0.025
  -0.11111111  0.11111111  0.00000000       0.025
   0.33333333  0.11111111  0.00000000       0.025
   0.22222222  0.33333333  0.00000000       0.025
  -0.11111111  0.22222222  0.00000000       0.025
   0.22222222 -0.11111111  0.00000000       0.025
  -0.11111111 -0.33333333  0.00000000       0.025
  -0.33333333 -0.22222222  0.00000000       0.025
   0.44444444  0.11111111  0.00000000       0.025
   0.33333333  0.44444444  0.00000000       0.025
  -0.11111111  0.33333333  0.00000000       0.025
   0.33333333 -0.11111111  0.00000000       0.025
  -0.11111111 -0.44444444  0.00000000       0.025
  -0.44444444 -0.33333333  0.00000000       0.025
  -0.44444444  0.11111111  0.00000000       0.025
   0.44444444 -0.44444444  0.00000000       0.025
  -0.11111111  0.44444444  0.00000000       0.025
   0.44444444  0.22222222  0.00000000       0.025
   0.22222222  0.44444444  0.00000000       0.025
  -0.22222222  0.22222222  0.00000000       0.025
  -0.44444444  0.22222222  0.00000000       0.025
   0.33333333 -0.44444444  0.00000000       0.025
  -0.22222222  0.33333333  0.00000000       0.025
   0.33333333 -0.22222222  0.00000000       0.025
  -0.22222222  0.44444444  0.00000000       0.025
   0.44444444 -0.33333333  0.00000000       0.025
  -0.33333333  0.33333333  0.00000000       0.025
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.12068358
   0.33333333  0.33333333  0.24136715
   0.66666667  0.66666667  0.36205073
   0.00000000  0.00000000  0.48273431
 
 position of ions in cartesian coordinates  (Angst):
   2.85745977  1.64975517  0.00000000
   0.00000000  0.00000000  2.33310613
   1.42872988  0.82487758  4.66621226
   2.85745977  1.64975517  6.99931839
   0.00000000  0.00000000  9.33242453
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2523
 k-point   2 :   0.1111-0.0000 0.0000  plane waves:    2498
 k-point   3 :   0.1111 0.1111 0.0000  plane waves:    2498
 k-point   4 :   0.0000 0.1111 0.0000  plane waves:    2498
 k-point   5 :   0.2222-0.0000 0.0000  plane waves:    2506
 k-point   6 :   0.2222 0.2222 0.0000  plane waves:    2506
 k-point   7 :   0.0000 0.2222 0.0000  plane waves:    2506
 k-point   8 :   0.3333-0.0000 0.0000  plane waves:    2488
 k-point   9 :   0.3333 0.3333 0.0000  plane waves:    2488
 k-point  10 :   0.0000 0.3333 0.0000  plane waves:    2488
 k-point  11 :   0.4444-0.0000 0.0000  plane waves:    2486
 k-point  12 :   0.4444 0.4444 0.0000  plane waves:    2486
 k-point  13 :   0.0000 0.4444 0.0000  plane waves:    2486
 k-point  14 :   0.2222 0.1111 0.0000  plane waves:    2503
 k-point  15 :   0.1111 0.2222 0.0000  plane waves:    2503
 k-point  16 :  -0.1111 0.1111 0.0000  plane waves:    2503
 k-point  17 :   0.3333 0.1111 0.0000  plane waves:    2490
 k-point  18 :   0.2222 0.3333 0.0000  plane waves:    2490
 k-point  19 :  -0.1111 0.2222 0.0000  plane waves:    2490
 k-point  20 :   0.2222-0.1111 0.0000  plane waves:    2490
 k-point  21 :  -0.1111-0.3333 0.0000  plane waves:    2490
 k-point  22 :  -0.3333-0.2222 0.0000  plane waves:    2490
 k-point  23 :   0.4444 0.1111 0.0000  plane waves:    2484
 k-point  24 :   0.3333 0.4444 0.0000  plane waves:    2484
 k-point  25 :  -0.1111 0.3333 0.0000  plane waves:    2484
 k-point  26 :   0.3333-0.1111 0.0000  plane waves:    2484
 k-point  27 :  -0.1111-0.4444 0.0000  plane waves:    2484
 k-point  28 :  -0.4444-0.3333 0.0000  plane waves:    2484
 k-point  29 :  -0.4444 0.1111 0.0000  plane waves:    2474
 k-point  30 :   0.4444-0.4444 0.0000  plane waves:    2474
 k-point  31 :  -0.1111 0.4444 0.0000  plane waves:    2474
 k-point  32 :   0.4444 0.2222 0.0000  plane waves:    2491
 k-point  33 :   0.2222 0.4444 0.0000  plane waves:    2491
 k-point  34 :  -0.2222 0.2222 0.0000  plane waves:    2491
 k-point  35 :  -0.4444 0.2222 0.0000  plane waves:    2462
 k-point  36 :   0.3333-0.4444 0.0000  plane waves:    2462
 k-point  37 :  -0.2222 0.3333 0.0000  plane waves:    2462
 k-point  38 :   0.3333-0.2222 0.0000  plane waves:    2462
 k-point  39 :  -0.2222 0.4444 0.0000  plane waves:    2462
 k-point  40 :   0.4444-0.3333 0.0000  plane waves:    2462
 k-point  41 :  -0.3333 0.3333 0.0000  plane waves:    2430

 maximum and minimum number of plane-waves per node :       651      587

 maximum number of plane-waves:      2523
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   31
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -31


 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 = 96

 
 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   :        447.12 KBytes
  max/ min on nodes  :        131.34         92.67

 Maximum index for augmentation-charges in exchange          388
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    50372. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1784. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :      10641. kBytes
 
     INWAV:  cpu time      0.2972: real time      0.2994
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.344
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time      0.0021: real time      0.0021


--------------------------------------- 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      1.2672: real time      1.2766
    SETDIJ:  cpu time      1.2393: real time      1.2451
    TRIAL :  cpu time    187.6288: real time    189.2315
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1495: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time    190.2884: real time    191.9457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280857E+02  (-0.1551413E+00)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.2083784 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.54971527
  -exchange      EXHF   =        33.26204000
  -V(xc)+E(xc)   XCENC  =       -83.63773331
  PAW double counting   =       430.05592413     -329.12004283
  entropy T*S    EENTRO =         0.01262408
  eigenvalues    EBANDS =       -34.02971638
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.80857135 eV

  energy without entropy =      -12.82119542  energy(sigma->0) =      -12.81277937
  exchange ACFDT corr.  =         0.00239069  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7284
    SETDIJ:  cpu time      1.2375: real time      1.2426
    TRIAL :  cpu time    185.2140: real time    186.7002
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1494: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time    187.3255: real time    188.8244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432852E+00  (-0.1930450E+00)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.1806450 magnetization      -0.0000158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.93375477
  -exchange      EXHF   =        33.26717394
  -V(xc)+E(xc)   XCENC  =       -83.61245609
  PAW double counting   =       634.94592175     -533.99118278
  entropy T*S    EENTRO =         0.01364844
  eigenvalues    EBANDS =       -34.83901178
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.95185650 eV

  energy without entropy =      -12.96550494  energy(sigma->0) =      -12.95640598
  exchange ACFDT corr.  =         0.00255021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2397: real time      1.2450
    TRIAL :  cpu time    182.1126: real time    183.5878
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1491: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time    184.2269: real time    185.7150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734201E+00  (-0.1738558E+00)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.1520154 magnetization      -0.0000202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.63930199
  -exchange      EXHF   =        33.27845439
  -V(xc)+E(xc)   XCENC  =       -83.57821705
  PAW double counting   =      1237.36398158    -1136.38576435
  entropy T*S    EENTRO =         0.01461947
  eigenvalues    EBANDS =       -35.37690680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.12527662 eV

  energy without entropy =      -13.13989610  energy(sigma->0) =      -13.13014978
  exchange ACFDT corr.  =         0.00318230  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2369: real time      1.2425
    TRIAL :  cpu time    181.3507: real time    182.8336
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1498: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time    183.4624: real time    184.9580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554782E+00  (-0.1442642E+00)
 number of electron      15.0000000 magnetization      -0.0000050
 augmentation part       -0.1259162 magnetization      -0.0000243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.68689910
  -exchange      EXHF   =        33.29315292
  -V(xc)+E(xc)   XCENC  =       -83.54720399
  PAW double counting   =      2630.95849087    -2529.96136123
  entropy T*S    EENTRO =         0.01535347
  eigenvalues    EBANDS =       -35.55038291
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.28075480 eV

  energy without entropy =      -13.29610827  energy(sigma->0) =      -13.28587262
  exchange ACFDT corr.  =         0.00372649  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7295
    SETDIJ:  cpu time      1.2442: real time      1.2494
    TRIAL :  cpu time    182.0077: real time    183.4714
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1496: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    184.1273: real time    185.6037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1304606E+00  (-0.1197122E+00)
 number of electron      15.0000000 magnetization      -0.0000104
 augmentation part       -0.1032951 magnetization      -0.0000267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.78987719
  -exchange      EXHF   =        33.30650689
  -V(xc)+E(xc)   XCENC  =       -83.52664273
  PAW double counting   =      5276.62116619    -5175.61424346
  entropy T*S    EENTRO =         0.01572116
  eigenvalues    EBANDS =       -35.62230776
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.41121544 eV

  energy without entropy =      -13.42693660  energy(sigma->0) =      -13.41645582
  exchange ACFDT corr.  =         0.00415068  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7289
    SETDIJ:  cpu time      1.2411: real time      1.2466
    TRIAL :  cpu time    181.6336: real time    183.0777
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1487: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time    183.7491: real time    185.2058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089463E+00  (-0.9771859E-01)
 number of electron      15.0000000 magnetization      -0.0000162
 augmentation part       -0.0837411 magnetization      -0.0000254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.88377719
  -exchange      EXHF   =        33.31501545
  -V(xc)+E(xc)   XCENC  =       -83.51801275
  PAW double counting   =      9561.39897666    -9460.39187251
  entropy T*S    EENTRO =         0.01568835
  eigenvalues    EBANDS =       -35.65504177
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.52016178 eV

  energy without entropy =      -13.53585014  energy(sigma->0) =      -13.52539123
  exchange ACFDT corr.  =         0.00434148  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7289
    SETDIJ:  cpu time      1.2411: real time      1.2463
    TRIAL :  cpu time    181.5749: real time    183.0228
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1492: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time    183.6910: real time    185.1514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8835379E-01  (-0.7576957E-01)
 number of electron      15.0000000 magnetization      -0.0000218
 augmentation part       -0.0664467 magnetization      -0.0000208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.99281190
  -exchange      EXHF   =        33.31772915
  -V(xc)+E(xc)   XCENC  =       -83.51840092
  PAW double counting   =     15754.01269430   -15653.01246054
  entropy T*S    EENTRO =         0.01532579
  eigenvalues    EBANDS =       -35.62978317
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60851557 eV

  energy without entropy =      -13.62384137  energy(sigma->0) =      -13.61362417
  exchange ACFDT corr.  =         0.00430826  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2443: real time      1.2499
    TRIAL :  cpu time    181.2535: real time    182.7076
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1493: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time    183.3724: real time    184.8393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6759747E-01  (-0.5522588E-01)
 number of electron      15.0000000 magnetization      -0.0000272
 augmentation part       -0.0508581 magnetization      -0.0000151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.06713719
  -exchange      EXHF   =        33.31599804
  -V(xc)+E(xc)   XCENC  =       -83.52309509
  PAW double counting   =     24028.15022276   -23927.15987892
  entropy T*S    EENTRO =         0.01475862
  eigenvalues    EBANDS =       -35.60637759
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.67611304 eV

  energy without entropy =      -13.69087166  energy(sigma->0) =      -13.68103258
  exchange ACFDT corr.  =         0.00410645  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2466: real time      1.2522
    TRIAL :  cpu time    182.6389: real time    184.1002
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1496: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time    184.7603: real time    186.2342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4857215E-01  (-0.3782721E-01)
 number of electron      15.0000000 magnetization      -0.0000318
 augmentation part       -0.0369816 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.07411154
  -exchange      EXHF   =        33.31244688
  -V(xc)+E(xc)   XCENC  =       -83.52786495
  PAW double counting   =     34414.89416577   -34313.91305291
  entropy T*S    EENTRO =         0.01411612
  eigenvalues    EBANDS =       -35.62985621
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.72468519 eV

  energy without entropy =      -13.73880131  energy(sigma->0) =      -13.72939056
  exchange ACFDT corr.  =         0.00381026  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7297
    SETDIJ:  cpu time      1.2480: real time      1.2539
    TRIAL :  cpu time    181.2258: real time    182.6693
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1492: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time    183.3495: real time    184.8059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3273323E-01  (-0.2391920E-01)
 number of electron      15.0000000 magnetization      -0.0000354
 augmentation part       -0.0252728 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.06121657
  -exchange      EXHF   =        33.30945185
  -V(xc)+E(xc)   XCENC  =       -83.53052102
  PAW double counting   =     46576.71886237   -46475.74475401
  entropy T*S    EENTRO =         0.01349665
  eigenvalues    EBANDS =       -35.66218631
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75741842 eV

  energy without entropy =      -13.77091506  energy(sigma->0) =      -13.76191730
  exchange ACFDT corr.  =         0.00349143  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7288
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time    181.6448: real time    183.0985
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1508: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time    183.7636: real time    185.2301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027055E-01  (-0.1366949E-01)
 number of electron      15.0000000 magnetization      -0.0000380
 augmentation part       -0.0161172 magnetization      -0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.07547493
  -exchange      EXHF   =        33.30791234
  -V(xc)+E(xc)   XCENC  =       -83.53117688
  PAW double counting   =     59557.88717505   -59456.91778719
  entropy T*S    EENTRO =         0.01295235
  eigenvalues    EBANDS =       -35.66066316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77768897 eV

  energy without entropy =      -13.79064132  energy(sigma->0) =      -13.78200642
  exchange ACFDT corr.  =         0.00319592  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2397: real time      1.2452
    TRIAL :  cpu time    181.8960: real time    183.3441
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1503: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time    184.0115: real time    185.4723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128873E-01  (-0.6980701E-02)
 number of electron      15.0000000 magnetization      -0.0000395
 augmentation part       -0.0095075 magnetization      -0.0000084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.10507109
  -exchange      EXHF   =        33.30734700
  -V(xc)+E(xc)   XCENC  =       -83.53116439
  PAW double counting   =     72004.65732091   -71903.69134736
  entropy T*S    EENTRO =         0.01249927
  eigenvalues    EBANDS =       -35.63784429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78897770 eV

  energy without entropy =      -13.80147697  energy(sigma->0) =      -13.79314412
  exchange ACFDT corr.  =         0.00294492  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7281
    SETDIJ:  cpu time      1.2331: real time      1.2383
    TRIAL :  cpu time    182.8424: real time    184.2959
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1503: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time    184.9507: real time    186.4169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5587816E-02  (-0.3153941E-02)
 number of electron      15.0000000 magnetization      -0.0000398
 augmentation part       -0.0050854 magnetization      -0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12227248
  -exchange      EXHF   =        33.30698777
  -V(xc)+E(xc)   XCENC  =       -83.53154926
  PAW double counting   =     82699.04393436   -82598.08107636
  entropy T*S    EENTRO =         0.01213589
  eigenvalues    EBANDS =       -35.62191796
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79456552 eV

  energy without entropy =      -13.80670141  energy(sigma->0) =      -13.79861081
  exchange ACFDT corr.  =         0.00274212  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7278
    SETDIJ:  cpu time      1.2443: real time      1.2496
    TRIAL :  cpu time    183.0491: real time    184.5107
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1510: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time    185.1688: real time    186.6430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425894E-02  (-0.1247710E-02)
 number of electron      15.0000000 magnetization      -0.0000392
 augmentation part       -0.0023334 magnetization      -0.0000108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12396347
  -exchange      EXHF   =        33.30653368
  -V(xc)+E(xc)   XCENC  =       -83.53247492
  PAW double counting   =     90946.23957490   -90845.27935932
  entropy T*S    EENTRO =         0.01185364
  eigenvalues    EBANDS =       -35.61826734
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79699141 eV

  energy without entropy =      -13.80884505  energy(sigma->0) =      -13.80094262
  exchange ACFDT corr.  =         0.00258397  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7278
    SETDIJ:  cpu time      1.2460: real time      1.2512
    TRIAL :  cpu time    182.1220: real time    183.5733
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1507: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time    184.2427: real time    185.7069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9105611E-03  (-0.4467562E-03)
 number of electron      15.0000000 magnetization      -0.0000378
 augmentation part       -0.0007700 magnetization      -0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12149155
  -exchange      EXHF   =        33.30612278
  -V(xc)+E(xc)   XCENC  =       -83.53349406
  PAW double counting   =     96646.36769944   -96545.40977973
  entropy T*S    EENTRO =         0.01164047
  eigenvalues    EBANDS =       -35.61764165
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79790197 eV

  energy without entropy =      -13.80954244  energy(sigma->0) =      -13.80178213
  exchange ACFDT corr.  =         0.00246452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2433: real time      1.2488
    TRIAL :  cpu time    182.1324: real time    183.5878
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1508: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time    184.2514: real time    185.7193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3156492E-03  (-0.1835353E-03)
 number of electron      15.0000000 magnetization      -0.0000358
 augmentation part        0.0000001 magnetization      -0.0000125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12137502
  -exchange      EXHF   =        33.30595203
  -V(xc)+E(xc)   XCENC  =       -83.53420030
  PAW double counting   =    100107.37338907  -100006.41688202
  entropy T*S    EENTRO =         0.01148329
  eigenvalues    EBANDS =       -35.61557100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79821762 eV

  energy without entropy =      -13.80970091  energy(sigma->0) =      -13.80204538
  exchange ACFDT corr.  =         0.00237746  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7285
    SETDIJ:  cpu time      1.2388: real time      1.2443
    TRIAL :  cpu time    180.5917: real time    182.0231
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1509: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time    182.7067: real time    184.1507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386520E-03  (-0.1150715E-03)
 number of electron      15.0000000 magnetization      -0.0000333
 augmentation part        0.0002772 magnetization      -0.0000132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12304637
  -exchange      EXHF   =        33.30602601
  -V(xc)+E(xc)   XCENC  =       -83.53454427
  PAW double counting   =    101886.44387964  -101785.48818472
  entropy T*S    EENTRO =         0.01136990
  eigenvalues    EBANDS =       -35.61279901
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79835627 eV

  energy without entropy =      -13.80972617  energy(sigma->0) =      -13.80214624
  exchange ACFDT corr.  =         0.00231539  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7286
    SETDIJ:  cpu time      1.2409: real time      1.2465
    TRIAL :  cpu time    181.2039: real time    182.6485
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1512: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time    183.3218: real time    184.7791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9987250E-04  (-0.9451289E-04)
 number of electron      15.0000000 magnetization      -0.0000307
 augmentation part        0.0002823 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12411357
  -exchange      EXHF   =        33.30623233
  -V(xc)+E(xc)   XCENC  =       -83.53468228
  PAW double counting   =    102573.54591548  -102472.59051086
  entropy T*S    EENTRO =         0.01129003
  eigenvalues    EBANDS =       -35.61149629
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79845614 eV

  energy without entropy =      -13.80974617  energy(sigma->0) =      -13.80221949
  exchange ACFDT corr.  =         0.00227259  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7281
    SETDIJ:  cpu time      1.2407: real time      1.2463
    TRIAL :  cpu time    180.7119: real time    182.1541
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1512: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time    182.8287: real time    184.2838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8777084E-04  (-0.7926716E-04)
 number of electron      15.0000000 magnetization      -0.0000281
 augmentation part        0.0001590 magnetization      -0.0000139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12386613
  -exchange      EXHF   =        33.30647134
  -V(xc)+E(xc)   XCENC  =       -83.53475104
  PAW double counting   =    102653.50441874  -102552.54911047
  entropy T*S    EENTRO =         0.01123558
  eigenvalues    EBANDS =       -35.61182554
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79854391 eV

  energy without entropy =      -13.80977949  energy(sigma->0) =      -13.80228911
  exchange ACFDT corr.  =         0.00224423  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2410: real time      1.2465
    TRIAL :  cpu time    180.5906: real time    182.0278
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1511: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    182.7081: real time    184.1579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7530456E-04  (-0.6387056E-04)
 number of electron      15.0000000 magnetization      -0.0000256
 augmentation part       -0.0000081 magnetization      -0.0000136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12323743
  -exchange      EXHF   =        33.30669919
  -V(xc)+E(xc)   XCENC  =       -83.53480745
  PAW double counting   =    102447.25833461  -102346.30304269
  entropy T*S    EENTRO =         0.01120013
  eigenvalues    EBANDS =       -35.61263017
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79861922 eV

  energy without entropy =      -13.80981935  energy(sigma->0) =      -13.80235260
  exchange ACFDT corr.  =         0.00222654  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2384: real time      1.2440
    TRIAL :  cpu time    180.4564: real time    181.9278
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1512: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time    182.5714: real time    184.0556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6134181E-04  (-0.4989504E-04)
 number of electron      15.0000000 magnetization      -0.0000233
 augmentation part       -0.0001728 magnetization      -0.0000129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12297299
  -exchange      EXHF   =        33.30690826
  -V(xc)+E(xc)   XCENC  =       -83.53485891
  PAW double counting   =    102140.10675234  -102039.15151174
  entropy T*S    EENTRO =         0.01117855
  eigenvalues    EBANDS =       -35.61302681
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79868056 eV

  energy without entropy =      -13.80985911  energy(sigma->0) =      -13.80240675
  exchange ACFDT corr.  =         0.00221670  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7285
    SETDIJ:  cpu time      1.2402: real time      1.2458
    TRIAL :  cpu time    180.3817: real time    181.8217
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1483: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time    182.4958: real time    183.9495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4827460E-04  (-0.3853948E-04)
 number of electron      15.0000000 magnetization      -0.0000211
 augmentation part       -0.0003135 magnetization      -0.0000120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12302069
  -exchange      EXHF   =        33.30710124
  -V(xc)+E(xc)   XCENC  =       -83.53490025
  PAW double counting   =    101831.39311477  -101730.43783453
  entropy T*S    EENTRO =         0.01116687
  eigenvalues    EBANDS =       -35.61319709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79872884 eV

  energy without entropy =      -13.80989571  energy(sigma->0) =      -13.80245113
  exchange ACFDT corr.  =         0.00221239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2393: real time      1.2445
    TRIAL :  cpu time    182.2789: real time    183.7229
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1494: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time    184.3923: real time    185.8484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3766823E-04  (-0.3006567E-04)
 number of electron      15.0000000 magnetization      -0.0000192
 augmentation part       -0.0004243 magnetization      -0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12303344
  -exchange      EXHF   =        33.30728087
  -V(xc)+E(xc)   XCENC  =       -83.53492920
  PAW double counting   =    101567.89549794  -101466.94020743
  entropy T*S    EENTRO =         0.01116213
  eigenvalues    EBANDS =       -35.61337128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79876650 eV

  energy without entropy =      -13.80992863  energy(sigma->0) =      -13.80248721
  exchange ACFDT corr.  =         0.00221188  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7286
    SETDIJ:  cpu time      1.2409: real time      1.2462
    TRIAL :  cpu time    181.7293: real time    183.1817
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1495: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    183.8451: real time    185.3102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2962272E-04  (-0.2392648E-04)
 number of electron      15.0000000 magnetization      -0.0000175
 augmentation part       -0.0005069 magnetization      -0.0000104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12296757
  -exchange      EXHF   =        33.30744774
  -V(xc)+E(xc)   XCENC  =       -83.53494977
  PAW double counting   =    101364.14088172  -101263.18558615
  entropy T*S    EENTRO =         0.01116210
  eigenvalues    EBANDS =       -35.61361338
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79879613 eV

  energy without entropy =      -13.80995823  energy(sigma->0) =      -13.80251683
  exchange ACFDT corr.  =         0.00221391  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2411: real time      1.2466
    TRIAL :  cpu time    180.4131: real time    181.8576
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1490: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time    182.5280: real time    183.9850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2372831E-04  (-0.1946863E-04)
 number of electron      15.0000000 magnetization      -0.0000159
 augmentation part       -0.0005658 magnetization      -0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12294309
  -exchange      EXHF   =        33.30760104
  -V(xc)+E(xc)   XCENC  =       -83.53496775
  PAW double counting   =    101217.88956041  -101116.93425393
  entropy T*S    EENTRO =         0.01116516
  eigenvalues    EBANDS =       -35.61380778
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79881986 eV

  energy without entropy =      -13.80998502  energy(sigma->0) =      -13.80254158
  exchange ACFDT corr.  =         0.00221756  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2408: real time      1.2464
    TRIAL :  cpu time    182.5331: real time    183.9883
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1494: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time    184.6488: real time    186.1166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936160E-04  (-0.1611867E-04)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0006065 magnetization      -0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12298578
  -exchange      EXHF   =        33.30774004
  -V(xc)+E(xc)   XCENC  =       -83.53498677
  PAW double counting   =    101119.75768021  -101018.80236634
  entropy T*S    EENTRO =         0.01117011
  eigenvalues    EBANDS =       -35.61391488
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79883922 eV

  energy without entropy =      -13.81000933  energy(sigma->0) =      -13.80256259
  exchange ACFDT corr.  =         0.00222214  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7288
    SETDIJ:  cpu time      1.2419: real time      1.2472
    TRIAL :  cpu time    181.5180: real time    182.9699
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1496: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time    183.6350: real time    185.0996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1602483E-04  (-0.1346815E-04)
 number of electron      15.0000000 magnetization      -0.0000132
 augmentation part       -0.0006339 magnetization      -0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12305512
  -exchange      EXHF   =        33.30786527
  -V(xc)+E(xc)   XCENC  =       -83.53500762
  PAW double counting   =    101057.88834883  -100956.93306350
  entropy T*S    EENTRO =         0.01117609
  eigenvalues    EBANDS =       -35.61394237
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79885524 eV

  energy without entropy =      -13.81003133  energy(sigma->0) =      -13.80258060
  exchange ACFDT corr.  =         0.00222718  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7286
    SETDIJ:  cpu time      1.2425: real time      1.2480
    TRIAL :  cpu time    181.0336: real time    182.4776
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1496: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    183.1515: real time    184.6080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335585E-04  (-0.1128653E-04)
 number of electron      15.0000000 magnetization      -0.0000121
 augmentation part       -0.0006520 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12308335
  -exchange      EXHF   =        33.30797831
  -V(xc)+E(xc)   XCENC  =       -83.53502913
  PAW double counting   =    101021.52807043  -100920.57282233
  entropy T*S    EENTRO =         0.01118250
  eigenvalues    EBANDS =       -35.61398778
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79886860 eV

  energy without entropy =      -13.81005110  energy(sigma->0) =      -13.80259610
  exchange ACFDT corr.  =         0.00223234  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7286
    SETDIJ:  cpu time      1.2411: real time      1.2466
    TRIAL :  cpu time    181.7108: real time    183.1706
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1497: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time    183.8272: real time    185.2995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115438E-04  (-0.9451200E-05)
 number of electron      15.0000000 magnetization      -0.0000110
 augmentation part       -0.0006639 magnetization      -0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12306892
  -exchange      EXHF   =        33.30808088
  -V(xc)+E(xc)   XCENC  =       -83.53505012
  PAW double counting   =    101002.12844725  -100901.17321986
  entropy T*S    EENTRO =         0.01118896
  eigenvalues    EBANDS =       -35.61408064
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79887975 eV

  energy without entropy =      -13.81006871  energy(sigma->0) =      -13.80260940
  exchange ACFDT corr.  =         0.00223739  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2430: real time      1.2481
    TRIAL :  cpu time    181.5868: real time    183.0440
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    181.3624: real time    182.8089
    CHARGE:  cpu time      0.1489: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time    365.0659: real time    367.9823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9307783E-05  (-0.7890688E-05)
 number of electron      15.0000000 magnetization      -0.0000101
 augmentation part       -0.0006716 magnetization      -0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12307021
  -exchange      EXHF   =        33.30826017
  -V(xc)+E(xc)   XCENC  =       -83.53506983
  PAW double counting   =    100993.41617096  -100892.46096319
  entropy T*S    EENTRO =         0.01119520
  eigenvalues    EBANDS =       -35.61414943
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79888906 eV

  energy without entropy =      -13.81008426  energy(sigma->0) =      -13.80262079
  exchange ACFDT corr.  =         0.00224218  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.0289


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8399       2 -69.8746       3 -69.7509       4 -69.8749       5 -69.8398
 
 
 
 E-fermi :   3.1414     XC(G=0):  -5.1160     alpha+bet : -8.9779

 Fermi energy:         3.1414189723

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9245      1.00000
      2     -10.0731      1.00000
      3      -8.6400      1.00000
      4      -6.7438      1.00000
      5      -4.3320      1.00000
      6      -1.5759      1.00000
      7       1.5883      1.00000
      8       4.6609     -0.00000
      9       5.4299     -0.00000
     10       7.9376     -0.00000
     11       8.0074     -0.00000
     12      12.0145      0.00000
     13      12.0830      0.00000
     14      16.2391      0.00000
     15      16.4356      0.00000
     16      16.5335      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5537      1.00000
      2      -9.7013      1.00000
      3      -8.2669      1.00000
      4      -6.3665      1.00000
      5      -3.9471      1.00000
      6      -1.1996      1.00000
      7       1.9675      1.00000
      8       4.9835     -0.00000
      9       5.7393     -0.00000
     10       8.2325     -0.00000
     11       8.2970     -0.00000
     12      11.8471      0.00000
     13      12.1567      0.00000
     14      12.3089      0.00000
     15      12.8276      0.00000
     16      13.7898      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5537      1.00000
      2      -9.7013      1.00000
      3      -8.2669      1.00000
      4      -6.3665      1.00000
      5      -3.9471      1.00000
      6      -1.1996      1.00000
      7       1.9675      1.00000
      8       4.9835     -0.00000
      9       5.7393     -0.00000
     10       8.2326     -0.00000
     11       8.2969     -0.00000
     12      11.8515      0.00000
     13      12.1848      0.00000
     14      12.2836      0.00000
     15      12.7958      0.00000
     16      13.7559      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5537      1.00000
      2      -9.7013      1.00000
      3      -8.2669      1.00000
      4      -6.3665      1.00000
      5      -3.9471      1.00000
      6      -1.1996      1.00000
      7       1.9675      1.00000
      8       4.9835     -0.00000
      9       5.7393     -0.00000
     10       8.2326     -0.00000
     11       8.2970     -0.00000
     12      11.8481      0.00000
     13      12.1600      0.00000
     14      12.3132      0.00000
     15      12.8358      0.00000
     16      13.6332      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4410      1.00000
      2      -8.5853      1.00000
      3      -7.1470      1.00000
      4      -5.2348      1.00000
      5      -2.7969      1.00000
      6      -0.0772      1.00000
      7       3.0530      0.83932
      8       5.8095     -0.00000
      9       6.6141     -0.00000
     10       7.2865     -0.00000
     11       7.8524     -0.00000
     12       9.0806      0.00000
     13       9.1644      0.00000
     14       9.4475      0.00000
     15      10.7303      0.00000
     16      12.6486      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4410      1.00000
      2      -8.5853      1.00000
      3      -7.1470      1.00000
      4      -5.2348      1.00000
      5      -2.7969      1.00000
      6      -0.0772      1.00000
      7       3.0530      0.83936
      8       5.8095     -0.00000
      9       6.6143     -0.00000
     10       7.2867     -0.00000
     11       7.8524     -0.00000
     12       9.0802      0.00000
     13       9.2454      0.00000
     14       9.3707      0.00000
     15      10.7404      0.00000
     16      12.3953      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4410      1.00000
      2      -8.5853      1.00000
      3      -7.1470      1.00000
      4      -5.2348      1.00000
      5      -2.7969      1.00000
      6      -0.0772      1.00000
      7       3.0530      0.83933
      8       5.8094     -0.00000
      9       6.6143     -0.00000
     10       7.2866     -0.00000
     11       7.8524     -0.00000
     12       9.0810      0.00000
     13       9.1765      0.00000
     14       9.4376      0.00000
     15      10.7278      0.00000
     16      12.1818      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5833      1.00000
      2      -6.7217      1.00000
      3      -5.2796      1.00000
      4      -3.3558      1.00000
      5      -0.9263      1.00000
      6       1.5841      1.00000
      7       2.5360      1.00008
      8       3.4539     -0.02481
      9       4.7543     -0.00000
     10       5.1198     -0.00000
     11       6.5295     -0.00000
     12       7.6896     -0.00000
     13       8.2500      0.00000
     14       8.7120      0.00000
     15      10.6134      0.00000
     16      10.7463      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5833      1.00000
      2      -6.7217      1.00000
      3      -5.2796      1.00000
      4      -3.3558      1.00000
      5      -0.9264      1.00000
      6       1.5840      1.00000
      7       2.5360      1.00008
      8       3.4539     -0.02480
      9       4.7544     -0.00000
     10       5.1197     -0.00000
     11       6.5295     -0.00000
     12       7.6896     -0.00000
     13       8.2879      0.00000
     14       8.7959      0.00000
     15      10.5560      0.00000
     16      10.6738      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5833      1.00000
      2      -6.7217      1.00000
      3      -5.2796      1.00000
      4      -3.3558      1.00000
      5      -0.9264      1.00000
      6       1.5840      1.00000
      7       2.5360      1.00008
      8       3.4539     -0.02481
      9       4.7543     -0.00000
     10       5.1198     -0.00000
     11       6.5296     -0.00000
     12       7.6901     -0.00000
     13       8.2921      0.00000
     14       8.7599      0.00000
     15      10.6390      0.00000
     16      10.6642      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1066      1.00000
      3      -2.6827      1.00000
      4      -1.6263      1.00000
      5      -1.0026      1.00000
      6      -0.6228      1.00000
      7       0.7531      1.00000
      8       1.9992      1.00000
      9       2.8091      1.02019
     10       4.4092     -0.00000
     11       5.1041     -0.00000
     12       7.2465     -0.00000
     13       7.5069      0.00000
     14       9.9767      0.00000
     15      10.0927      0.00000
     16      10.0946      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1066      1.00000
      3      -2.6827      1.00000
      4      -1.6263      1.00000
      5      -1.0026      1.00000
      6      -0.6229      1.00000
      7       0.7531      1.00000
      8       1.9991      1.00000
      9       2.8091      1.02020
     10       4.4092     -0.00000
     11       5.1041     -0.00000
     12       7.2472     -0.00000
     13       7.5528      0.00000
     14       9.9142      0.00000
     15      10.1020      0.00000
     16      10.1188      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1066      1.00000
      3      -2.6827      1.00000
      4      -1.6263      1.00000
      5      -1.0026      1.00000
      6      -0.6228      1.00000
      7       0.7531      1.00000
      8       1.9991      1.00000
      9       2.8091      1.02020
     10       4.4092     -0.00000
     11       5.1041     -0.00000
     12       7.2469     -0.00000
     13       7.5164      0.00000
     14       9.7640      0.00000
     15      10.0351      0.00000
     16      10.3312      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5204      1.00000
      4      -5.6119      1.00000
      5      -3.1794      1.00000
      6      -0.4492      1.00000
      7       2.7053      1.00420
      8       5.5996     -0.00000
      9       6.3499     -0.00000
     10       8.7123      0.00000
     11       8.7349      0.00000
     12       9.9249      0.00000
     13      10.0085      0.00000
     14      10.2473      0.00000
     15      10.4864      0.00000
     16      11.6589      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5204      1.00000
      4      -5.6119      1.00000
      5      -3.1794      1.00000
      6      -0.4492      1.00000
      7       2.7053      1.00420
      8       5.5997     -0.00000
      9       6.3499     -0.00000
     10       8.7134      0.00000
     11       8.7350      0.00000
     12       9.9263      0.00000
     13      10.0233      0.00000
     14      10.2386      0.00000
     15      10.5472      0.00000
     16      11.7580      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5204      1.00000
      4      -5.6119      1.00000
      5      -3.1794      1.00000
      6      -0.4492      1.00000
      7       2.7053      1.00420
      8       5.5997     -0.00000
      9       6.3499     -0.00000
     10       8.7131      0.00000
     11       8.7342      0.00000
     12       9.9149      0.00000
     13      10.1235      0.00000
     14      10.1929      0.00000
     15      10.4333      0.00000
     16      12.1085      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9270     -0.00000
      8       5.0791     -0.00000
      9       5.9109     -0.00000
     10       6.8936     -0.00000
     11       7.1732     -0.00000
     12       7.7700     -0.00000
     13       8.0821      0.00000
     14       8.6564      0.00000
     15       9.1218      0.00000
     16      10.0184      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0792     -0.00000
      9       5.9108     -0.00000
     10       6.8942     -0.00000
     11       7.1743     -0.00000
     12       7.7993     -0.00000
     13       8.1187      0.00000
     14       8.6875      0.00000
     15       9.7659      0.00000
     16       9.9593      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8946     -0.00000
     11       7.1743     -0.00000
     12       7.8062     -0.00000
     13       8.0444      0.00000
     14       8.6601      0.00000
     15       9.4930      0.00000
     16       9.8846      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8938     -0.00000
     11       7.1738     -0.00000
     12       7.7856     -0.00000
     13       8.1149      0.00000
     14       8.6066      0.00000
     15       9.3107      0.00000
     16      10.1667      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0791     -0.00000
      9       5.9109     -0.00000
     10       6.8937     -0.00000
     11       7.1737     -0.00000
     12       7.7973     -0.00000
     13       8.0545      0.00000
     14       8.8982      0.00000
     15       9.5580      0.00000
     16       9.6265      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0792     -0.00000
      9       5.9109     -0.00000
     10       6.8946     -0.00000
     11       7.1747     -0.00000
     12       7.8333     -0.00000
     13       8.0727      0.00000
     14       8.9985      0.00000
     15       9.2125      0.00000
     16      10.1048      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2810      1.00000
      6       0.6834      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98379
      9       3.4815     -0.01868
     10       4.8285     -0.00000
     11       6.1024     -0.00000
     12       6.8205     -0.00000
     13       7.2841      0.00000
     14       8.2378      0.00000
     15       8.7516      0.00000
     16       9.3944      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98383
      9       3.4816     -0.01863
     10       4.8285     -0.00000
     11       6.1025     -0.00000
     12       6.8207     -0.00000
     13       7.4735      0.00000
     14       8.2105      0.00000
     15       8.7329      0.00000
     16       9.2748      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2810      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98382
      9       3.4815     -0.01865
     10       4.8285     -0.00000
     11       6.1026     -0.00000
     12       6.8208     -0.00000
     13       7.4772      0.00000
     14       8.7525      0.00000
     15       8.8788      0.00000
     16       9.1860      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2810      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98379
      9       3.4815     -0.01867
     10       4.8285     -0.00000
     11       6.1026     -0.00000
     12       6.8207     -0.00000
     13       7.3213      0.00000
     14       8.1538      0.00000
     15       9.0758      0.00000
     16       9.1635      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2810      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98385
      9       3.4815     -0.01866
     10       4.8285     -0.00000
     11       6.1025     -0.00000
     12       6.8207     -0.00000
     13       7.3139      0.00000
     14       8.8064      0.00000
     15       8.9034      0.00000
     16       9.1397      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98383
      9       3.4816     -0.01864
     10       4.8285     -0.00000
     11       6.1024     -0.00000
     12       6.8208     -0.00000
     13       7.4048      0.00000
     14       8.4515      0.00000
     15       8.4873      0.00000
     16       9.3530      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1182      1.00000
      2      -3.0951      1.00000
      3      -2.2591      1.00000
      4      -2.2364      1.00000
      5      -1.0761      1.00000
      6      -0.6706      1.00000
      7       0.9228      1.00000
      8       1.6622      1.00000
      9       3.6087     -0.00232
     10       3.7596     -0.00006
     11       5.7640     -0.00000
     12       6.2341     -0.00000
     13       6.8243      0.00000
     14       7.5837      0.00000
     15       8.8305      0.00000
     16       8.9018      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1183      1.00000
      2      -3.0951      1.00000
      3      -2.2592      1.00000
      4      -2.2364      1.00000
      5      -1.0762      1.00000
      6      -0.6706      1.00000
      7       0.9227      1.00000
      8       1.6622      1.00000
      9       3.6088     -0.00232
     10       3.7595     -0.00006
     11       5.7640     -0.00000
     12       6.2340     -0.00000
     13       6.9138      0.00000
     14       7.6723      0.00000
     15       8.7928      0.00000
     16       8.9474      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1183      1.00000
      2      -3.0951      1.00000
      3      -2.2592      1.00000
      4      -2.2363      1.00000
      5      -1.0762      1.00000
      6      -0.6706      1.00000
      7       0.9228      1.00000
      8       1.6622      1.00000
      9       3.6087     -0.00233
     10       3.7597     -0.00006
     11       5.7640     -0.00000
     12       6.2343     -0.00000
     13       6.8530      0.00000
     14       7.5964      0.00000
     15       8.7996      0.00000
     16       8.9620      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4667      1.00000
      2      -5.6005      1.00000
      3      -4.1589      1.00000
      4      -2.2343      1.00000
      5       0.1531      1.00000
      6       2.5153      1.00004
      7       3.4169     -0.03255
      8       3.7323     -0.00012
      9       4.4461     -0.00000
     10       4.5175     -0.00000
     11       5.5100     -0.00000
     12       5.8869     -0.00000
     13       6.5793      0.00000
     14       7.4687      0.00000
     15       8.3519      0.00000
     16       8.6386      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4667      1.00000
      2      -5.6005      1.00000
      3      -4.1589      1.00000
      4      -2.2343      1.00000
      5       0.1531      1.00000
      6       2.5152      1.00004
      7       3.4169     -0.03256
      8       3.7324     -0.00012
      9       4.4461     -0.00000
     10       4.5175     -0.00000
     11       5.5101     -0.00000
     12       5.8871     -0.00000
     13       6.5290      0.00000
     14       7.5329      0.00000
     15       8.0978      0.00000
     16       9.0366      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4667      1.00000
      2      -5.6005      1.00000
      3      -4.1589      1.00000
      4      -2.2343      1.00000
      5       0.1531      1.00000
      6       2.5153      1.00004
      7       3.4169     -0.03255
      8       3.7323     -0.00012
      9       4.4461     -0.00000
     10       4.5175     -0.00000
     11       5.5101     -0.00000
     12       5.8871     -0.00000
     13       6.4573      0.00000
     14       7.4378      0.00000
     15       8.3713      0.00000
     16       9.0925      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4606      1.00000
      7       1.8167      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02426
     10       3.4876     -0.01719
     11       4.1696     -0.00000
     12       5.2896     -0.00000
     13       5.6274      0.00000
     14       6.6540      0.00000
     15       6.8988      0.00000
     16       8.3418      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02425
     10       3.4876     -0.01718
     11       4.1696     -0.00000
     12       5.2895     -0.00000
     13       5.6629      0.00000
     14       6.4707      0.00000
     15       7.0477      0.00000
     16       8.4449      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4606      1.00000
      7       1.8168      1.00000
      8       2.5420      1.00009
      9       2.9427      1.02425
     10       3.4876     -0.01719
     11       4.1695     -0.00000
     12       5.2895     -0.00000
     13       5.6798      0.00000
     14       6.6064      0.00000
     15       7.0378      0.00000
     16       8.1495      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02423
     10       3.4876     -0.01719
     11       4.1695     -0.00000
     12       5.2895     -0.00000
     13       5.6280      0.00000
     14       6.4529      0.00000
     15       7.0960      0.00000
     16       8.3087      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4606      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02427
     10       3.4876     -0.01717
     11       4.1695     -0.00000
     12       5.2896     -0.00000
     13       5.6340      0.00000
     14       6.6147      0.00000
     15       6.9402      0.00000
     16       8.3446      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5420      1.00009
      9       2.9428      1.02422
     10       3.4876     -0.01720
     11       4.1696     -0.00000
     12       5.2895     -0.00000
     13       5.6529      0.00000
     14       6.4521      0.00000
     15       7.0756      0.00000
     16       8.3278      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9141      1.00000
      2      -0.9140      1.00000
      3      -0.8476      1.00000
      4      -0.0564      1.00000
      5      -0.0346      1.00000
      6      -0.0345      1.00000
      7       1.0400      1.00000
      8       1.0401      1.00000
      9       1.7697      1.00000
     10       2.7002      1.00390
     11       4.1218     -0.00000
     12       4.1219     -0.00000
     13       6.0175      0.00000
     14       6.0186      0.00000
     15       6.0246      0.00000
     16       8.0537      0.00000
 Fermi energy:         3.1414189723

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9245      1.00000
      2     -10.0731      1.00000
      3      -8.6400      1.00000
      4      -6.7438      1.00000
      5      -4.3320      1.00000
      6      -1.5759      1.00000
      7       1.5882      1.00000
      8       4.6608     -0.00000
      9       5.4299     -0.00000
     10       7.9375     -0.00000
     11       8.0074     -0.00000
     12      12.0475      0.00000
     13      12.0510      0.00000
     14      16.1952      0.00000
     15      16.3873      0.00000
     16      16.5980      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5537      1.00000
      2      -9.7013      1.00000
      3      -8.2669      1.00000
      4      -6.3665      1.00000
      5      -3.9471      1.00000
      6      -1.1996      1.00000
      7       1.9674      1.00000
      8       4.9835     -0.00000
      9       5.7393     -0.00000
     10       8.2325     -0.00000
     11       8.2969     -0.00000
     12      11.8481      0.00000
     13      12.1624      0.00000
     14      12.2860      0.00000
     15      12.8694      0.00000
     16      13.6250      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5537      1.00000
      2      -9.7013      1.00000
      3      -8.2669      1.00000
      4      -6.3665      1.00000
      5      -3.9471      1.00000
      6      -1.1996      1.00000
      7       1.9674      1.00000
      8       4.9835     -0.00000
      9       5.7393     -0.00000
     10       8.2322     -0.00000
     11       8.2970     -0.00000
     12      11.8485      0.00000
     13      12.1760      0.00000
     14      12.2807      0.00000
     15      12.8117      0.00000
     16      13.6847      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5537      1.00000
      2      -9.7013      1.00000
      3      -8.2669      1.00000
      4      -6.3665      1.00000
      5      -3.9471      1.00000
      6      -1.1996      1.00000
      7       1.9674      1.00000
      8       4.9835     -0.00000
      9       5.7393     -0.00000
     10       8.2325     -0.00000
     11       8.2969     -0.00000
     12      11.8497      0.00000
     13      12.1869      0.00000
     14      12.2468      0.00000
     15      12.9081      0.00000
     16      13.9231      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4410      1.00000
      2      -8.5853      1.00000
      3      -7.1470      1.00000
      4      -5.2348      1.00000
      5      -2.7969      1.00000
      6      -0.0772      1.00000
      7       3.0529      0.83971
      8       5.8094     -0.00000
      9       6.6143     -0.00000
     10       7.2865     -0.00000
     11       7.8524     -0.00000
     12       9.0807      0.00000
     13       9.1684      0.00000
     14       9.4399      0.00000
     15      10.7421      0.00000
     16      12.7686      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4410      1.00000
      2      -8.5853      1.00000
      3      -7.1470      1.00000
      4      -5.2348      1.00000
      5      -2.7969      1.00000
      6      -0.0772      1.00000
      7       3.0530      0.83966
      8       5.8094     -0.00000
      9       6.6143     -0.00000
     10       7.2865     -0.00000
     11       7.8524     -0.00000
     12       9.0803      0.00000
     13       9.1673      0.00000
     14       9.4428      0.00000
     15      10.7338      0.00000
     16      12.7003      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4410      1.00000
      2      -8.5853      1.00000
      3      -7.1470      1.00000
      4      -5.2348      1.00000
      5      -2.7969      1.00000
      6      -0.0772      1.00000
      7       3.0529      0.83970
      8       5.8095     -0.00000
      9       6.6143     -0.00000
     10       7.2867     -0.00000
     11       7.8524     -0.00000
     12       9.0815      0.00000
     13       9.2089      0.00000
     14       9.4066      0.00000
     15      10.7616      0.00000
     16      12.6711      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5833      1.00000
      2      -6.7217      1.00000
      3      -5.2795      1.00000
      4      -3.3558      1.00000
      5      -0.9263      1.00000
      6       1.5840      1.00000
      7       2.5360      1.00008
      8       3.4539     -0.02482
      9       4.7544     -0.00000
     10       5.1198     -0.00000
     11       6.5295     -0.00000
     12       7.6902     -0.00000
     13       8.2651      0.00000
     14       8.7239      0.00000
     15      10.5516      0.00000
     16      10.8086      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5833      1.00000
      2      -6.7217      1.00000
      3      -5.2795      1.00000
      4      -3.3558      1.00000
      5      -0.9263      1.00000
      6       1.5841      1.00000
      7       2.5360      1.00008
      8       3.4538     -0.02483
      9       4.7543     -0.00000
     10       5.1200     -0.00000
     11       6.5295     -0.00000
     12       7.6905     -0.00000
     13       8.3754      0.00000
     14       8.7664      0.00000
     15      10.5681      0.00000
     16      10.6104      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5833      1.00000
      2      -6.7217      1.00000
      3      -5.2795      1.00000
      4      -3.3558      1.00000
      5      -0.9263      1.00000
      6       1.5841      1.00000
      7       2.5360      1.00008
      8       3.4538     -0.02483
      9       4.7543     -0.00000
     10       5.1197     -0.00000
     11       6.5295     -0.00000
     12       7.6911     -0.00000
     13       8.2585      0.00000
     14       8.7158      0.00000
     15      10.5923      0.00000
     16      10.7652      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1067      1.00000
      3      -2.6827      1.00000
      4      -1.6263      1.00000
      5      -1.0027      1.00000
      6      -0.6229      1.00000
      7       0.7532      1.00000
      8       1.9992      1.00000
      9       2.8091      1.02018
     10       4.4092     -0.00000
     11       5.1041     -0.00000
     12       7.2467     -0.00000
     13       7.5683      0.00000
     14       9.7955      0.00000
     15      10.1119      0.00000
     16      10.2130      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1067      1.00000
      3      -2.6827      1.00000
      4      -1.6263      1.00000
      5      -1.0026      1.00000
      6      -0.6228      1.00000
      7       0.7532      1.00000
      8       1.9992      1.00000
      9       2.8090      1.02017
     10       4.4092     -0.00000
     11       5.1042     -0.00000
     12       7.2465     -0.00000
     13       7.5271      0.00000
     14       9.9410      0.00000
     15      10.0885      0.00000
     16      10.1053      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1067      1.00000
      3      -2.6827      1.00000
      4      -1.6263      1.00000
      5      -1.0026      1.00000
      6      -0.6229      1.00000
      7       0.7532      1.00000
      8       1.9992      1.00000
      9       2.8091      1.02018
     10       4.4092     -0.00000
     11       5.1041     -0.00000
     12       7.2460     -0.00000
     13       7.5326      0.00000
     14       9.7578      0.00000
     15      10.0841      0.00000
     16      10.3176      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5203      1.00000
      4      -5.6119      1.00000
      5      -3.1793      1.00000
      6      -0.4492      1.00000
      7       2.7052      1.00419
      8       5.5996     -0.00000
      9       6.3499     -0.00000
     10       8.7132      0.00000
     11       8.7322      0.00000
     12       9.8824      0.00000
     13      10.0322      0.00000
     14      10.3438      0.00000
     15      10.4545      0.00000
     16      11.7901      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5203      1.00000
      4      -5.6119      1.00000
      5      -3.1793      1.00000
      6      -0.4492      1.00000
      7       2.7052      1.00419
      8       5.5996     -0.00000
      9       6.3499     -0.00000
     10       8.7131      0.00000
     11       8.7324      0.00000
     12       9.8826      0.00000
     13      10.0008      0.00000
     14      10.2972      0.00000
     15      10.5354      0.00000
     16      12.0225      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5203      1.00000
      4      -5.6119      1.00000
      5      -3.1793      1.00000
      6      -0.4492      1.00000
      7       2.7052      1.00419
      8       5.5996     -0.00000
      9       6.3499     -0.00000
     10       8.7135      0.00000
     11       8.7325      0.00000
     12       9.8831      0.00000
     13      10.0296      0.00000
     14      10.3850      0.00000
     15      10.4113      0.00000
     16      11.3678      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0263      1.00000
      4      -4.1047      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9270     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8938     -0.00000
     11       7.1739     -0.00000
     12       7.7831     -0.00000
     13       8.0766      0.00000
     14       8.6040      0.00000
     15       9.5028      0.00000
     16       9.9670      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0263      1.00000
      4      -4.1047      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9270     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8949     -0.00000
     11       7.1747     -0.00000
     12       7.8063     -0.00000
     13       8.1039      0.00000
     14       8.8266      0.00000
     15       8.8787      0.00000
     16       9.9892      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0263      1.00000
      4      -4.1047      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9270     -0.00000
      8       5.0790     -0.00000
      9       5.9108     -0.00000
     10       6.8937     -0.00000
     11       7.1737     -0.00000
     12       7.7886     -0.00000
     13       8.0482      0.00000
     14       8.6232      0.00000
     15       9.9018      0.00000
     16      10.0797      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0263      1.00000
      4      -4.1047      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9270     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8944     -0.00000
     11       7.1738     -0.00000
     12       7.7786     -0.00000
     13       8.0842      0.00000
     14       9.0265      0.00000
     15       9.7184      0.00000
     16       9.9399      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0263      1.00000
      4      -4.1047      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9270     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8945     -0.00000
     11       7.1743     -0.00000
     12       7.8038     -0.00000
     13       8.1098      0.00000
     14       8.5809      0.00000
     15       9.9064      0.00000
     16       9.9757      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0263      1.00000
      4      -4.1047      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9270     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8938     -0.00000
     11       7.1739     -0.00000
     12       7.7881     -0.00000
     13       8.0743      0.00000
     14       8.6859      0.00000
     15       9.6938      0.00000
     16       9.8276      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98374
      9       3.4816     -0.01865
     10       4.8285     -0.00000
     11       6.1026     -0.00000
     12       6.8208     -0.00000
     13       7.3344      0.00000
     14       8.1861      0.00000
     15       8.8765      0.00000
     16       9.2618      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6834      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98381
      9       3.4815     -0.01867
     10       4.8284     -0.00000
     11       6.1023     -0.00000
     12       6.8207     -0.00000
     13       7.3851      0.00000
     14       8.5874      0.00000
     15       8.7704      0.00000
     16       9.3171      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2810      1.00000
      6       0.6834      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98383
      9       3.4815     -0.01866
     10       4.8284     -0.00000
     11       6.1025     -0.00000
     12       6.8206     -0.00000
     13       7.3421      0.00000
     14       8.4464      0.00000
     15       8.9868      0.00000
     16       9.0016      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98373
      9       3.4816     -0.01864
     10       4.8285     -0.00000
     11       6.1025     -0.00000
     12       6.8206     -0.00000
     13       7.3336      0.00000
     14       8.4339      0.00000
     15       8.6572      0.00000
     16       9.3103      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6834      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98377
      9       3.4815     -0.01866
     10       4.8284     -0.00000
     11       6.1025     -0.00000
     12       6.8206     -0.00000
     13       7.6311      0.00000
     14       8.0799      0.00000
     15       8.8567      0.00000
     16       9.1416      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6834      1.00000
      7       1.6651      1.00000
      8       2.9857      0.98377
      9       3.4815     -0.01868
     10       4.8284     -0.00000
     11       6.1024     -0.00000
     12       6.8206     -0.00000
     13       7.2765      0.00000
     14       8.3184      0.00000
     15       8.8808      0.00000
     16       9.3210      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1183      1.00000
      2      -3.0951      1.00000
      3      -2.2592      1.00000
      4      -2.2364      1.00000
      5      -1.0762      1.00000
      6      -0.6705      1.00000
      7       0.9228      1.00000
      8       1.6621      1.00000
      9       3.6088     -0.00232
     10       3.7597     -0.00006
     11       5.7640     -0.00000
     12       6.2341     -0.00000
     13       6.8254      0.00000
     14       7.6052      0.00000
     15       8.8333      0.00000
     16       9.1416      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1183      1.00000
      2      -3.0951      1.00000
      3      -2.2591      1.00000
      4      -2.2364      1.00000
      5      -1.0761      1.00000
      6      -0.6706      1.00000
      7       0.9228      1.00000
      8       1.6621      1.00000
      9       3.6088     -0.00232
     10       3.7596     -0.00006
     11       5.7636     -0.00000
     12       6.2343     -0.00000
     13       6.7955      0.00000
     14       7.6363      0.00000
     15       8.8559      0.00000
     16       8.9107      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1183      1.00000
      2      -3.0951      1.00000
      3      -2.2591      1.00000
      4      -2.2364      1.00000
      5      -1.0762      1.00000
      6      -0.6706      1.00000
      7       0.9228      1.00000
      8       1.6621      1.00000
      9       3.6088     -0.00232
     10       3.7596     -0.00006
     11       5.7641     -0.00000
     12       6.2343     -0.00000
     13       6.8331      0.00000
     14       7.6246      0.00000
     15       8.8128      0.00000
     16       9.3046      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4667      1.00000
      2      -5.6005      1.00000
      3      -4.1588      1.00000
      4      -2.2343      1.00000
      5       0.1531      1.00000
      6       2.5153      1.00004
      7       3.4170     -0.03255
      8       3.7324     -0.00012
      9       4.4461     -0.00000
     10       4.5174     -0.00000
     11       5.5102     -0.00000
     12       5.8868     -0.00000
     13       6.5889      0.00000
     14       7.2732      0.00000
     15       8.0307      0.00000
     16       9.0747      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4667      1.00000
      2      -5.6005      1.00000
      3      -4.1588      1.00000
      4      -2.2343      1.00000
      5       0.1531      1.00000
      6       2.5153      1.00004
      7       3.4170     -0.03254
      8       3.7323     -0.00012
      9       4.4460     -0.00000
     10       4.5174     -0.00000
     11       5.5101     -0.00000
     12       5.8868     -0.00000
     13       6.4821      0.00000
     14       7.5283      0.00000
     15       7.9102      0.00000
     16       9.0733      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4667      1.00000
      2      -5.6005      1.00000
      3      -4.1588      1.00000
      4      -2.2343      1.00000
      5       0.1531      1.00000
      6       2.5153      1.00004
      7       3.4169     -0.03255
      8       3.7323     -0.00012
      9       4.4461     -0.00000
     10       4.5174     -0.00000
     11       5.5101     -0.00000
     12       5.8869     -0.00000
     13       6.6544      0.00000
     14       7.3776      0.00000
     15       8.4685      0.00000
     16       8.6594      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0884      1.00000
      6       0.4605      1.00000
      7       1.8169      1.00000
      8       2.5419      1.00009
      9       2.9428      1.02417
     10       3.4876     -0.01718
     11       4.1696     -0.00000
     12       5.2893     -0.00000
     13       5.6039      0.00000
     14       6.4353      0.00000
     15       7.1425      0.00000
     16       8.5361      0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9428      1.02422
     10       3.4875     -0.01721
     11       4.1695     -0.00000
     12       5.2895     -0.00000
     13       5.6487      0.00000
     14       6.4900      0.00000
     15       7.0322      0.00000
     16       8.3209      0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02425
     10       3.4876     -0.01719
     11       4.1696     -0.00000
     12       5.2895     -0.00000
     13       5.6252      0.00000
     14       6.5173      0.00000
     15       7.0281      0.00000
     16       8.3829      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0884      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9428      1.02420
     10       3.4876     -0.01719
     11       4.1695     -0.00000
     12       5.2893     -0.00000
     13       5.6794      0.00000
     14       6.4265      0.00000
     15       7.0555      0.00000
     16       8.3839      0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0884      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9428      1.02418
     10       3.4875     -0.01720
     11       4.1695     -0.00000
     12       5.2894     -0.00000
     13       5.6036      0.00000
     14       6.4450      0.00000
     15       7.1016      0.00000
     16       8.4304      0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5725      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02424
     10       3.4875     -0.01720
     11       4.1696     -0.00000
     12       5.2893     -0.00000
     13       5.6334      0.00000
     14       6.4477      0.00000
     15       7.0709      0.00000
     16       8.3325      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9141      1.00000
      2      -0.9140      1.00000
      3      -0.8476      1.00000
      4      -0.0565      1.00000
      5      -0.0346      1.00000
      6      -0.0345      1.00000
      7       1.0399      1.00000
      8       1.0401      1.00000
      9       1.7697      1.00000
     10       2.7002      1.00390
     11       4.1218     -0.00000
     12       4.1219     -0.00000
     13       6.0206      0.00000
     14       6.0233      0.00000
     15       6.0409      0.00000
     16       8.0083      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
  8.065  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.768   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.768   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.980 -61.943  -0.000  -0.020   0.001   0.000  -0.032  -0.000
-61.943  33.084   0.000   0.001  -0.000  -0.000   0.019   0.000
 -0.000   0.000   2.095   0.000  -0.000  -0.325  -0.000   0.000
 -0.020   0.001   0.000   1.718  -0.000  -0.000  -0.264   0.000
  0.001  -0.000  -0.000  -0.000   2.095   0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
 -0.032   0.019  -0.000  -0.264   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.325  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.004   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.004  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.1165: real time    126.0061
    FORNL :  cpu time      0.4316: real time      0.4367
    FORCOR:  cpu time      1.9670: real time      1.9776
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.757E-03 -.968E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.756E-03 0.195E-03 -.135E+01
   -.523E-03 -.218E-03 0.913E+02   -.299E-14 0.229E-14 -.913E+02   0.483E-03 0.182E-03 0.739E-01
   0.403E-04 -.245E-03 0.111E-02   -.135E-12 -.815E-13 0.581E-11   -.117E-04 0.287E-03 -.139E-02
   -.649E-04 -.225E-04 -.913E+02   0.132E-12 0.810E-13 0.913E+02   0.320E-04 0.194E-04 -.743E-01
   0.214E-03 -.482E-03 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.238E-03 0.553E-03 0.135E+01
 -----------------------------------------------------------------------------------------------
   0.447E-03 -.112E-02 0.197E-02   -.971E-14 0.313E-14 -.568E-13   -.490E-03 0.124E-02 -.241E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000027      0.000067     -0.157542
      0.00000      0.00000      2.33311        -0.000038     -0.000070      0.082154
      1.42873      0.82488      4.66621         0.000039      0.000007     -0.000109
      2.85746      1.64976      6.99932        -0.000021     -0.000034     -0.081806
      0.00000      0.00000      9.33242        -0.000008      0.000031      0.157303
 -----------------------------------------------------------------------------------
    total drift:                               -0.000061      0.000152     -0.000522


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.79888906 eV

  energy  without entropy=      -13.81008426  energy(sigma->0) =      -13.80262079
 


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


    POTLOK:  cpu time      1.9602: real time      1.9712


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.152E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2571: real time      1.5630
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0494: real time      0.0496
    POTLOK:  cpu time      1.9688: real time      1.9803
    EDDIAG:  cpu time    181.6673: real time    183.1902
    CHARGE:  cpu time      0.1715: real time      0.1730
 writing wavefunctions
     LOOP+:  cpu time   6017.5869: real time   6067.0646


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


    POTLOK:  cpu time      0.7235: real time      0.7293
    SETDIJ:  cpu time      1.2377: real time      1.2434
    TRIAL :  cpu time    182.2169: real time    183.6943
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    184.3586: real time    185.8496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4740185E-03  (-0.1605898E-02)
 number of electron      15.0000000 magnetization      -0.0000038
 augmentation part       -0.0007495 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.55844932
  -exchange      EXHF   =        33.30304525
  -V(xc)+E(xc)   XCENC  =       -83.53719922
  PAW double counting   =    100994.96445904  -100894.00885160
  entropy T*S    EENTRO =         0.01095865
  eigenvalues    EBANDS =       -35.15426593
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79840573 eV

  energy without entropy =      -13.80936439  energy(sigma->0) =      -13.80205862
  exchange ACFDT corr.  =         0.00216705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2404: real time      1.2459
    TRIAL :  cpu time    181.4951: real time    183.0062
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    183.6317: real time    185.1556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6474506E-03  (-0.1665541E-02)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0007486 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.24121182
  -exchange      EXHF   =        33.30075004
  -V(xc)+E(xc)   XCENC  =       -83.53803547
  PAW double counting   =    100993.44375185  -100892.48812280
  entropy T*S    EENTRO =         0.01090041
  eigenvalues    EBANDS =       -35.46895752
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79905318 eV

  energy without entropy =      -13.80995360  energy(sigma->0) =      -13.80268665
  exchange ACFDT corr.  =         0.00212392  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2427: real time      1.2483
    TRIAL :  cpu time    181.4842: real time    182.9823
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.6237: real time    185.1348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6574488E-03  (-0.5930193E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0007528 magnetization      -0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.01913245
  -exchange      EXHF   =        33.29872070
  -V(xc)+E(xc)   XCENC  =       -83.53878784
  PAW double counting   =    100995.05038813  -100894.09470943
  entropy T*S    EENTRO =         0.01089747
  eigenvalues    EBANDS =       -35.68890404
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79971063 eV

  energy without entropy =      -13.81060810  energy(sigma->0) =      -13.80334312
  exchange ACFDT corr.  =         0.00209270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2395: real time      1.2448
    TRIAL :  cpu time    181.2556: real time    182.7614
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.3924: real time    184.9108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2968674E-03  (-0.1282220E-03)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0007587 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.00584904
  -exchange      EXHF   =        33.29806158
  -V(xc)+E(xc)   XCENC  =       -83.53906248
  PAW double counting   =    100999.33768962  -100898.38205555
  entropy T*S    EENTRO =         0.01092079
  eigenvalues    EBANDS =       -35.70150298
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80000750 eV

  energy without entropy =      -13.81092829  energy(sigma->0) =      -13.80364776
  exchange ACFDT corr.  =         0.00208926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7279
    SETDIJ:  cpu time      1.2401: real time      1.2457
    TRIAL :  cpu time    181.3701: real time    182.8718
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.5076: real time    185.0222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9032931E-04  (-0.1400392E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0007633 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.07146519
  -exchange      EXHF   =        33.29837557
  -V(xc)+E(xc)   XCENC  =       -83.53899564
  PAW double counting   =    101004.38903884  -100903.43352747
  entropy T*S    EENTRO =         0.01094058
  eigenvalues    EBANDS =       -35.63625861
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80009783 eV

  energy without entropy =      -13.81103841  energy(sigma->0) =      -13.80374469
  exchange ACFDT corr.  =         0.00210052  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2407: real time      1.2459
    TRIAL :  cpu time    182.2740: real time    183.7781
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    184.4124: real time    185.9287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5742538E-04  (-0.1177387E-03)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0007656 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.10943735
  -exchange      EXHF   =        33.29894809
  -V(xc)+E(xc)   XCENC  =       -83.53882774
  PAW double counting   =    101009.79604373  -100908.84062183
  entropy T*S    EENTRO =         0.01095011
  eigenvalues    EBANDS =       -35.59901461
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80015525 eV

  energy without entropy =      -13.81110537  energy(sigma->0) =      -13.80380529
  exchange ACFDT corr.  =         0.00211107  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7273
    SETDIJ:  cpu time      1.2389: real time      1.2444
    TRIAL :  cpu time    181.5570: real time    183.0550
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.6927: real time    185.2035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4784508E-04  (-0.4261684E-04)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0007652 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.11954582
  -exchange      EXHF   =        33.29941660
  -V(xc)+E(xc)   XCENC  =       -83.53868019
  PAW double counting   =    101016.37728282  -100915.42190516
  entropy T*S    EENTRO =         0.01095403
  eigenvalues    EBANDS =       -35.58953534
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80020310 eV

  energy without entropy =      -13.81115713  energy(sigma->0) =      -13.80385444
  exchange ACFDT corr.  =         0.00211663  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7277
    SETDIJ:  cpu time      1.2407: real time      1.2459
    TRIAL :  cpu time    181.7555: real time    183.2593
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.8931: real time    185.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2475109E-04  (-0.1336842E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0007629 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.13273374
  -exchange      EXHF   =        33.29971830
  -V(xc)+E(xc)   XCENC  =       -83.53858493
  PAW double counting   =    101024.62224841  -100923.66690162
  entropy T*S    EENTRO =         0.01095347
  eigenvalues    EBANDS =       -35.57674219
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80022785 eV

  energy without entropy =      -13.81118133  energy(sigma->0) =      -13.80387901
  exchange ACFDT corr.  =         0.00211899  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7273
    SETDIJ:  cpu time      1.2408: real time      1.2464
    TRIAL :  cpu time    181.9463: real time    183.4421
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    184.0834: real time    185.5923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013748E-04  (-0.1355738E-04)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0007595 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.14829687
  -exchange      EXHF   =        33.29982517
  -V(xc)+E(xc)   XCENC  =       -83.53855382
  PAW double counting   =    101033.82407318  -100932.86871534
  entropy T*S    EENTRO =         0.01094804
  eigenvalues    EBANDS =       -35.56133768
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80023799 eV

  energy without entropy =      -13.81118603  energy(sigma->0) =      -13.80388734
  exchange ACFDT corr.  =         0.00211863  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7280
    SETDIJ:  cpu time      1.2383: real time      1.2435
    TRIAL :  cpu time    181.9019: real time    183.3907
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    184.0380: real time    185.5398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6591872E-05  (-0.1045736E-04)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0007556 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.14987841
  -exchange      EXHF   =        33.29976972
  -V(xc)+E(xc)   XCENC  =       -83.53857819
  PAW double counting   =    101042.82137877  -100941.86600013
  entropy T*S    EENTRO =         0.01094014
  eigenvalues    EBANDS =       -35.55969827
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80024458 eV

  energy without entropy =      -13.81118472  energy(sigma->0) =      -13.80389129
  exchange ACFDT corr.  =         0.00211565  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2389: real time      1.2444
    TRIAL :  cpu time    182.2870: real time    183.7761
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    181.2905: real time    182.8014
    CHARGE:  cpu time      0.1716: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    365.7141: real time    368.7269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5195150E-05  (-0.4154335E-05)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0007523 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042964
  -Hartree energ DENC   =      -703.13733968
  -exchange      EXHF   =        33.29958327
  -V(xc)+E(xc)   XCENC  =       -83.53862349
  PAW double counting   =    101051.11284029  -100950.15745996
  entropy T*S    EENTRO =         0.01093388
  eigenvalues    EBANDS =       -35.57207697
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80024978 eV

  energy without entropy =      -13.81118366  energy(sigma->0) =      -13.80389440
  exchange ACFDT corr.  =         0.00211149  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9757


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8333       2 -69.8668       3 -69.7502       4 -69.8796       5 -69.8469
 
 
 
 E-fermi :   3.1433     XC(G=0):  -5.1172     alpha+bet : -8.9779

 Fermi energy:         3.1432838039

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9230      1.00000
      2     -10.0608      1.00000
      3      -8.6339      1.00000
      4      -6.7500      1.00000
      5      -4.3359      1.00000
      6      -1.5783      1.00000
      7       1.5847      1.00000
      8       4.6514     -0.00000
      9       5.4285     -0.00000
     10       7.9355     -0.00000
     11       8.0031     -0.00000
     12      11.9067      0.00000
     13      12.1849      0.00000
     14      16.0515      0.00000
     15      16.2946      0.00000
     16      16.6999      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5522      1.00000
      2      -9.6890      1.00000
      3      -8.2607      1.00000
      4      -6.3727      1.00000
      5      -3.9511      1.00000
      6      -1.2020      1.00000
      7       1.9638      1.00000
      8       4.9742     -0.00000
      9       5.7379     -0.00000
     10       8.2302     -0.00000
     11       8.2925     -0.00000
     12      11.8214      0.00000
     13      12.1341      0.00000
     14      12.2880      0.00000
     15      12.8815      0.00000
     16      13.7723      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5522      1.00000
      2      -9.6890      1.00000
      3      -8.2607      1.00000
      4      -6.3727      1.00000
      5      -3.9511      1.00000
      6      -1.2020      1.00000
      7       1.9638      1.00000
      8       4.9742     -0.00000
      9       5.7379     -0.00000
     10       8.2302     -0.00000
     11       8.2925     -0.00000
     12      11.8213      0.00000
     13      12.1343      0.00000
     14      12.2873      0.00000
     15      12.8751      0.00000
     16      13.7545      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5522      1.00000
      2      -9.6890      1.00000
      3      -8.2607      1.00000
      4      -6.3727      1.00000
      5      -3.9511      1.00000
      6      -1.2020      1.00000
      7       1.9638      1.00000
      8       4.9742     -0.00000
      9       5.7379     -0.00000
     10       8.2302     -0.00000
     11       8.2925     -0.00000
     12      11.8212      0.00000
     13      12.1336      0.00000
     14      12.2882      0.00000
     15      12.8752      0.00000
     16      13.6832      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4394      1.00000
      2      -8.5728      1.00000
      3      -7.1406      1.00000
      4      -5.2410      1.00000
      5      -2.8009      1.00000
      6      -0.0797      1.00000
      7       3.0495      0.85232
      8       5.8022     -0.00000
      9       6.6112     -0.00000
     10       7.2852     -0.00000
     11       7.8642     -0.00000
     12       9.0644      0.00000
     13       9.1764      0.00000
     14       9.4483      0.00000
     15      10.7227      0.00000
     16      12.6031      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4394      1.00000
      2      -8.5728      1.00000
      3      -7.1406      1.00000
      4      -5.2410      1.00000
      5      -2.8009      1.00000
      6      -0.0797      1.00000
      7       3.0495      0.85233
      8       5.8022     -0.00000
      9       6.6112     -0.00000
     10       7.2852     -0.00000
     11       7.8642     -0.00000
     12       9.0645      0.00000
     13       9.1769      0.00000
     14       9.4479      0.00000
     15      10.7226      0.00000
     16      12.2281      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4394      1.00000
      2      -8.5728      1.00000
      3      -7.1406      1.00000
      4      -5.2410      1.00000
      5      -2.8009      1.00000
      6      -0.0797      1.00000
      7       3.0495      0.85233
      8       5.8022     -0.00000
      9       6.6112     -0.00000
     10       7.2852     -0.00000
     11       7.8642     -0.00000
     12       9.0645      0.00000
     13       9.1765      0.00000
     14       9.4484      0.00000
     15      10.7227      0.00000
     16      12.1126      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5816      1.00000
      2      -6.7090      1.00000
      3      -5.2728      1.00000
      4      -3.3619      1.00000
      5      -0.9300      1.00000
      6       1.5828      1.00000
      7       2.5367      1.00008
      8       3.4652     -0.02265
      9       4.7619     -0.00000
     10       5.1171     -0.00000
     11       6.5239     -0.00000
     12       7.6768     -0.00000
     13       8.2294     -0.00000
     14       8.7068      0.00000
     15      10.5329      0.00000
     16      10.8407      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5816      1.00000
      2      -6.7090      1.00000
      3      -5.2728      1.00000
      4      -3.3619      1.00000
      5      -0.9300      1.00000
      6       1.5828      1.00000
      7       2.5367      1.00008
      8       3.4652     -0.02265
      9       4.7619     -0.00000
     10       5.1171     -0.00000
     11       6.5239     -0.00000
     12       7.6768     -0.00000
     13       8.2294     -0.00000
     14       8.7071      0.00000
     15      10.5269      0.00000
     16      10.8393      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5816      1.00000
      2      -6.7090      1.00000
      3      -5.2728      1.00000
      4      -3.3619      1.00000
      5      -0.9300      1.00000
      6       1.5828      1.00000
      7       2.5367      1.00008
      8       3.4652     -0.02265
      9       4.7619     -0.00000
     10       5.1171     -0.00000
     11       6.5239     -0.00000
     12       7.6768     -0.00000
     13       8.2297     -0.00000
     14       8.7071      0.00000
     15      10.5384      0.00000
     16      10.8643      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9707      1.00000
      2      -4.0935      1.00000
      3      -2.6753      1.00000
      4      -1.6246      1.00000
      5      -0.9999      1.00000
      6      -0.6171      1.00000
      7       0.7577      1.00000
      8       1.9961      1.00000
      9       2.8042      1.01869
     10       4.4076     -0.00000
     11       5.1001     -0.00000
     12       7.2403     -0.00000
     13       7.5021     -0.00000
     14       9.7148      0.00000
     15      10.0574      0.00000
     16      10.3668      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9707      1.00000
      2      -4.0935      1.00000
      3      -2.6753      1.00000
      4      -1.6246      1.00000
      5      -0.9999      1.00000
      6      -0.6171      1.00000
      7       0.7577      1.00000
      8       1.9961      1.00000
      9       2.8042      1.01870
     10       4.4077     -0.00000
     11       5.1001     -0.00000
     12       7.2403     -0.00000
     13       7.5021     -0.00000
     14       9.7116      0.00000
     15      10.0687      0.00000
     16      10.3646      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9707      1.00000
      2      -4.0935      1.00000
      3      -2.6753      1.00000
      4      -1.6246      1.00000
      5      -0.9999      1.00000
      6      -0.6171      1.00000
      7       0.7577      1.00000
      8       1.9961      1.00000
      9       2.8042      1.01869
     10       4.4077     -0.00000
     11       5.1001     -0.00000
     12       7.2403     -0.00000
     13       7.5021     -0.00000
     14       9.7160      0.00000
     15      10.0450      0.00000
     16      10.3624      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00387
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8731      0.00000
     13       9.9489      0.00000
     14      10.3462      0.00000
     15      10.5043      0.00000
     16      11.5077      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00387
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8732      0.00000
     13       9.9509      0.00000
     14      10.3449      0.00000
     15      10.5074      0.00000
     16      11.6659      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00387
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8731      0.00000
     13       9.9568      0.00000
     14      10.3478      0.00000
     15      10.5050      0.00000
     16      11.9870      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6260     -0.00000
     13       8.2058     -0.00000
     14       8.5691     -0.00000
     15       9.0304      0.00000
     16      10.1901      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6257     -0.00000
     13       8.2035     -0.00000
     14       8.5783     -0.00000
     15       9.4519      0.00000
     16      10.1553      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6258     -0.00000
     13       8.2037     -0.00000
     14       8.5837      0.00000
     15       9.0479      0.00000
     16      10.0857      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6256     -0.00000
     13       8.2039     -0.00000
     14       8.5779     -0.00000
     15       9.0775      0.00000
     16      10.2086      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6260     -0.00000
     13       8.2036     -0.00000
     14       8.5932      0.00000
     15       9.2291      0.00000
     16      10.1010      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6256     -0.00000
     13       8.2042     -0.00000
     14       8.5940      0.00000
     15       9.1967      0.00000
     16      10.1489      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97935
      9       3.4818     -0.01894
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2644     -0.00000
     14       8.1145     -0.00000
     15       8.8262      0.00000
     16       9.4477      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6861      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97937
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2618     -0.00000
     14       8.1156     -0.00000
     15       8.8394      0.00000
     16       9.4460      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6861      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97934
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2652     -0.00000
     14       8.2773     -0.00000
     15       8.8626      0.00000
     16       9.4595      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97935
      9       3.4818     -0.01894
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2614     -0.00000
     14       8.1158     -0.00000
     15       8.8458      0.00000
     16       9.4640      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97935
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2644     -0.00000
     14       8.1644     -0.00000
     15       8.9244      0.00000
     16       9.4614      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6861      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97937
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2616     -0.00000
     14       8.1176     -0.00000
     15       8.8304      0.00000
     16       9.4626      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1160      1.00000
      2      -3.0940      1.00000
      3      -2.2439      1.00000
      4      -2.2251      1.00000
      5      -1.0678      1.00000
      6      -0.6644      1.00000
      7       0.9168      1.00000
      8       1.6566      1.00000
      9       3.6062     -0.00255
     10       3.7563     -0.00006
     11       5.7614     -0.00000
     12       6.2321     -0.00000
     13       6.7832     -0.00000
     14       7.5920     -0.00000
     15       8.8424      0.00000
     16       8.8902      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1160      1.00000
      2      -3.0940      1.00000
      3      -2.2439      1.00000
      4      -2.2251      1.00000
      5      -1.0678      1.00000
      6      -0.6644      1.00000
      7       0.9168      1.00000
      8       1.6566      1.00000
      9       3.6062     -0.00255
     10       3.7563     -0.00006
     11       5.7615     -0.00000
     12       6.2321     -0.00000
     13       6.7833     -0.00000
     14       7.5923     -0.00000
     15       8.8394      0.00000
     16       8.9467      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1160      1.00000
      2      -3.0940      1.00000
      3      -2.2439      1.00000
      4      -2.2251      1.00000
      5      -1.0678      1.00000
      6      -0.6644      1.00000
      7       0.9168      1.00000
      8       1.6566      1.00000
      9       3.6062     -0.00255
     10       3.7563     -0.00006
     11       5.7615     -0.00000
     12       6.2321     -0.00000
     13       6.7832     -0.00000
     14       7.5923     -0.00000
     15       8.8407      0.00000
     16       8.9544      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5875      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4293     -0.00000
     14       7.3742     -0.00000
     15       8.0314     -0.00000
     16       9.0164      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5875      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4285     -0.00000
     14       7.3610     -0.00000
     15       8.1393     -0.00000
     16       9.1634      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5875      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4283     -0.00000
     14       7.3753     -0.00000
     15       8.2087     -0.00000
     16       9.1530      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02279
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0952     -0.00000
     16       8.3704     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5986     -0.00000
     14       6.4242     -0.00000
     15       7.0949     -0.00000
     16       8.4834     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5986     -0.00000
     14       6.4252     -0.00000
     15       7.0948     -0.00000
     16       8.3270     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1706     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0949     -0.00000
     16       8.3424     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02279
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0949     -0.00000
     16       8.3798     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0948     -0.00000
     16       8.3473     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9137      1.00000
      2      -0.9093      1.00000
      3      -0.8470      1.00000
      4      -0.0471      1.00000
      5      -0.0195      1.00000
      6      -0.0179      1.00000
      7       1.0452      1.00000
      8       1.0515      1.00000
      9       1.7737      1.00000
     10       2.6946      1.00337
     11       4.1093     -0.00000
     12       4.1222     -0.00000
     13       5.9950     -0.00000
     14       6.0013     -0.00000
     15       6.0409     -0.00000
     16       8.0539     -0.00000
 Fermi energy:         3.1432838039

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9230      1.00000
      2     -10.0608      1.00000
      3      -8.6339      1.00000
      4      -6.7500      1.00000
      5      -4.3359      1.00000
      6      -1.5783      1.00000
      7       1.5847      1.00000
      8       4.6514     -0.00000
      9       5.4285     -0.00000
     10       7.9355     -0.00000
     11       8.0031     -0.00000
     12      11.9069      0.00000
     13      12.1849      0.00000
     14      16.0718      0.00000
     15      16.1785      0.00000
     16      16.8569      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5522      1.00000
      2      -9.6890      1.00000
      3      -8.2607      1.00000
      4      -6.3727      1.00000
      5      -3.9511      1.00000
      6      -1.2020      1.00000
      7       1.9638      1.00000
      8       4.9742     -0.00000
      9       5.7379     -0.00000
     10       8.2302     -0.00000
     11       8.2925     -0.00000
     12      11.8212      0.00000
     13      12.1337      0.00000
     14      12.2882      0.00000
     15      12.8755      0.00000
     16      13.6833      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5522      1.00000
      2      -9.6890      1.00000
      3      -8.2607      1.00000
      4      -6.3727      1.00000
      5      -3.9511      1.00000
      6      -1.2020      1.00000
      7       1.9638      1.00000
      8       4.9742     -0.00000
      9       5.7379     -0.00000
     10       8.2302     -0.00000
     11       8.2925     -0.00000
     12      11.8212      0.00000
     13      12.1335      0.00000
     14      12.2869      0.00000
     15      12.8755      0.00000
     16      13.6943      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5522      1.00000
      2      -9.6890      1.00000
      3      -8.2607      1.00000
      4      -6.3727      1.00000
      5      -3.9511      1.00000
      6      -1.2020      1.00000
      7       1.9638      1.00000
      8       4.9742     -0.00000
      9       5.7379     -0.00000
     10       8.2302     -0.00000
     11       8.2925     -0.00000
     12      11.8213      0.00000
     13      12.1342      0.00000
     14      12.2880      0.00000
     15      12.8848      0.00000
     16      13.8096      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4394      1.00000
      2      -8.5728      1.00000
      3      -7.1406      1.00000
      4      -5.2410      1.00000
      5      -2.8009      1.00000
      6      -0.0797      1.00000
      7       3.0495      0.85240
      8       5.8022     -0.00000
      9       6.6112     -0.00000
     10       7.2852     -0.00000
     11       7.8642     -0.00000
     12       9.0645      0.00000
     13       9.1766      0.00000
     14       9.4477      0.00000
     15      10.7227      0.00000
     16      12.6140      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4394      1.00000
      2      -8.5728      1.00000
      3      -7.1406      1.00000
      4      -5.2410      1.00000
      5      -2.8009      1.00000
      6      -0.0797      1.00000
      7       3.0495      0.85239
      8       5.8022     -0.00000
      9       6.6112     -0.00000
     10       7.2852     -0.00000
     11       7.8642     -0.00000
     12       9.0644      0.00000
     13       9.1764      0.00000
     14       9.4476      0.00000
     15      10.7227      0.00000
     16      12.4906      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4394      1.00000
      2      -8.5728      1.00000
      3      -7.1406      1.00000
      4      -5.2410      1.00000
      5      -2.8009      1.00000
      6      -0.0797      1.00000
      7       3.0495      0.85239
      8       5.8022     -0.00000
      9       6.6112     -0.00000
     10       7.2852     -0.00000
     11       7.8642     -0.00000
     12       9.0644      0.00000
     13       9.1763      0.00000
     14       9.4474      0.00000
     15      10.7245      0.00000
     16      12.6562      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5816      1.00000
      2      -6.7090      1.00000
      3      -5.2728      1.00000
      4      -3.3619      1.00000
      5      -0.9300      1.00000
      6       1.5828      1.00000
      7       2.5367      1.00008
      8       3.4652     -0.02265
      9       4.7619     -0.00000
     10       5.1171     -0.00000
     11       6.5239     -0.00000
     12       7.6768     -0.00000
     13       8.2295     -0.00000
     14       8.7070      0.00000
     15      10.5363      0.00000
     16      10.8647      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5816      1.00000
      2      -6.7090      1.00000
      3      -5.2728      1.00000
      4      -3.3619      1.00000
      5      -0.9300      1.00000
      6       1.5828      1.00000
      7       2.5367      1.00008
      8       3.4652     -0.02266
      9       4.7619     -0.00000
     10       5.1171     -0.00000
     11       6.5239     -0.00000
     12       7.6768     -0.00000
     13       8.2295     -0.00000
     14       8.7068      0.00000
     15      10.5282      0.00000
     16      10.8472      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5816      1.00000
      2      -6.7090      1.00000
      3      -5.2728      1.00000
      4      -3.3619      1.00000
      5      -0.9300      1.00000
      6       1.5828      1.00000
      7       2.5367      1.00008
      8       3.4652     -0.02265
      9       4.7619     -0.00000
     10       5.1171     -0.00000
     11       6.5239     -0.00000
     12       7.6768     -0.00000
     13       8.2295     -0.00000
     14       8.7069      0.00000
     15      10.5318      0.00000
     16      10.8528      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9707      1.00000
      2      -4.0935      1.00000
      3      -2.6753      1.00000
      4      -1.6246      1.00000
      5      -0.9999      1.00000
      6      -0.6171      1.00000
      7       0.7577      1.00000
      8       1.9961      1.00000
      9       2.8042      1.01869
     10       4.4077     -0.00000
     11       5.1001     -0.00000
     12       7.2403     -0.00000
     13       7.5021     -0.00000
     14       9.7132      0.00000
     15      10.0786      0.00000
     16      10.3623      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9707      1.00000
      2      -4.0935      1.00000
      3      -2.6753      1.00000
      4      -1.6246      1.00000
      5      -0.9999      1.00000
      6      -0.6171      1.00000
      7       0.7577      1.00000
      8       1.9961      1.00000
      9       2.8042      1.01869
     10       4.4076     -0.00000
     11       5.1001     -0.00000
     12       7.2403     -0.00000
     13       7.5022     -0.00000
     14       9.7158      0.00000
     15      10.0555      0.00000
     16      10.3659      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9707      1.00000
      2      -4.0935      1.00000
      3      -2.6753      1.00000
      4      -1.6246      1.00000
      5      -0.9999      1.00000
      6      -0.6171      1.00000
      7       0.7577      1.00000
      8       1.9961      1.00000
      9       2.8042      1.01869
     10       4.4077     -0.00000
     11       5.1001     -0.00000
     12       7.2403     -0.00000
     13       7.5021     -0.00000
     14       9.7230      0.00000
     15      10.0645      0.00000
     16      10.3642      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00386
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8729      0.00000
     13       9.9513      0.00000
     14      10.3481      0.00000
     15      10.5058      0.00000
     16      11.7234      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00386
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8729      0.00000
     13       9.9523      0.00000
     14      10.3431      0.00000
     15      10.5078      0.00000
     16      11.8584      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00386
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8729      0.00000
     13       9.9518      0.00000
     14      10.3448      0.00000
     15      10.5111      0.00000
     16      11.3999      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6261     -0.00000
     13       8.2050     -0.00000
     14       8.5708     -0.00000
     15       9.0846      0.00000
     16      10.1937      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6265     -0.00000
     13       8.2072     -0.00000
     14       8.5701     -0.00000
     15       9.0187      0.00000
     16      10.1686      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6258     -0.00000
     13       8.2039     -0.00000
     14       8.6012      0.00000
     15       9.4589      0.00000
     16      10.1944      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6257     -0.00000
     13       8.2036     -0.00000
     14       8.5808     -0.00000
     15       9.8740      0.00000
     16      10.1545      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6259     -0.00000
     13       8.2048     -0.00000
     14       8.5810     -0.00000
     15       9.5510      0.00000
     16      10.1941      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6258     -0.00000
     13       8.2044     -0.00000
     14       8.6057      0.00000
     15       9.1816      0.00000
     16      10.1932      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2796      1.00000
      6       0.6861      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97932
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2623     -0.00000
     14       8.1174     -0.00000
     15       8.8195      0.00000
     16       9.4460      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97934
      9       3.4818     -0.01894
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2817     -0.00000
     14       8.2172     -0.00000
     15       8.9068      0.00000
     16       9.4351      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97934
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2625     -0.00000
     14       8.1220     -0.00000
     15       8.8586      0.00000
     16       9.4506      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2796      1.00000
      6       0.6861      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97932
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2621     -0.00000
     14       8.1225     -0.00000
     15       8.8440      0.00000
     16       9.4398      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2796      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97934
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2631     -0.00000
     14       8.1195     -0.00000
     15       8.8305      0.00000
     16       9.4599      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97933
      9       3.4818     -0.01894
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2619     -0.00000
     14       8.1155     -0.00000
     15       8.8723      0.00000
     16       9.4582      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1160      1.00000
      2      -3.0940      1.00000
      3      -2.2439      1.00000
      4      -2.2252      1.00000
      5      -1.0678      1.00000
      6      -0.6644      1.00000
      7       0.9168      1.00000
      8       1.6566      1.00000
      9       3.6062     -0.00255
     10       3.7563     -0.00006
     11       5.7614     -0.00000
     12       6.2321     -0.00000
     13       6.7832     -0.00000
     14       7.5922     -0.00000
     15       8.8401      0.00000
     16       9.0762      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1160      1.00000
      2      -3.0940      1.00000
      3      -2.2439      1.00000
      4      -2.2252      1.00000
      5      -1.0678      1.00000
      6      -0.6644      1.00000
      7       0.9168      1.00000
      8       1.6566      1.00000
      9       3.6062     -0.00255
     10       3.7563     -0.00006
     11       5.7614     -0.00000
     12       6.2321     -0.00000
     13       6.7833     -0.00000
     14       7.5928     -0.00000
     15       8.8412      0.00000
     16       8.9179      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1160      1.00000
      2      -3.0940      1.00000
      3      -2.2439      1.00000
      4      -2.2252      1.00000
      5      -1.0678      1.00000
      6      -0.6644      1.00000
      7       0.9168      1.00000
      8       1.6566      1.00000
      9       3.6062     -0.00255
     10       3.7563     -0.00006
     11       5.7615     -0.00000
     12       6.2321     -0.00000
     13       6.7832     -0.00000
     14       7.5939     -0.00000
     15       8.8458      0.00000
     16       9.3414      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5876      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4316     -0.00000
     14       7.3583     -0.00000
     15       8.0204     -0.00000
     16       9.0832      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5876      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4184     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4281     -0.00000
     14       7.3503     -0.00000
     15       8.0324     -0.00000
     16       9.1281      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5876      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4286     -0.00000
     14       7.3989     -0.00000
     15       8.1091     -0.00000
     16       9.0639      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8212      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02276
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0974     -0.00000
     16       8.5578     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8212      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0948     -0.00000
     16       8.3485     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8212      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02279
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0948     -0.00000
     16       8.3879     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8212      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02277
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0952     -0.00000
     16       8.3899     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8212      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02277
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0948     -0.00000
     16       8.4093     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8212      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0947     -0.00000
     16       8.3412     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9138      1.00000
      2      -0.9093      1.00000
      3      -0.8470      1.00000
      4      -0.0471      1.00000
      5      -0.0195      1.00000
      6      -0.0179      1.00000
      7       1.0452      1.00000
      8       1.0514      1.00000
      9       1.7737      1.00000
     10       2.6946      1.00338
     11       4.1093     -0.00000
     12       4.1222     -0.00000
     13       5.9949     -0.00000
     14       6.0012     -0.00000
     15       6.0409     -0.00000
     16       8.0418     -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
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.493   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.081 -61.999  -0.000  -0.036   0.000   0.000  -0.030  -0.000
-61.999  33.115   0.000   0.010  -0.000  -0.000   0.017   0.000
 -0.000   0.000   2.093   0.000  -0.000  -0.325  -0.000   0.000
 -0.036   0.010   0.000   1.718  -0.000  -0.000  -0.264   0.000
  0.000  -0.000  -0.000  -0.000   2.093   0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.030   0.017  -0.000  -0.264   0.000   0.000   0.041  -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  -0.000  -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
  0.000  -0.000  -0.000   0.000   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.2960: real time    126.1951
    FORNL :  cpu time      0.4306: real time      0.4356
    FORCOR:  cpu time      1.9619: real time      1.9730
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.236E-04 -.289E-04 0.183E+03   0.433E-13 0.275E-13 -.182E+03   -.213E-04 0.364E-04 -.133E+01
   -.263E-04 -.674E-05 0.913E+02   -.601E-15 -.718E-15 -.913E+02   0.191E-04 0.533E-05 0.795E-01
   -.101E-04 -.930E-05 -.614E-01   -.137E-12 -.757E-13 0.525E-01   0.127E-04 0.110E-04 -.674E-02
   0.358E-05 -.201E-04 -.916E+02   0.128E-12 0.763E-13 0.916E+02   -.966E-05 0.202E-04 -.341E-02
   -.222E-05 -.320E-04 -.182E+03   -.435E-13 -.242E-13 0.181E+03   0.384E-05 0.371E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   -.111E-04 -.102E-03 -.137E-01   -.971E-14 0.313E-14 0.000E+00   0.470E-05 0.110E-03 0.129E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000004      0.000005     -0.160647
      0.00000      0.00000      2.33311        -0.000006     -0.000004      0.084733
      1.42873      0.82488      4.66621         0.000003     -0.000001     -0.015213
      2.85746      1.64976      6.99537        -0.000004     -0.000003     -0.035233
      0.00000      0.00000      9.34001         0.000003      0.000003      0.126360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000012     -0.000401


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80024978 eV

  energy  without entropy=      -13.81118366  energy(sigma->0) =      -13.80389440
 
 d Force = 0.1307309E-02[ 0.110E-02, 0.152E-02]  d Energy = 0.1360716E-02-0.534E-04
 d Force = 0.1017015E+01[ 0.102E+01, 0.102E+01]  d Ewald  = 0.1017015E+01-0.673E-06


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


    POTLOK:  cpu time      1.9671: real time      1.9782


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.841E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5862
 eigenvalue spectrum of G is  2.5862


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


    WAVPRE:  cpu time      0.0060: real time      0.0647
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0496: real time      0.0498
    POTLOK:  cpu time      1.9668: real time      1.9785
    EDDIAG:  cpu time    181.9074: real time    183.4003
    CHARGE:  cpu time      0.1716: real time      0.1731
 writing wavefunctions
     LOOP+:  cpu time   2518.6303: real time   2540.2436


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


    POTLOK:  cpu time      0.7230: real time      0.7292
    SETDIJ:  cpu time      1.2430: real time      1.2483
    TRIAL :  cpu time    182.2238: real time    183.7107
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1719: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    184.3699: real time    185.8705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5270597E-02  (-0.8077905E-02)
 number of electron      15.0000000 magnetization       0.0000013
 augmentation part       -0.0009144 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -701.74120520
  -exchange      EXHF   =        33.28824143
  -V(xc)+E(xc)   XCENC  =       -83.54256176
  PAW double counting   =    100940.72155081  -100839.76503837
  entropy T*S    EENTRO =         0.01034380
  eigenvalues    EBANDS =       -34.49844519
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79497398 eV

  energy without entropy =      -13.80531779  energy(sigma->0) =      -13.79842192
  exchange ACFDT corr.  =         0.00187925  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2387: real time      1.2442
    TRIAL :  cpu time    181.7730: real time    183.2678
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1714: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.9090: real time    185.4174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709655E-02  (-0.9297488E-02)
 number of electron      15.0000000 magnetization       0.0000035
 augmentation part       -0.0009062 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.92824705
  -exchange      EXHF   =        33.28312067
  -V(xc)+E(xc)   XCENC  =       -83.54439323
  PAW double counting   =    100927.00359570  -100826.04695414
  entropy T*S    EENTRO =         0.01023182
  eigenvalues    EBANDS =       -35.30610068
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79668364 eV

  energy without entropy =      -13.80691546  energy(sigma->0) =      -13.80009425
  exchange ACFDT corr.  =         0.00178995  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7274
    SETDIJ:  cpu time      1.2398: real time      1.2449
    TRIAL :  cpu time    180.7892: real time    182.2684
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1717: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    182.9252: real time    184.4167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2798161E-02  (-0.3348358E-02)
 number of electron      15.0000000 magnetization       0.0000059
 augmentation part       -0.0009105 magnetization      -0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.42415651
  -exchange      EXHF   =        33.27899195
  -V(xc)+E(xc)   XCENC  =       -83.54591142
  PAW double counting   =    100920.20175195  -100819.24502507
  entropy T*S    EENTRO =         0.01025262
  eigenvalues    EBANDS =       -35.80731581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79948180 eV

  energy without entropy =      -13.80973442  energy(sigma->0) =      -13.80289934
  exchange ACFDT corr.  =         0.00170936  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time    181.2330: real time    182.7144
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    183.3743: real time    184.8685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554627E-02  (-0.4938431E-03)
 number of electron      15.0000000 magnetization       0.0000075
 augmentation part       -0.0009187 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.47227999
  -exchange      EXHF   =        33.27776383
  -V(xc)+E(xc)   XCENC  =       -83.54639158
  PAW double counting   =    100923.89189072  -100822.93525961
  entropy T*S    EENTRO =         0.01030976
  eigenvalues    EBANDS =       -35.75896371
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80103643 eV

  energy without entropy =      -13.81134619  energy(sigma->0) =      -13.80447301
  exchange ACFDT corr.  =         0.00172253  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2386: real time      1.2441
    TRIAL :  cpu time    181.2179: real time    182.6841
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.3546: real time    184.8336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3406490E-03  (-0.6766782E-03)
 number of electron      15.0000000 magnetization       0.0000082
 augmentation part       -0.0009243 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.66866727
  -exchange      EXHF   =        33.27844177
  -V(xc)+E(xc)   XCENC  =       -83.54621235
  PAW double counting   =    100932.15103428  -100831.19457900
  entropy T*S    EENTRO =         0.01033460
  eigenvalues    EBANDS =       -35.56365556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80137708 eV

  energy without entropy =      -13.81171168  energy(sigma->0) =      -13.80482194
  exchange ACFDT corr.  =         0.00174807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7272
    SETDIJ:  cpu time      1.2346: real time      1.2397
    TRIAL :  cpu time    180.7800: real time    182.2605
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    182.9113: real time    184.4042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666134E-03  (-0.6736444E-03)
 number of electron      15.0000000 magnetization       0.0000085
 augmentation part       -0.0009257 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.72947149
  -exchange      EXHF   =        33.27942985
  -V(xc)+E(xc)   XCENC  =       -83.54591361
  PAW double counting   =    100942.88686316  -100841.93057660
  entropy T*S    EENTRO =         0.01033313
  eigenvalues    EBANDS =       -35.50416090
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80154369 eV

  energy without entropy =      -13.81187682  energy(sigma->0) =      -13.80498807
  exchange ACFDT corr.  =         0.00176127  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7274
    SETDIJ:  cpu time      1.2391: real time      1.2443
    TRIAL :  cpu time    181.3225: real time    182.7593
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.4586: real time    184.9079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2124168E-03  (-0.2278270E-03)
 number of electron      15.0000000 magnetization       0.0000086
 augmentation part       -0.0009221 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.70347212
  -exchange      EXHF   =        33.28010174
  -V(xc)+E(xc)   XCENC  =       -83.54569009
  PAW double counting   =    100957.73051664  -100856.77431378
  entropy T*S    EENTRO =         0.01033118
  eigenvalues    EBANDS =       -35.53118292
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80175611 eV

  energy without entropy =      -13.81208728  energy(sigma->0) =      -13.80519983
  exchange ACFDT corr.  =         0.00175495  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2410: real time      1.2462
    TRIAL :  cpu time    180.7582: real time    182.2195
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.8956: real time    184.3694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1174242E-03  (-0.4875358E-04)
 number of electron      15.0000000 magnetization       0.0000086
 augmentation part       -0.0009156 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.71635814
  -exchange      EXHF   =        33.28060299
  -V(xc)+E(xc)   XCENC  =       -83.54552138
  PAW double counting   =    100976.36109991  -100875.40492985
  entropy T*S    EENTRO =         0.01033106
  eigenvalues    EBANDS =       -35.51904953
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80187353 eV

  energy without entropy =      -13.81220459  energy(sigma->0) =      -13.80531722
  exchange ACFDT corr.  =         0.00175498  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7271
    SETDIJ:  cpu time      1.2446: real time      1.2498
    TRIAL :  cpu time    181.7687: real time    183.2451
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.9103: real time    185.3988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3643995E-04  (-0.6327512E-04)
 number of electron      15.0000000 magnetization       0.0000087
 augmentation part       -0.0009074 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.76261135
  -exchange      EXHF   =        33.28081826
  -V(xc)+E(xc)   XCENC  =       -83.54544604
  PAW double counting   =    100996.44698300  -100895.49081469
  entropy T*S    EENTRO =         0.01032325
  eigenvalues    EBANDS =       -35.47312152
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80190997 eV

  energy without entropy =      -13.81223322  energy(sigma->0) =      -13.80535105
  exchange ACFDT corr.  =         0.00175381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7274
    SETDIJ:  cpu time      1.2425: real time      1.2478
    TRIAL :  cpu time    180.3212: real time    181.7969
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1714: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    182.4598: real time    183.9478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057002E-04  (-0.5579460E-04)
 number of electron      15.0000000 magnetization       0.0000086
 augmentation part       -0.0008986 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.77803621
  -exchange      EXHF   =        33.28071633
  -V(xc)+E(xc)   XCENC  =       -83.54547995
  PAW double counting   =    101015.31394073  -100914.35774120
  entropy T*S    EENTRO =         0.01030763
  eigenvalues    EBANDS =       -35.45760477
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80193054 eV

  energy without entropy =      -13.81223817  energy(sigma->0) =      -13.80536642
  exchange ACFDT corr.  =         0.00174789  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7274
    SETDIJ:  cpu time      1.2419: real time      1.2471
    TRIAL :  cpu time    181.3284: real time    182.7808
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.4674: real time    184.9322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2164449E-04  (-0.2011832E-04)
 number of electron      15.0000000 magnetization       0.0000085
 augmentation part       -0.0008915 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.75095938
  -exchange      EXHF   =        33.28048290
  -V(xc)+E(xc)   XCENC  =       -83.54556565
  PAW double counting   =    101031.53648760  -100930.58027495
  entropy T*S    EENTRO =         0.01029409
  eigenvalues    EBANDS =       -35.48438162
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80195218 eV

  energy without entropy =      -13.81224628  energy(sigma->0) =      -13.80538355
  exchange ACFDT corr.  =         0.00173855  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7273
    SETDIJ:  cpu time      1.2307: real time      1.2358
    TRIAL :  cpu time    180.4040: real time    181.8692
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.5317: real time    184.0092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170678E-04  (-0.4773415E-05)
 number of electron      15.0000000 magnetization       0.0000083
 augmentation part       -0.0008862 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.72069086
  -exchange      EXHF   =        33.28030757
  -V(xc)+E(xc)   XCENC  =       -83.54563014
  PAW double counting   =    101044.65556271  -100943.69933924
  entropy T*S    EENTRO =         0.01028819
  eigenvalues    EBANDS =       -35.51441931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80196389 eV

  energy without entropy =      -13.81225208  energy(sigma->0) =      -13.80539329
  exchange ACFDT corr.  =         0.00173050  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7276
    SETDIJ:  cpu time      1.2467: real time      1.2518
    TRIAL :  cpu time    180.2684: real time    181.7355
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    181.4199: real time    182.9148
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    363.8321: real time    366.8067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484005E-05  (-0.5180200E-05)
 number of electron      15.0000000 magnetization       0.0000079
 augmentation part       -0.0008824 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.15056705
  -Hartree energ DENC   =      -700.71669330
  -exchange      EXHF   =        33.28036226
  -V(xc)+E(xc)   XCENC  =       -83.54564232
  PAW double counting   =    101055.33252970  -100954.37631198
  entropy T*S    EENTRO =         0.01028696
  eigenvalues    EBANDS =       -35.51837823
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80196737 eV

  energy without entropy =      -13.81225433  energy(sigma->0) =      -13.80539636
  exchange ACFDT corr.  =         0.00172664  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9462


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8412       2 -69.8711       3 -69.7550       4 -69.8782       5 -69.8429
 
 
 
 E-fermi :   3.1454     XC(G=0):  -5.1199     alpha+bet : -8.9779

 Fermi energy:         3.1453528614

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9211      1.00000
      2     -10.0414      1.00000
      3      -8.6240      1.00000
      4      -6.7617      1.00000
      5      -4.3461      1.00000
      6      -1.5844      1.00000
      7       1.5727      1.00000
      8       4.6331     -0.00000
      9       5.4273     -0.00000
     10       7.9336     -0.00000
     11       7.9948     -0.00000
     12      11.9028      0.00000
     13      12.1793      0.00000
     14      16.0441      0.00000
     15      16.2425      0.00000
     16      16.5470      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5503      1.00000
      2      -9.6694      1.00000
      3      -8.2506      1.00000
      4      -6.3844      1.00000
      5      -3.9613      1.00000
      6      -1.2081      1.00000
      7       1.9518      1.00000
      8       4.9563     -0.00000
      9       5.7368     -0.00000
     10       8.2284     -0.00000
     11       8.2845     -0.00000
     12      11.8207      0.00000
     13      12.1415      0.00000
     14      12.2828      0.00000
     15      12.8847      0.00000
     16      13.7534      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5503      1.00000
      2      -9.6694      1.00000
      3      -8.2506      1.00000
      4      -6.3844      1.00000
      5      -3.9613      1.00000
      6      -1.2081      1.00000
      7       1.9518      1.00000
      8       4.9563     -0.00000
      9       5.7368     -0.00000
     10       8.2284     -0.00000
     11       8.2845     -0.00000
     12      11.8207      0.00000
     13      12.1413      0.00000
     14      12.2826      0.00000
     15      12.8811      0.00000
     16      13.7516      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5503      1.00000
      2      -9.6694      1.00000
      3      -8.2506      1.00000
      4      -6.3844      1.00000
      5      -3.9613      1.00000
      6      -1.2081      1.00000
      7       1.9518      1.00000
      8       4.9563     -0.00000
      9       5.7368     -0.00000
     10       8.2284     -0.00000
     11       8.2845     -0.00000
     12      11.8206      0.00000
     13      12.1413      0.00000
     14      12.2828      0.00000
     15      12.8809      0.00000
     16      13.6932      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4375      1.00000
      2      -8.5530      1.00000
      3      -7.1302      1.00000
      4      -5.2525      1.00000
      5      -2.8110      1.00000
      6      -0.0858      1.00000
      7       3.0380      0.88632
      8       5.7888     -0.00000
      9       6.6095     -0.00000
     10       7.2841     -0.00000
     11       7.8825     -0.00000
     12       9.0657      0.00000
     13       9.1805      0.00000
     14       9.4426      0.00000
     15      10.7142      0.00000
     16      12.5290      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4375      1.00000
      2      -8.5530      1.00000
      3      -7.1302      1.00000
      4      -5.2525      1.00000
      5      -2.8110      1.00000
      6      -0.0858      1.00000
      7       3.0380      0.88632
      8       5.7888     -0.00000
      9       6.6095     -0.00000
     10       7.2841     -0.00000
     11       7.8825     -0.00000
     12       9.0657      0.00000
     13       9.1805      0.00000
     14       9.4425      0.00000
     15      10.7142      0.00000
     16      12.1477      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4375      1.00000
      2      -8.5530      1.00000
      3      -7.1302      1.00000
      4      -5.2525      1.00000
      5      -2.8110      1.00000
      6      -0.0858      1.00000
      7       3.0380      0.88632
      8       5.7888     -0.00000
      9       6.6095     -0.00000
     10       7.2841     -0.00000
     11       7.8825     -0.00000
     12       9.0657      0.00000
     13       9.1805      0.00000
     14       9.4425      0.00000
     15      10.7142      0.00000
     16      12.0843      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5796      1.00000
      2      -6.6886      1.00000
      3      -5.2617      1.00000
      4      -3.3730      1.00000
      5      -0.9394      1.00000
      6       1.5797      1.00000
      7       2.5369      1.00008
      8       3.4830     -0.01871
      9       4.7742     -0.00000
     10       5.1083     -0.00000
     11       6.5135     -0.00000
     12       7.6602     -0.00000
     13       8.2288     -0.00000
     14       8.6993      0.00000
     15      10.5259      0.00000
     16      10.8330      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5796      1.00000
      2      -6.6886      1.00000
      3      -5.2617      1.00000
      4      -3.3730      1.00000
      5      -0.9394      1.00000
      6       1.5796      1.00000
      7       2.5369      1.00008
      8       3.4830     -0.01871
      9       4.7742     -0.00000
     10       5.1083     -0.00000
     11       6.5135     -0.00000
     12       7.6602     -0.00000
     13       8.2288     -0.00000
     14       8.6993      0.00000
     15      10.5218      0.00000
     16      10.8313      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5796      1.00000
      2      -6.6886      1.00000
      3      -5.2617      1.00000
      4      -3.3730      1.00000
      5      -0.9394      1.00000
      6       1.5796      1.00000
      7       2.5369      1.00008
      8       3.4830     -0.01871
      9       4.7742     -0.00000
     10       5.1083     -0.00000
     11       6.5135     -0.00000
     12       7.6602     -0.00000
     13       8.2288     -0.00000
     14       8.6993      0.00000
     15      10.5307      0.00000
     16      10.8566      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9686      1.00000
      2      -4.0724      1.00000
      3      -2.6629      1.00000
      4      -1.6226      1.00000
      5      -0.9971      1.00000
      6      -0.6071      1.00000
      7       0.7653      1.00000
      8       1.9890      1.00000
      9       2.7942      1.01643
     10       4.4034     -0.00000
     11       5.0903     -0.00000
     12       7.2319     -0.00000
     13       7.4967     -0.00000
     14       9.6979      0.00000
     15      10.0473      0.00000
     16      10.3640      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9686      1.00000
      2      -4.0724      1.00000
      3      -2.6629      1.00000
      4      -1.6226      1.00000
      5      -0.9971      1.00000
      6      -0.6071      1.00000
      7       0.7653      1.00000
      8       1.9890      1.00000
      9       2.7942      1.01643
     10       4.4034     -0.00000
     11       5.0903     -0.00000
     12       7.2319     -0.00000
     13       7.4967     -0.00000
     14       9.6961      0.00000
     15      10.0498      0.00000
     16      10.3634      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9686      1.00000
      2      -4.0724      1.00000
      3      -2.6629      1.00000
      4      -1.6226      1.00000
      5      -0.9971      1.00000
      6      -0.6071      1.00000
      7       0.7652      1.00000
      8       1.9890      1.00000
      9       2.7942      1.01643
     10       4.4034     -0.00000
     11       5.0903     -0.00000
     12       7.2319     -0.00000
     13       7.4967     -0.00000
     14       9.6973      0.00000
     15      10.0389      0.00000
     16      10.3605      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8086      1.00000
      2      -8.9253      1.00000
      3      -7.5038      1.00000
      4      -5.6297      1.00000
      5      -3.1935      1.00000
      6      -0.4578      1.00000
      7       2.6899      1.00303
      8       5.5741     -0.00000
      9       6.3473     -0.00000
     10       8.6985      0.00000
     11       8.7262      0.00000
     12       9.8707      0.00000
     13       9.9486      0.00000
     14      10.3597      0.00000
     15      10.5224      0.00000
     16      11.4247      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8086      1.00000
      2      -8.9253      1.00000
      3      -7.5038      1.00000
      4      -5.6297      1.00000
      5      -3.1935      1.00000
      6      -0.4578      1.00000
      7       2.6899      1.00303
      8       5.5741     -0.00000
      9       6.3473     -0.00000
     10       8.6985      0.00000
     11       8.7262      0.00000
     12       9.8706      0.00000
     13       9.9493      0.00000
     14      10.3586      0.00000
     15      10.5231      0.00000
     16      11.4557      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8086      1.00000
      2      -8.9253      1.00000
      3      -7.5038      1.00000
      4      -5.6297      1.00000
      5      -3.1935      1.00000
      6      -0.4578      1.00000
      7       2.6899      1.00303
      8       5.5741     -0.00000
      9       6.3473     -0.00000
     10       8.6985      0.00000
     11       8.7262      0.00000
     12       9.8707      0.00000
     13       9.9521      0.00000
     14      10.3609      0.00000
     15      10.5229      0.00000
     16      11.8469      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6253     -0.00000
     13       8.2038     -0.00000
     14       8.5749     -0.00000
     15       9.0246      0.00000
     16      10.1850      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6252     -0.00000
     13       8.2032     -0.00000
     14       8.5779     -0.00000
     15       9.0785      0.00000
     16      10.1322      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6252     -0.00000
     13       8.2031     -0.00000
     14       8.5765     -0.00000
     15       9.0219      0.00000
     16      10.0572      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6252     -0.00000
     13       8.2034     -0.00000
     14       8.5759     -0.00000
     15       9.0319      0.00000
     16      10.1889      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6253     -0.00000
     13       8.2032     -0.00000
     14       8.5775     -0.00000
     15       9.1171      0.00000
     16      10.0882      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6252     -0.00000
     13       8.2035     -0.00000
     14       8.5810     -0.00000
     15       9.0938      0.00000
     16      10.1294      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0004      0.96655
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2632     -0.00000
     14       8.1254     -0.00000
     15       8.8110      0.00000
     16       9.4427      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0004      0.96655
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2626     -0.00000
     14       8.1256     -0.00000
     15       8.8178      0.00000
     16       9.4426      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0005      0.96654
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2627     -0.00000
     14       8.1426     -0.00000
     15       8.8361      0.00000
     16       9.4543      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0004      0.96655
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2625     -0.00000
     14       8.1257     -0.00000
     15       8.8220      0.00000
     16       9.4594      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0004      0.96655
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2630     -0.00000
     14       8.1292     -0.00000
     15       8.8747      0.00000
     16       9.4540      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0004      0.96655
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2626     -0.00000
     14       8.1262     -0.00000
     15       8.8113      0.00000
     16       9.4583      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1136      1.00000
      2      -3.0920      1.00000
      3      -2.2191      1.00000
      4      -2.2074      1.00000
      5      -1.0535      1.00000
      6      -0.6540      1.00000
      7       0.9063      1.00000
      8       1.6462      1.00000
      9       3.5992     -0.00300
     10       3.7470     -0.00009
     11       5.7589     -0.00000
     12       6.2276     -0.00000
     13       6.7824     -0.00000
     14       7.6076     -0.00000
     15       8.8365      0.00000
     16       8.8808      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1136      1.00000
      2      -3.0920      1.00000
      3      -2.2191      1.00000
      4      -2.2074      1.00000
      5      -1.0535      1.00000
      6      -0.6540      1.00000
      7       0.9063      1.00000
      8       1.6462      1.00000
      9       3.5992     -0.00300
     10       3.7470     -0.00009
     11       5.7589     -0.00000
     12       6.2276     -0.00000
     13       6.7824     -0.00000
     14       7.6076     -0.00000
     15       8.8300      0.00000
     16       8.8911      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1136      1.00000
      2      -3.0920      1.00000
      3      -2.2191      1.00000
      4      -2.2074      1.00000
      5      -1.0535      1.00000
      6      -0.6540      1.00000
      7       0.9063      1.00000
      8       1.6462      1.00000
      9       3.5992     -0.00300
     10       3.7470     -0.00009
     11       5.7589     -0.00000
     12       6.2276     -0.00000
     13       6.7824     -0.00000
     14       7.6077     -0.00000
     15       8.8348      0.00000
     16       8.9273      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4630      1.00000
      2      -5.5668      1.00000
      3      -4.1404      1.00000
      4      -2.2511      1.00000
      5       0.1410      1.00000
      6       2.5134      1.00004
      7       3.4201     -0.03232
      8       3.7334     -0.00012
      9       4.4802     -0.00000
     10       4.5425     -0.00000
     11       5.5319     -0.00000
     12       5.9012     -0.00000
     13       6.4207     -0.00000
     14       7.3425     -0.00000
     15       8.0063     -0.00000
     16       8.9653      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4630      1.00000
      2      -5.5668      1.00000
      3      -4.1404      1.00000
      4      -2.2511      1.00000
      5       0.1410      1.00000
      6       2.5134      1.00004
      7       3.4201     -0.03232
      8       3.7334     -0.00012
      9       4.4802     -0.00000
     10       4.5425     -0.00000
     11       5.5319     -0.00000
     12       5.9013     -0.00000
     13       6.4205     -0.00000
     14       7.3421     -0.00000
     15       8.0580     -0.00000
     16       9.1577      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4630      1.00000
      2      -5.5668      1.00000
      3      -4.1404      1.00000
      4      -2.2511      1.00000
      5       0.1410      1.00000
      6       2.5134      1.00004
      7       3.4201     -0.03232
      8       3.7334     -0.00012
      9       4.4802     -0.00000
     10       4.5425     -0.00000
     11       5.5319     -0.00000
     12       5.9012     -0.00000
     13       6.4205     -0.00000
     14       7.3480     -0.00000
     15       8.0939     -0.00000
     16       9.1426      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01854
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2975     -0.00000
     13       5.5952     -0.00000
     14       6.4162     -0.00000
     15       7.0838     -0.00000
     16       8.3424     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01854
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2976     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0838     -0.00000
     16       8.4536     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01853
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2975     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0837     -0.00000
     16       8.3131     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01854
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2975     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0838     -0.00000
     16       8.3237     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01854
     10       3.4915     -0.01695
     11       4.1712     -0.00000
     12       5.2975     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0838     -0.00000
     16       8.3472     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01853
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2975     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0837     -0.00000
     16       8.3234     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9159      1.00000
      2      -0.9008      1.00000
      3      -0.8464      1.00000
      4      -0.0329      1.00000
      5       0.0013      1.00000
      6       0.0122      1.00000
      7       1.0621      1.00000
      8       1.0634      1.00000
      9       1.7807      1.00000
     10       2.6850      1.00274
     11       4.0965     -0.00000
     12       4.1125     -0.00000
     13       5.9798     -0.00000
     14       5.9971     -0.00000
     15       6.0341     -0.00000
     16       8.0422     -0.00000
 Fermi energy:         3.1453528614

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9211      1.00000
      2     -10.0414      1.00000
      3      -8.6240      1.00000
      4      -6.7617      1.00000
      5      -4.3461      1.00000
      6      -1.5844      1.00000
      7       1.5727      1.00000
      8       4.6331     -0.00000
      9       5.4273     -0.00000
     10       7.9336     -0.00000
     11       7.9948     -0.00000
     12      11.9028      0.00000
     13      12.1793      0.00000
     14      16.0546      0.00000
     15      16.1490      0.00000
     16      16.8001      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5503      1.00000
      2      -9.6694      1.00000
      3      -8.2506      1.00000
      4      -6.3844      1.00000
      5      -3.9613      1.00000
      6      -1.2081      1.00000
      7       1.9518      1.00000
      8       4.9563     -0.00000
      9       5.7368     -0.00000
     10       8.2284     -0.00000
     11       8.2845     -0.00000
     12      11.8206      0.00000
     13      12.1413      0.00000
     14      12.2828      0.00000
     15      12.8811      0.00000
     16      13.6933      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5503      1.00000
      2      -9.6694      1.00000
      3      -8.2506      1.00000
      4      -6.3844      1.00000
      5      -3.9613      1.00000
      6      -1.2081      1.00000
      7       1.9518      1.00000
      8       4.9563     -0.00000
      9       5.7368     -0.00000
     10       8.2284     -0.00000
     11       8.2845     -0.00000
     12      11.8206      0.00000
     13      12.1412      0.00000
     14      12.2824      0.00000
     15      12.8810      0.00000
     16      13.7014      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5503      1.00000
      2      -9.6694      1.00000
      3      -8.2506      1.00000
      4      -6.3844      1.00000
      5      -3.9613      1.00000
      6      -1.2081      1.00000
      7       1.9518      1.00000
      8       4.9563     -0.00000
      9       5.7368     -0.00000
     10       8.2284     -0.00000
     11       8.2845     -0.00000
     12      11.8207      0.00000
     13      12.1414      0.00000
     14      12.2827      0.00000
     15      12.8840      0.00000
     16      13.7430      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4375      1.00000
      2      -8.5530      1.00000
      3      -7.1302      1.00000
      4      -5.2525      1.00000
      5      -2.8110      1.00000
      6      -0.0857      1.00000
      7       3.0380      0.88627
      8       5.7888     -0.00000
      9       6.6096     -0.00000
     10       7.2841     -0.00000
     11       7.8825     -0.00000
     12       9.0657      0.00000
     13       9.1805      0.00000
     14       9.4424      0.00000
     15      10.7142      0.00000
     16      12.3520      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4375      1.00000
      2      -8.5530      1.00000
      3      -7.1302      1.00000
      4      -5.2525      1.00000
      5      -2.8110      1.00000
      6      -0.0857      1.00000
      7       3.0380      0.88627
      8       5.7888     -0.00000
      9       6.6096     -0.00000
     10       7.2841     -0.00000
     11       7.8825     -0.00000
     12       9.0657      0.00000
     13       9.1805      0.00000
     14       9.4424      0.00000
     15      10.7142      0.00000
     16      12.3102      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4375      1.00000
      2      -8.5530      1.00000
      3      -7.1302      1.00000
      4      -5.2525      1.00000
      5      -2.8110      1.00000
      6      -0.0857      1.00000
      7       3.0380      0.88626
      8       5.7888     -0.00000
      9       6.6096     -0.00000
     10       7.2841     -0.00000
     11       7.8825     -0.00000
     12       9.0657      0.00000
     13       9.1804      0.00000
     14       9.4424      0.00000
     15      10.7145      0.00000
     16      12.5599      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5796      1.00000
      2      -6.6886      1.00000
      3      -5.2617      1.00000
      4      -3.3730      1.00000
      5      -0.9394      1.00000
      6       1.5797      1.00000
      7       2.5369      1.00008
      8       3.4830     -0.01870
      9       4.7742     -0.00000
     10       5.1083     -0.00000
     11       6.5135     -0.00000
     12       7.6602     -0.00000
     13       8.2288     -0.00000
     14       8.6993      0.00000
     15      10.5311      0.00000
     16      10.8559      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5796      1.00000
      2      -6.6886      1.00000
      3      -5.2617      1.00000
      4      -3.3730      1.00000
      5      -0.9394      1.00000
      6       1.5797      1.00000
      7       2.5369      1.00008
      8       3.4830     -0.01871
      9       4.7742     -0.00000
     10       5.1083     -0.00000
     11       6.5135     -0.00000
     12       7.6602     -0.00000
     13       8.2288     -0.00000
     14       8.6993      0.00000
     15      10.5234      0.00000
     16      10.8384      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5796      1.00000
      2      -6.6886      1.00000
      3      -5.2617      1.00000
      4      -3.3730      1.00000
      5      -0.9394      1.00000
      6       1.5797      1.00000
      7       2.5369      1.00008
      8       3.4830     -0.01871
      9       4.7742     -0.00000
     10       5.1083     -0.00000
     11       6.5135     -0.00000
     12       7.6602     -0.00000
     13       8.2288     -0.00000
     14       8.6993      0.00000
     15      10.5258      0.00000
     16      10.8438      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9687      1.00000
      2      -4.0724      1.00000
      3      -2.6629      1.00000
      4      -1.6226      1.00000
      5      -0.9971      1.00000
      6      -0.6071      1.00000
      7       0.7653      1.00000
      8       1.9890      1.00000
      9       2.7942      1.01643
     10       4.4034     -0.00000
     11       5.0904     -0.00000
     12       7.2319     -0.00000
     13       7.4967     -0.00000
     14       9.6973      0.00000
     15      10.0630      0.00000
     16      10.3605      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9687      1.00000
      2      -4.0724      1.00000
      3      -2.6629      1.00000
      4      -1.6226      1.00000
      5      -0.9971      1.00000
      6      -0.6071      1.00000
      7       0.7653      1.00000
      8       1.9890      1.00000
      9       2.7942      1.01643
     10       4.4034     -0.00000
     11       5.0904     -0.00000
     12       7.2319     -0.00000
     13       7.4967     -0.00000
     14       9.6977      0.00000
     15      10.0473      0.00000
     16      10.3642      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9687      1.00000
      2      -4.0724      1.00000
      3      -2.6629      1.00000
      4      -1.6226      1.00000
      5      -0.9971      1.00000
      6      -0.6071      1.00000
      7       0.7653      1.00000
      8       1.9890      1.00000
      9       2.7942      1.01643
     10       4.4034     -0.00000
     11       5.0904     -0.00000
     12       7.2319     -0.00000
     13       7.4967     -0.00000
     14       9.6991      0.00000
     15      10.0535      0.00000
     16      10.3628      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8086      1.00000
      2      -8.9253      1.00000
      3      -7.5038      1.00000
      4      -5.6297      1.00000
      5      -3.1935      1.00000
      6      -0.4577      1.00000
      7       2.6899      1.00303
      8       5.5741     -0.00000
      9       6.3473     -0.00000
     10       8.6985      0.00000
     11       8.7262      0.00000
     12       9.8706      0.00000
     13       9.9495      0.00000
     14      10.3596      0.00000
     15      10.5228      0.00000
     16      11.6259      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8086      1.00000
      2      -8.9253      1.00000
      3      -7.5038      1.00000
      4      -5.6297      1.00000
      5      -3.1935      1.00000
      6      -0.4577      1.00000
      7       2.6899      1.00303
      8       5.5741     -0.00000
      9       6.3473     -0.00000
     10       8.6985      0.00000
     11       8.7262      0.00000
     12       9.8706      0.00000
     13       9.9500      0.00000
     14      10.3585      0.00000
     15      10.5225      0.00000
     16      11.6849      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8086      1.00000
      2      -8.9253      1.00000
      3      -7.5038      1.00000
      4      -5.6297      1.00000
      5      -3.1935      1.00000
      6      -0.4577      1.00000
      7       2.6899      1.00303
      8       5.5741     -0.00000
      9       6.3473     -0.00000
     10       8.6985      0.00000
     11       8.7262      0.00000
     12       9.8706      0.00000
     13       9.9499      0.00000
     14      10.3589      0.00000
     15      10.5250      0.00000
     16      11.3991      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6253     -0.00000
     13       8.2036     -0.00000
     14       8.5753     -0.00000
     15       9.0290      0.00000
     16      10.1887      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6254     -0.00000
     13       8.2046     -0.00000
     14       8.5751     -0.00000
     15       9.0212      0.00000
     16      10.1587      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6253     -0.00000
     13       8.2033     -0.00000
     14       8.5882     -0.00000
     15       9.2869      0.00000
     16      10.1751      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6253     -0.00000
     13       8.2033     -0.00000
     14       8.5817     -0.00000
     15       9.6508      0.00000
     16      10.1318      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6253     -0.00000
     13       8.2040     -0.00000
     14       8.5797     -0.00000
     15       9.2778      0.00000
     16      10.1866      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3235      1.00000
      2      -7.4349      1.00000
      3      -6.0090      1.00000
      4      -4.1222      1.00000
      5      -1.6751      1.00000
      6       1.0067      1.00000
      7       3.9157     -0.00000
      8       5.0821     -0.00000
      9       5.9415     -0.00000
     10       6.8780     -0.00000
     11       7.1790     -0.00000
     12       7.6253     -0.00000
     13       8.2037     -0.00000
     14       8.5888     -0.00000
     15       9.1038      0.00000
     16      10.1853      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0005      0.96650
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2627     -0.00000
     14       8.1263     -0.00000
     15       8.8063      0.00000
     16       9.4428      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0005      0.96654
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2676     -0.00000
     14       8.1537     -0.00000
     15       8.8615      0.00000
     16       9.4287      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0005      0.96652
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2627     -0.00000
     14       8.1265     -0.00000
     15       8.8305      0.00000
     16       9.4460      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0005      0.96651
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2627     -0.00000
     14       8.1272     -0.00000
     15       8.8101      0.00000
     16       9.4372      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0005      0.96652
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2627     -0.00000
     14       8.1263     -0.00000
     15       8.8132      0.00000
     16       9.4556      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0894      1.00000
      2      -5.1932      1.00000
      3      -3.7689      1.00000
      4      -1.8909      1.00000
      5       0.2747      1.00000
      6       0.6902      1.00000
      7       1.6874      1.00000
      8       3.0005      0.96653
      9       3.4801     -0.01947
     10       4.8143     -0.00000
     11       6.0913     -0.00000
     12       6.8188     -0.00000
     13       7.2626     -0.00000
     14       8.1256     -0.00000
     15       8.8211      0.00000
     16       9.4537      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1136      1.00000
      2      -3.0920      1.00000
      3      -2.2191      1.00000
      4      -2.2074      1.00000
      5      -1.0535      1.00000
      6      -0.6540      1.00000
      7       0.9063      1.00000
      8       1.6462      1.00000
      9       3.5992     -0.00300
     10       3.7470     -0.00009
     11       5.7589     -0.00000
     12       6.2276     -0.00000
     13       6.7824     -0.00000
     14       7.6076     -0.00000
     15       8.8337      0.00000
     16       8.9580      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1136      1.00000
      2      -3.0920      1.00000
      3      -2.2191      1.00000
      4      -2.2074      1.00000
      5      -1.0535      1.00000
      6      -0.6540      1.00000
      7       0.9063      1.00000
      8       1.6462      1.00000
      9       3.5992     -0.00300
     10       3.7470     -0.00009
     11       5.7589     -0.00000
     12       6.2276     -0.00000
     13       6.7824     -0.00000
     14       7.6078     -0.00000
     15       8.8355      0.00000
     16       8.8867      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1136      1.00000
      2      -3.0920      1.00000
      3      -2.2191      1.00000
      4      -2.2074      1.00000
      5      -1.0535      1.00000
      6      -0.6540      1.00000
      7       0.9063      1.00000
      8       1.6462      1.00000
      9       3.5992     -0.00300
     10       3.7470     -0.00009
     11       5.7589     -0.00000
     12       6.2276     -0.00000
     13       6.7824     -0.00000
     14       7.6081     -0.00000
     15       8.8529      0.00000
     16       9.2903      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4630      1.00000
      2      -5.5668      1.00000
      3      -4.1404      1.00000
      4      -2.2511      1.00000
      5       0.1410      1.00000
      6       2.5134      1.00004
      7       3.4201     -0.03232
      8       3.7334     -0.00012
      9       4.4802     -0.00000
     10       4.5425     -0.00000
     11       5.5319     -0.00000
     12       5.9012     -0.00000
     13       6.4211     -0.00000
     14       7.3396     -0.00000
     15       8.0044     -0.00000
     16       9.0510      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4630      1.00000
      2      -5.5668      1.00000
      3      -4.1404      1.00000
      4      -2.2511      1.00000
      5       0.1410      1.00000
      6       2.5134      1.00004
      7       3.4201     -0.03232
      8       3.7334     -0.00012
      9       4.4802     -0.00000
     10       4.5425     -0.00000
     11       5.5319     -0.00000
     12       5.9012     -0.00000
     13       6.4205     -0.00000
     14       7.3376     -0.00000
     15       8.0092     -0.00000
     16       9.1115      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4630      1.00000
      2      -5.5668      1.00000
      3      -4.1404      1.00000
      4      -2.2511      1.00000
      5       0.1410      1.00000
      6       2.5134      1.00004
      7       3.4201     -0.03232
      8       3.7334     -0.00012
      9       4.4802     -0.00000
     10       4.5425     -0.00000
     11       5.5319     -0.00000
     12       5.9012     -0.00000
     13       6.4206     -0.00000
     14       7.3529     -0.00000
     15       8.0426     -0.00000
     16       9.0273      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01852
     10       3.4915     -0.01695
     11       4.1712     -0.00000
     12       5.2976     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0843     -0.00000
     16       8.5375     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01854
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2976     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0837     -0.00000
     16       8.3278     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01854
     10       3.4915     -0.01695
     11       4.1712     -0.00000
     12       5.2976     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0838     -0.00000
     16       8.3496     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01853
     10       3.4915     -0.01695
     11       4.1712     -0.00000
     12       5.2976     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0838     -0.00000
     16       8.3548     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01853
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2976     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0838     -0.00000
     16       8.3650     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -2.9502      1.00000
      3      -1.5525      1.00000
      4      -0.5197      1.00000
      5       0.0937      1.00000
      6       0.4783      1.00000
      7       1.8283      1.00000
      8       2.5394      1.00008
      9       2.9550      1.01854
     10       3.4915     -0.01696
     11       4.1712     -0.00000
     12       5.2976     -0.00000
     13       5.5953     -0.00000
     14       6.4162     -0.00000
     15       7.0837     -0.00000
     16       8.3227     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9159      1.00000
      2      -0.9008      1.00000
      3      -0.8464      1.00000
      4      -0.0330      1.00000
      5       0.0013      1.00000
      6       0.0122      1.00000
      7       1.0621      1.00000
      8       1.0634      1.00000
      9       1.7807      1.00000
     10       2.6850      1.00274
     11       4.0965     -0.00000
     12       4.1125     -0.00000
     13       5.9798     -0.00000
     14       5.9971     -0.00000
     15       6.0341     -0.00000
     16       8.0327     -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
  8.065  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.494  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
  0.000   0.000   0.000  -0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.494   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
116.115 -62.018  -0.000  -0.049  -0.000   0.000  -0.028   0.000
-62.018  33.125   0.000   0.017   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.049   0.017  -0.000   1.720  -0.000   0.000  -0.264   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
 -0.028   0.016   0.000  -0.264   0.000  -0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    125.0152: real time    125.8864
    FORNL :  cpu time      0.4288: real time      0.4339
    FORCOR:  cpu time      1.9568: real time      1.9675
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E-04 0.148E-04 0.183E+03   0.435E-13 0.274E-13 -.182E+03   0.977E-05 -.179E-04 -.132E+01
   0.885E-06 0.136E-04 0.912E+02   0.872E-15 0.347E-15 -.912E+02   0.126E-06 -.775E-05 0.743E-01
   0.337E-05 -.104E-04 -.324E+00   -.144E-12 -.838E-13 0.280E+00   -.661E-05 0.829E-05 0.114E-01
   -.759E-06 0.111E-04 -.920E+02   0.135E-12 0.830E-13 0.919E+02   0.326E-05 -.103E-04 0.101E+00
   -.101E-04 0.338E-04 -.182E+03   -.451E-13 -.237E-13 0.181E+03   0.716E-05 -.324E-04 0.116E+01
 -----------------------------------------------------------------------------------------------
   -.176E-04 0.661E-04 -.468E-01   -.971E-14 0.313E-14 -.284E-13   0.137E-04 -.600E-04 0.283E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000004     -0.153707
      0.00000      0.00000      2.33311         0.000002      0.000005      0.076806
      1.42873      0.82488      4.66431        -0.000003     -0.000003     -0.029702
      2.85746      1.64976      6.99098         0.000003      0.000000      0.024562
      0.00000      0.00000      9.35578        -0.000002      0.000001      0.082041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000004     -0.017396


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80196737 eV

  energy  without entropy=      -13.81225433  energy(sigma->0) =      -13.80539636
 
 d Force = 0.1708836E-02[ 0.124E-02, 0.218E-02]  d Energy = 0.1717599E-02-0.876E-05
 d Force = 0.2449860E+01[ 0.244E+01, 0.246E+01]  d Ewald  = 0.2449863E+01-0.256E-05


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


    POTLOK:  cpu time      1.9640: real time      1.9751


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.396E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3675
 eigenvalue spectrum of G is  3.3675


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


    WAVPRE:  cpu time      0.0060: real time      0.0688
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0494: real time      0.0496
    POTLOK:  cpu time      1.9646: real time      1.9765
    EDDIAG:  cpu time    181.4422: real time    182.9328
    CHARGE:  cpu time      0.1716: real time      0.1731
 writing wavefunctions
     LOOP+:  cpu time   2876.9278: real time   2901.2655


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


    POTLOK:  cpu time      0.7212: real time      0.7269
    SETDIJ:  cpu time      1.2394: real time      1.2450
    TRIAL :  cpu time    180.9070: real time    182.3624
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.0475: real time    184.5183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8708642E-03  (-0.1609405E-02)
 number of electron      15.0000000 magnetization       0.0000057
 augmentation part       -0.0009405 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.74748147
  -exchange      EXHF   =        33.27447740
  -V(xc)+E(xc)   XCENC  =       -83.54760118
  PAW double counting   =    101021.64404153  -100920.68721484
  entropy T*S    EENTRO =         0.00991893
  eigenvalues    EBANDS =       -34.95637786
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80109303 eV

  energy without entropy =      -13.81101196  energy(sigma->0) =      -13.80439934
  exchange ACFDT corr.  =         0.00155606  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7294
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time    180.0050: real time    181.4476
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.1450: real time    183.6004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3851489E-03  (-0.1810748E-02)
 number of electron      15.0000000 magnetization       0.0000067
 augmentation part       -0.0009380 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.32226242
  -exchange      EXHF   =        33.27206100
  -V(xc)+E(xc)   XCENC  =       -83.54847780
  PAW double counting   =    101016.84733102  -100915.89045972
  entropy T*S    EENTRO =         0.00986978
  eigenvalues    EBANDS =       -35.37863699
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80147818 eV

  energy without entropy =      -13.81134796  energy(sigma->0) =      -13.80476810
  exchange ACFDT corr.  =         0.00150415  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7271
    SETDIJ:  cpu time      1.2428: real time      1.2483
    TRIAL :  cpu time    181.3077: real time    182.7590
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    183.4477: real time    184.9117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5866018E-03  (-0.7104429E-03)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0009394 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.07168644
  -exchange      EXHF   =        33.26993987
  -V(xc)+E(xc)   XCENC  =       -83.54922109
  PAW double counting   =    101017.63451624  -100916.67760298
  entropy T*S    EENTRO =         0.00988604
  eigenvalues    EBANDS =       -35.62692796
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80206478 eV

  energy without entropy =      -13.81195082  energy(sigma->0) =      -13.80536013
  exchange ACFDT corr.  =         0.00147630  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7280
    SETDIJ:  cpu time      1.2465: real time      1.2521
    TRIAL :  cpu time    181.5882: real time    183.0390
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.7320: real time    185.1957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3565114E-03  (-0.1347691E-03)
 number of electron      15.0000000 magnetization       0.0000076
 augmentation part       -0.0009435 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.12207612
  -exchange      EXHF   =        33.26942654
  -V(xc)+E(xc)   XCENC  =       -83.54942980
  PAW double counting   =    101023.65636929  -100922.69951384
  entropy T*S    EENTRO =         0.00991547
  eigenvalues    EBANDS =       -35.57613121
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80242129 eV

  energy without entropy =      -13.81233676  energy(sigma->0) =      -13.80572645
  exchange ACFDT corr.  =         0.00147619  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7277
    SETDIJ:  cpu time      1.2487: real time      1.2540
    TRIAL :  cpu time    180.9532: real time    182.3975
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    183.0978: real time    184.5552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9338968E-04  (-0.1381680E-03)
 number of electron      15.0000000 magnetization       0.0000076
 augmentation part       -0.0009462 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.23242639
  -exchange      EXHF   =        33.26973443
  -V(xc)+E(xc)   XCENC  =       -83.54934524
  PAW double counting   =    101031.13684497  -100930.18009893
  entropy T*S    EENTRO =         0.00992271
  eigenvalues    EBANDS =       -35.46618680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80251468 eV

  energy without entropy =      -13.81243738  energy(sigma->0) =      -13.80582225
  exchange ACFDT corr.  =         0.00148912  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2473: real time      1.2525
    TRIAL :  cpu time    181.3295: real time    182.7763
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.4735: real time    184.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4093189E-04  (-0.1306752E-03)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0009458 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.25281292
  -exchange      EXHF   =        33.27009974
  -V(xc)+E(xc)   XCENC  =       -83.54923001
  PAW double counting   =    101039.01527086  -100938.05862404
  entropy T*S    EENTRO =         0.00991526
  eigenvalues    EBANDS =       -35.44622976
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80255561 eV

  energy without entropy =      -13.81247087  energy(sigma->0) =      -13.80586070
  exchange ACFDT corr.  =         0.00149273  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7274
    SETDIJ:  cpu time      1.2469: real time      1.2521
    TRIAL :  cpu time    180.9069: real time    182.3578
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.0508: real time    184.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4276214E-04  (-0.4648560E-04)
 number of electron      15.0000000 magnetization       0.0000071
 augmentation part       -0.0009431 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.22774095
  -exchange      EXHF   =        33.27037177
  -V(xc)+E(xc)   XCENC  =       -83.54914375
  PAW double counting   =    101047.78076495  -100946.82411385
  entropy T*S    EENTRO =         0.00991168
  eigenvalues    EBANDS =       -35.47169961
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80259837 eV

  energy without entropy =      -13.81251006  energy(sigma->0) =      -13.80590227
  exchange ACFDT corr.  =         0.00148980  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2429: real time      1.2481
    TRIAL :  cpu time    180.6302: real time    182.0806
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    182.7698: real time    184.2325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496330E-04  (-0.1302200E-04)
 number of electron      15.0000000 magnetization       0.0000069
 augmentation part       -0.0009389 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.22793399
  -exchange      EXHF   =        33.27054191
  -V(xc)+E(xc)   XCENC  =       -83.54908340
  PAW double counting   =    101058.50901794  -100957.55239331
  entropy T*S    EENTRO =         0.00991205
  eigenvalues    EBANDS =       -35.47173198
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80262334 eV

  energy without entropy =      -13.81253539  energy(sigma->0) =      -13.80592735
  exchange ACFDT corr.  =         0.00148754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time    180.8093: real time    182.2599
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    182.9501: real time    184.4135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012639E-04  (-0.1351388E-04)
 number of electron      15.0000000 magnetization       0.0000067
 augmentation part       -0.0009339 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.25260981
  -exchange      EXHF   =        33.27062627
  -V(xc)+E(xc)   XCENC  =       -83.54905304
  PAW double counting   =    101069.74931435  -100968.79269836
  entropy T*S    EENTRO =         0.00990914
  eigenvalues    EBANDS =       -35.44717273
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80263346 eV

  energy without entropy =      -13.81254260  energy(sigma->0) =      -13.80593651
  exchange ACFDT corr.  =         0.00148652  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7272
    SETDIJ:  cpu time      1.2435: real time      1.2491
    TRIAL :  cpu time    181.1535: real time    182.6015
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1716: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    183.2927: real time    184.7536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5314563E-05  (-0.1135074E-04)
 number of electron      15.0000000 magnetization       0.0000064
 augmentation part       -0.0009292 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.26278352
  -exchange      EXHF   =        33.27058733
  -V(xc)+E(xc)   XCENC  =       -83.54906685
  PAW double counting   =    101080.00509218  -100979.04846287
  entropy T*S    EENTRO =         0.00990216
  eigenvalues    EBANDS =       -35.43696200
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80263878 eV

  energy without entropy =      -13.81254094  energy(sigma->0) =      -13.80593950
  exchange ACFDT corr.  =         0.00148376  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7271
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time    180.1787: real time    181.6247
    CORREC:  cpu time      0.0022: real time      0.0023
    EDDIAG:  cpu time    180.9005: real time    182.3999
    CHARGE:  cpu time      0.1714: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    363.2194: real time    366.1773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4761387E-05  (-0.4392428E-05)
 number of electron      15.0000000 magnetization       0.0000062
 augmentation part       -0.0009253 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.62766356
  -Hartree energ DENC   =      -699.24879080
  -exchange      EXHF   =        33.27039434
  -V(xc)+E(xc)   XCENC  =       -83.54910730
  PAW double counting   =    101088.58216424  -100987.62552552
  entropy T*S    EENTRO =         0.00989562
  eigenvalues    EBANDS =       -35.45080367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80264354 eV

  energy without entropy =      -13.81253915  energy(sigma->0) =      -13.80594208
  exchange ACFDT corr.  =         0.00147903  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9975


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8419       2 -69.8645       3 -69.7526       4 -69.8774       5 -69.8443
 
 
 
 E-fermi :   3.1454     XC(G=0):  -5.1211     alpha+bet : -8.9779

 Fermi energy:         3.1453502182

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9138      1.00000
      2     -10.0308      1.00000
      3      -8.6181      1.00000
      4      -6.7633      1.00000
      5      -4.3499      1.00000
      6      -1.5855      1.00000
      7       1.5661      1.00000
      8       4.6248     -0.00000
      9       5.4240     -0.00000
     10       7.9310     -0.00000
     11       7.9901     -0.00000
     12      11.9007      0.00000
     13      12.1758      0.00000
     14      16.0478      0.00000
     15      16.2162      0.00000
     16      16.4374      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5430      1.00000
      2      -9.6589      1.00000
      3      -8.2447      1.00000
      4      -6.3860      1.00000
      5      -3.9651      1.00000
      6      -1.2093      1.00000
      7       1.9452      1.00000
      8       4.9481     -0.00000
      9       5.7335     -0.00000
     10       8.2258     -0.00000
     11       8.2800     -0.00000
     12      11.8252      0.00000
     13      12.1459      0.00000
     14      12.2805      0.00000
     15      12.8871      0.00000
     16      13.7493      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5430      1.00000
      2      -9.6589      1.00000
      3      -8.2447      1.00000
      4      -6.3860      1.00000
      5      -3.9651      1.00000
      6      -1.2093      1.00000
      7       1.9452      1.00000
      8       4.9481     -0.00000
      9       5.7335     -0.00000
     10       8.2258     -0.00000
     11       8.2800     -0.00000
     12      11.8252      0.00000
     13      12.1458      0.00000
     14      12.2803      0.00000
     15      12.8848      0.00000
     16      13.7559      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5430      1.00000
      2      -9.6589      1.00000
      3      -8.2447      1.00000
      4      -6.3860      1.00000
      5      -3.9651      1.00000
      6      -1.2093      1.00000
      7       1.9452      1.00000
      8       4.9481     -0.00000
      9       5.7335     -0.00000
     10       8.2258     -0.00000
     11       8.2800     -0.00000
     12      11.8252      0.00000
     13      12.1458      0.00000
     14      12.2804      0.00000
     15      12.8846      0.00000
     16      13.6992      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4302      1.00000
      2      -8.5423      1.00000
      3      -7.1241      1.00000
      4      -5.2541      1.00000
      5      -2.8148      1.00000
      6      -0.0868      1.00000
      7       3.0319      0.90362
      8       5.7831     -0.00000
      9       6.6067     -0.00000
     10       7.2879     -0.00000
     11       7.8925     -0.00000
     12       9.0667      0.00000
     13       9.1819      0.00000
     14       9.4397      0.00000
     15      10.7139      0.00000
     16      12.4365      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4302      1.00000
      2      -8.5423      1.00000
      3      -7.1241      1.00000
      4      -5.2541      1.00000
      5      -2.8148      1.00000
      6      -0.0868      1.00000
      7       3.0319      0.90362
      8       5.7831     -0.00000
      9       6.6067     -0.00000
     10       7.2879     -0.00000
     11       7.8925     -0.00000
     12       9.0667      0.00000
     13       9.1819      0.00000
     14       9.4397      0.00000
     15      10.7139      0.00000
     16      12.1204      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4302      1.00000
      2      -8.5423      1.00000
      3      -7.1241      1.00000
      4      -5.2541      1.00000
      5      -2.8148      1.00000
      6      -0.0868      1.00000
      7       3.0319      0.90362
      8       5.7831     -0.00000
      9       6.6067     -0.00000
     10       7.2879     -0.00000
     11       7.8925     -0.00000
     12       9.0667      0.00000
     13       9.1819      0.00000
     14       9.4397      0.00000
     15      10.7139      0.00000
     16      12.0804      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5722      1.00000
      2      -6.6777      1.00000
      3      -5.2552      1.00000
      4      -3.3743      1.00000
      5      -0.9427      1.00000
      6       1.5809      1.00000
      7       2.5423      1.00009
      8       3.4925     -0.01699
      9       4.7804     -0.00000
     10       5.1044     -0.00000
     11       6.5125     -0.00000
     12       7.6528     -0.00000
     13       8.2257     -0.00000
     14       8.6967      0.00000
     15      10.5218      0.00000
     16      10.8293      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5722      1.00000
      2      -6.6777      1.00000
      3      -5.2552      1.00000
      4      -3.3743      1.00000
      5      -0.9427      1.00000
      6       1.5809      1.00000
      7       2.5423      1.00009
      8       3.4925     -0.01699
      9       4.7804     -0.00000
     10       5.1044     -0.00000
     11       6.5125     -0.00000
     12       7.6528     -0.00000
     13       8.2257     -0.00000
     14       8.6967      0.00000
     15      10.5187      0.00000
     16      10.8268      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5722      1.00000
      2      -6.6777      1.00000
      3      -5.2552      1.00000
      4      -3.3743      1.00000
      5      -0.9427      1.00000
      6       1.5809      1.00000
      7       2.5423      1.00009
      8       3.4925     -0.01699
      9       4.7804     -0.00000
     10       5.1044     -0.00000
     11       6.5125     -0.00000
     12       7.6528     -0.00000
     13       8.2257     -0.00000
     14       8.6967      0.00000
     15      10.5262      0.00000
     16      10.8523      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9611      1.00000
      2      -4.0611      1.00000
      3      -2.6559      1.00000
      4      -1.6151      1.00000
      5      -0.9925      1.00000
      6      -0.6004      1.00000
      7       0.7701      1.00000
      8       1.9866      1.00000
      9       2.7933      1.01598
     10       4.4031     -0.00000
     11       5.0870     -0.00000
     12       7.2281     -0.00000
     13       7.4951     -0.00000
     14       9.6902      0.00000
     15      10.0434      0.00000
     16      10.3602      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9611      1.00000
      2      -4.0611      1.00000
      3      -2.6559      1.00000
      4      -1.6151      1.00000
      5      -0.9925      1.00000
      6      -0.6004      1.00000
      7       0.7701      1.00000
      8       1.9866      1.00000
      9       2.7933      1.01598
     10       4.4031     -0.00000
     11       5.0870     -0.00000
     12       7.2281     -0.00000
     13       7.4951     -0.00000
     14       9.6891      0.00000
     15      10.0439      0.00000
     16      10.3602      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9611      1.00000
      2      -4.0611      1.00000
      3      -2.6559      1.00000
      4      -1.6151      1.00000
      5      -0.9925      1.00000
      6      -0.6004      1.00000
      7       0.7701      1.00000
      8       1.9866      1.00000
      9       2.7933      1.01598
     10       4.4031     -0.00000
     11       5.0870     -0.00000
     12       7.2281     -0.00000
     13       7.4951     -0.00000
     14       9.6894      0.00000
     15      10.0372      0.00000
     16      10.3573      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8012      1.00000
      2      -8.9146      1.00000
      3      -7.4977      1.00000
      4      -5.6312      1.00000
      5      -3.1973      1.00000
      6      -0.4589      1.00000
      7       2.6836      1.00263
      8       5.5664     -0.00000
      9       6.3440     -0.00000
     10       8.6963      0.00000
     11       8.7253      0.00000
     12       9.8756      0.00000
     13       9.9534      0.00000
     14      10.3686      0.00000
     15      10.5320      0.00000
     16      11.4158      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8012      1.00000
      2      -8.9146      1.00000
      3      -7.4977      1.00000
      4      -5.6312      1.00000
      5      -3.1973      1.00000
      6      -0.4589      1.00000
      7       2.6836      1.00263
      8       5.5664     -0.00000
      9       6.3440     -0.00000
     10       8.6963      0.00000
     11       8.7253      0.00000
     12       9.8756      0.00000
     13       9.9536      0.00000
     14      10.3680      0.00000
     15      10.5323      0.00000
     16      11.4144      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8012      1.00000
      2      -8.9146      1.00000
      3      -7.4977      1.00000
      4      -5.6312      1.00000
      5      -3.1973      1.00000
      6      -0.4589      1.00000
      7       2.6836      1.00263
      8       5.5664     -0.00000
      9       6.3440     -0.00000
     10       8.6963      0.00000
     11       8.7253      0.00000
     12       9.8756      0.00000
     13       9.9549      0.00000
     14      10.3693      0.00000
     15      10.5324      0.00000
     16      11.7936      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6788      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2074     -0.00000
     14       8.5804     -0.00000
     15       9.0275      0.00000
     16      10.1806      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6788      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2071     -0.00000
     14       8.5811     -0.00000
     15       9.0387      0.00000
     16      10.1203      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6788      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2071     -0.00000
     14       8.5808     -0.00000
     15       9.0260      0.00000
     16      10.0424      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6788      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2072     -0.00000
     14       8.5805     -0.00000
     15       9.0292      0.00000
     16      10.1746      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6788      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2071     -0.00000
     14       8.5805     -0.00000
     15       9.0824      0.00000
     16      10.0796      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6788      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2072     -0.00000
     14       8.5826     -0.00000
     15       9.0643      0.00000
     16      10.1149      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95942
      9       3.4812     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2658     -0.00000
     14       8.1316     -0.00000
     15       8.8042      0.00000
     16       9.4377      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95941
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1316     -0.00000
     15       8.8090      0.00000
     16       9.4383      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95941
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1343     -0.00000
     15       8.8213      0.00000
     16       9.4487      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95941
      9       3.4812     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1316     -0.00000
     15       8.8119      0.00000
     16       9.4537      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95941
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2658     -0.00000
     14       8.1323     -0.00000
     15       8.8488      0.00000
     16       9.4476      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95941
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1318     -0.00000
     15       8.8043      0.00000
     16       9.4528      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1060      1.00000
      2      -3.0845      1.00000
      3      -2.2070      1.00000
      4      -2.1968      1.00000
      5      -1.0454      1.00000
      6      -0.6478      1.00000
      7       0.9052      1.00000
      8       1.6450      1.00000
      9       3.5965     -0.00321
     10       3.7442     -0.00010
     11       5.7607     -0.00000
     12       6.2272     -0.00000
     13       6.7867     -0.00000
     14       7.6158     -0.00000
     15       8.8307      0.00000
     16       8.8784      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1060      1.00000
      2      -3.0845      1.00000
      3      -2.2070      1.00000
      4      -2.1968      1.00000
      5      -1.0454      1.00000
      6      -0.6478      1.00000
      7       0.9052      1.00000
      8       1.6450      1.00000
      9       3.5965     -0.00321
     10       3.7442     -0.00010
     11       5.7607     -0.00000
     12       6.2272     -0.00000
     13       6.7867     -0.00000
     14       7.6158     -0.00000
     15       8.8263      0.00000
     16       8.8832      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1060      1.00000
      2      -3.0845      1.00000
      3      -2.2070      1.00000
      4      -2.1968      1.00000
      5      -1.0454      1.00000
      6      -0.6478      1.00000
      7       0.9052      1.00000
      8       1.6450      1.00000
      9       3.5965     -0.00321
     10       3.7442     -0.00010
     11       5.7607     -0.00000
     12       6.2272     -0.00000
     13       6.7867     -0.00000
     14       7.6158     -0.00000
     15       8.8304      0.00000
     16       8.9131      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4555      1.00000
      2      -5.5557      1.00000
      3      -4.1338      1.00000
      4      -2.2522      1.00000
      5       0.1381      1.00000
      6       2.5159      1.00004
      7       3.4270     -0.03153
      8       3.7387     -0.00011
      9       4.4904     -0.00000
     10       4.5518     -0.00000
     11       5.5397     -0.00000
     12       5.9053     -0.00000
     13       6.4178     -0.00000
     14       7.3369     -0.00000
     15       8.0023     -0.00000
     16       8.8827      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4555      1.00000
      2      -5.5557      1.00000
      3      -4.1338      1.00000
      4      -2.2522      1.00000
      5       0.1381      1.00000
      6       2.5159      1.00004
      7       3.4270     -0.03153
      8       3.7387     -0.00011
      9       4.4904     -0.00000
     10       4.5518     -0.00000
     11       5.5397     -0.00000
     12       5.9053     -0.00000
     13       6.4177     -0.00000
     14       7.3379     -0.00000
     15       8.0303     -0.00000
     16       9.1500      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4555      1.00000
      2      -5.5557      1.00000
      3      -4.1338      1.00000
      4      -2.2522      1.00000
      5       0.1381      1.00000
      6       2.5159      1.00004
      7       3.4270     -0.03153
      8       3.7387     -0.00011
      9       4.4904     -0.00000
     10       4.5518     -0.00000
     11       5.5397     -0.00000
     12       5.9053     -0.00000
     13       6.4177     -0.00000
     14       7.3406     -0.00000
     15       8.0553     -0.00000
     16       9.1308      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1737     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3283     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1737     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.4376     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8331      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1737     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3076     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01574
     10       3.4958     -0.01639
     11       4.1737     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3151     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8331      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1737     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3306     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1737     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3144     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9090      1.00000
      2      -0.8918      1.00000
      3      -0.8392      1.00000
      4      -0.0230      1.00000
      5       0.0118      1.00000
      6       0.0266      1.00000
      7       1.0689      1.00000
      8       1.0736      1.00000
      9       1.7850      1.00000
     10       2.6839      1.00263
     11       4.0947     -0.00000
     12       4.1110     -0.00000
     13       5.9730     -0.00000
     14       5.9966     -0.00000
     15       6.0319     -0.00000
     16       8.0388     -0.00000
 Fermi energy:         3.1453502182

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9138      1.00000
      2     -10.0308      1.00000
      3      -8.6181      1.00000
      4      -6.7633      1.00000
      5      -4.3499      1.00000
      6      -1.5855      1.00000
      7       1.5661      1.00000
      8       4.6248     -0.00000
      9       5.4240     -0.00000
     10       7.9310     -0.00000
     11       7.9901     -0.00000
     12      11.9007      0.00000
     13      12.1758      0.00000
     14      16.0529      0.00000
     15      16.1375      0.00000
     16      16.7580      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5430      1.00000
      2      -9.6589      1.00000
      3      -8.2447      1.00000
      4      -6.3860      1.00000
      5      -3.9651      1.00000
      6      -1.2092      1.00000
      7       1.9452      1.00000
      8       4.9481     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2800     -0.00000
     12      11.8252      0.00000
     13      12.1458      0.00000
     14      12.2805      0.00000
     15      12.8847      0.00000
     16      13.6993      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5430      1.00000
      2      -9.6589      1.00000
      3      -8.2447      1.00000
      4      -6.3860      1.00000
      5      -3.9651      1.00000
      6      -1.2092      1.00000
      7       1.9452      1.00000
      8       4.9481     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2800     -0.00000
     12      11.8252      0.00000
     13      12.1458      0.00000
     14      12.2803      0.00000
     15      12.8847      0.00000
     16      13.7066      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5430      1.00000
      2      -9.6589      1.00000
      3      -8.2447      1.00000
      4      -6.3860      1.00000
      5      -3.9651      1.00000
      6      -1.2092      1.00000
      7       1.9452      1.00000
      8       4.9481     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2800     -0.00000
     12      11.8252      0.00000
     13      12.1458      0.00000
     14      12.2804      0.00000
     15      12.8863      0.00000
     16      13.7265      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4302      1.00000
      2      -8.5423      1.00000
      3      -7.1241      1.00000
      4      -5.2541      1.00000
      5      -2.8148      1.00000
      6      -0.0868      1.00000
      7       3.0319      0.90359
      8       5.7831     -0.00000
      9       6.6067     -0.00000
     10       7.2879     -0.00000
     11       7.8925     -0.00000
     12       9.0667      0.00000
     13       9.1819      0.00000
     14       9.4397      0.00000
     15      10.7139      0.00000
     16      12.2352      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4302      1.00000
      2      -8.5423      1.00000
      3      -7.1241      1.00000
      4      -5.2541      1.00000
      5      -2.8148      1.00000
      6      -0.0868      1.00000
      7       3.0319      0.90358
      8       5.7831     -0.00000
      9       6.6067     -0.00000
     10       7.2879     -0.00000
     11       7.8925     -0.00000
     12       9.0667      0.00000
     13       9.1819      0.00000
     14       9.4397      0.00000
     15      10.7139      0.00000
     16      12.2248      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4302      1.00000
      2      -8.5423      1.00000
      3      -7.1241      1.00000
      4      -5.2541      1.00000
      5      -2.8148      1.00000
      6      -0.0868      1.00000
      7       3.0319      0.90358
      8       5.7831     -0.00000
      9       6.6067     -0.00000
     10       7.2879     -0.00000
     11       7.8925     -0.00000
     12       9.0667      0.00000
     13       9.1819      0.00000
     14       9.4397      0.00000
     15      10.7140      0.00000
     16      12.4544      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5722      1.00000
      2      -6.6777      1.00000
      3      -5.2552      1.00000
      4      -3.3743      1.00000
      5      -0.9427      1.00000
      6       1.5809      1.00000
      7       2.5423      1.00009
      8       3.4926     -0.01698
      9       4.7805     -0.00000
     10       5.1044     -0.00000
     11       6.5125     -0.00000
     12       7.6528     -0.00000
     13       8.2257     -0.00000
     14       8.6967      0.00000
     15      10.5270      0.00000
     16      10.8508      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5722      1.00000
      2      -6.6777      1.00000
      3      -5.2552      1.00000
      4      -3.3743      1.00000
      5      -0.9427      1.00000
      6       1.5809      1.00000
      7       2.5423      1.00009
      8       3.4925     -0.01699
      9       4.7804     -0.00000
     10       5.1044     -0.00000
     11       6.5125     -0.00000
     12       7.6528     -0.00000
     13       8.2257     -0.00000
     14       8.6967      0.00000
     15      10.5201      0.00000
     16      10.8336      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5722      1.00000
      2      -6.6777      1.00000
      3      -5.2552      1.00000
      4      -3.3743      1.00000
      5      -0.9427      1.00000
      6       1.5809      1.00000
      7       2.5423      1.00009
      8       3.4926     -0.01699
      9       4.7804     -0.00000
     10       5.1044     -0.00000
     11       6.5125     -0.00000
     12       7.6528     -0.00000
     13       8.2257     -0.00000
     14       8.6967      0.00000
     15      10.5222      0.00000
     16      10.8395      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9611      1.00000
      2      -4.0611      1.00000
      3      -2.6559      1.00000
      4      -1.6151      1.00000
      5      -0.9925      1.00000
      6      -0.6004      1.00000
      7       0.7701      1.00000
      8       1.9866      1.00000
      9       2.7933      1.01598
     10       4.4031     -0.00000
     11       5.0870     -0.00000
     12       7.2281     -0.00000
     13       7.4951     -0.00000
     14       9.6899      0.00000
     15      10.0566      0.00000
     16      10.3573      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9611      1.00000
      2      -4.0611      1.00000
      3      -2.6559      1.00000
      4      -1.6151      1.00000
      5      -0.9925      1.00000
      6      -0.6004      1.00000
      7       0.7701      1.00000
      8       1.9866      1.00000
      9       2.7933      1.01598
     10       4.4031     -0.00000
     11       5.0870     -0.00000
     12       7.2281     -0.00000
     13       7.4951     -0.00000
     14       9.6899      0.00000
     15      10.0443      0.00000
     16      10.3607      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9611      1.00000
      2      -4.0611      1.00000
      3      -2.6559      1.00000
      4      -1.6151      1.00000
      5      -0.9925      1.00000
      6      -0.6004      1.00000
      7       0.7701      1.00000
      8       1.9866      1.00000
      9       2.7933      1.01598
     10       4.4031     -0.00000
     11       5.0870     -0.00000
     12       7.2281     -0.00000
     13       7.4951     -0.00000
     14       9.6900      0.00000
     15      10.0490      0.00000
     16      10.3596      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8012      1.00000
      2      -8.9146      1.00000
      3      -7.4977      1.00000
      4      -5.6312      1.00000
      5      -3.1973      1.00000
      6      -0.4588      1.00000
      7       2.6836      1.00263
      8       5.5664     -0.00000
      9       6.3440     -0.00000
     10       8.6963      0.00000
     11       8.7253      0.00000
     12       9.8755      0.00000
     13       9.9537      0.00000
     14      10.3684      0.00000
     15      10.5322      0.00000
     16      11.5827      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8012      1.00000
      2      -8.9146      1.00000
      3      -7.4977      1.00000
      4      -5.6312      1.00000
      5      -3.1973      1.00000
      6      -0.4588      1.00000
      7       2.6836      1.00263
      8       5.5664     -0.00000
      9       6.3440     -0.00000
     10       8.6963      0.00000
     11       8.7253      0.00000
     12       9.8756      0.00000
     13       9.9539      0.00000
     14      10.3680      0.00000
     15      10.5320      0.00000
     16      11.5841      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8012      1.00000
      2      -8.9146      1.00000
      3      -7.4977      1.00000
      4      -5.6312      1.00000
      5      -3.1973      1.00000
      6      -0.4588      1.00000
      7       2.6836      1.00263
      8       5.5664     -0.00000
      9       6.3440     -0.00000
     10       8.6963      0.00000
     11       8.7253      0.00000
     12       9.8756      0.00000
     13       9.9539      0.00000
     14      10.3682      0.00000
     15      10.5335      0.00000
     16      11.3999      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6787      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2073     -0.00000
     14       8.5804     -0.00000
     15       9.0298      0.00000
     16      10.1839      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6787      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2077     -0.00000
     14       8.5804     -0.00000
     15       9.0259      0.00000
     16      10.1487      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6787      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2072     -0.00000
     14       8.5870     -0.00000
     15       9.1865      0.00000
     16      10.1649      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6787      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2073     -0.00000
     14       8.5849     -0.00000
     15       9.2561      0.00000
     16      10.1205      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6787      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2076     -0.00000
     14       8.5826     -0.00000
     15       9.1739      0.00000
     16      10.1820      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3161      1.00000
      2      -7.4241      1.00000
      3      -6.0027      1.00000
      4      -4.1236      1.00000
      5      -1.6787      1.00000
      6       1.0059      1.00000
      7       3.9125     -0.00000
      8       5.0869     -0.00000
      9       5.9514     -0.00000
     10       6.8748     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2074     -0.00000
     14       8.5864     -0.00000
     15       9.0752      0.00000
     16      10.1795      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95938
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1319     -0.00000
     15       8.8014      0.00000
     16       9.4384      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95940
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2671     -0.00000
     14       8.1364     -0.00000
     15       8.8401      0.00000
     16       9.4255      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95939
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1318     -0.00000
     15       8.8174      0.00000
     16       9.4412      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95938
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1321     -0.00000
     15       8.8029      0.00000
     16       9.4335      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95939
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1318     -0.00000
     15       8.8061      0.00000
     16       9.4502      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0819      1.00000
      2      -5.1820      1.00000
      3      -3.7622      1.00000
      4      -1.8918      1.00000
      5       0.2757      1.00000
      6       0.6965      1.00000
      7       1.6952      1.00000
      8       3.0057      0.95939
      9       3.4813     -0.01947
     10       4.8139     -0.00000
     11       6.0892     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1316     -0.00000
     15       8.8068      0.00000
     16       9.4483      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1060      1.00000
      2      -3.0845      1.00000
      3      -2.2070      1.00000
      4      -2.1968      1.00000
      5      -1.0454      1.00000
      6      -0.6478      1.00000
      7       0.9052      1.00000
      8       1.6450      1.00000
      9       3.5965     -0.00320
     10       3.7442     -0.00010
     11       5.7607     -0.00000
     12       6.2273     -0.00000
     13       6.7867     -0.00000
     14       7.6158     -0.00000
     15       8.8308      0.00000
     16       8.9325      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1060      1.00000
      2      -3.0845      1.00000
      3      -2.2070      1.00000
      4      -2.1968      1.00000
      5      -1.0454      1.00000
      6      -0.6478      1.00000
      7       0.9052      1.00000
      8       1.6450      1.00000
      9       3.5965     -0.00321
     10       3.7442     -0.00010
     11       5.7607     -0.00000
     12       6.2273     -0.00000
     13       6.7867     -0.00000
     14       7.6158     -0.00000
     15       8.8311      0.00000
     16       8.8823      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1060      1.00000
      2      -3.0845      1.00000
      3      -2.2070      1.00000
      4      -2.1968      1.00000
      5      -1.0454      1.00000
      6      -0.6478      1.00000
      7       0.9052      1.00000
      8       1.6450      1.00000
      9       3.5965     -0.00321
     10       3.7442     -0.00010
     11       5.7607     -0.00000
     12       6.2273     -0.00000
     13       6.7867     -0.00000
     14       7.6159     -0.00000
     15       8.8569      0.00000
     16       9.2584      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4555      1.00000
      2      -5.5557      1.00000
      3      -4.1338      1.00000
      4      -2.2521      1.00000
      5       0.1381      1.00000
      6       2.5159      1.00004
      7       3.4270     -0.03153
      8       3.7387     -0.00011
      9       4.4904     -0.00000
     10       4.5518     -0.00000
     11       5.5397     -0.00000
     12       5.9053     -0.00000
     13       6.4178     -0.00000
     14       7.3363     -0.00000
     15       8.0020     -0.00000
     16       9.0184      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4555      1.00000
      2      -5.5557      1.00000
      3      -4.1338      1.00000
      4      -2.2521      1.00000
      5       0.1381      1.00000
      6       2.5159      1.00004
      7       3.4270     -0.03153
      8       3.7387     -0.00011
      9       4.4904     -0.00000
     10       4.5518     -0.00000
     11       5.5397     -0.00000
     12       5.9053     -0.00000
     13       6.4177     -0.00000
     14       7.3357     -0.00000
     15       8.0040     -0.00000
     16       9.0931      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4555      1.00000
      2      -5.5557      1.00000
      3      -4.1338      1.00000
      4      -2.2521      1.00000
      5       0.1381      1.00000
      6       2.5159      1.00004
      7       3.4270     -0.03153
      8       3.7387     -0.00011
      9       4.4904     -0.00000
     10       4.5518     -0.00000
     11       5.5397     -0.00000
     12       5.9053     -0.00000
     13       6.4177     -0.00000
     14       7.3411     -0.00000
     15       8.0208     -0.00000
     16       8.9553      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01572
     10       3.4958     -0.01639
     11       4.1738     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0827     -0.00000
     16       8.5269     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1738     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3180     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1738     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3313     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01572
     10       3.4958     -0.01639
     11       4.1738     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3362     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1738     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3426     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8431      1.00000
      2      -2.9387      1.00000
      3      -1.5454      1.00000
      4      -0.5122      1.00000
      5       0.0983      1.00000
      6       0.4856      1.00000
      7       1.8332      1.00000
      8       2.5437      1.00009
      9       2.9600      1.01573
     10       3.4958     -0.01639
     11       4.1738     -0.00000
     12       5.3011     -0.00000
     13       5.5954     -0.00000
     14       6.4135     -0.00000
     15       7.0825     -0.00000
     16       8.3145     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9090      1.00000
      2      -0.8918      1.00000
      3      -0.8392      1.00000
      4      -0.0230      1.00000
      5       0.0118      1.00000
      6       0.0266      1.00000
      7       1.0689      1.00000
      8       1.0736      1.00000
      9       1.7850      1.00000
     10       2.6839      1.00263
     11       4.0947     -0.00000
     12       4.1110     -0.00000
     13       5.9730     -0.00000
     14       5.9967     -0.00000
     15       6.0319     -0.00000
     16       8.0304     -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
  8.065  13.766  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.766  23.494  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.494   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
116.117 -62.019  -0.000  -0.052  -0.000  -0.000  -0.027   0.000
-62.019  33.126   0.000   0.019   0.000   0.000   0.016  -0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.052   0.019  -0.000   1.720  -0.000   0.000  -0.264   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
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    124.9967: real time    125.8756
    FORNL :  cpu time      0.4285: real time      0.4346
    FORCOR:  cpu time      1.9659: real time      1.9766
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.251E-05 0.684E-05 0.183E+03   0.438E-13 0.275E-13 -.182E+03   0.602E-06 -.965E-05 -.132E+01
   0.755E-06 0.125E-04 0.911E+02   0.248E-15 0.158E-15 -.911E+02   0.106E-05 -.902E-05 0.644E-01
   -.338E-07 -.423E-05 -.542E+00   -.145E-12 -.800E-13 0.478E+00   -.925E-06 0.211E-05 0.413E-01
   -.930E-05 0.543E-05 -.920E+02   0.132E-12 0.748E-13 0.919E+02   0.144E-04 -.199E-05 0.115E+00
   -.144E-04 0.165E-05 -.181E+03   -.403E-13 -.194E-13 0.180E+03   0.134E-04 -.358E-05 0.113E+01
 -----------------------------------------------------------------------------------------------
   -.279E-04 0.227E-04 -.355E-01   -.971E-14 0.313E-14 0.284E-13   0.285E-04 -.221E-04 0.297E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000003     -0.156025
      0.00000      0.00000      2.33311         0.000002      0.000004      0.073525
      1.42873      0.82488      4.66209        -0.000002     -0.000003     -0.021925
      2.85746      1.64976      6.99170         0.000004      0.000003      0.037268
      0.00000      0.00000      9.36385        -0.000001     -0.000002      0.067157
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.004628


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80264354 eV

  energy  without entropy=      -13.81253915  energy(sigma->0) =      -13.80594208
 
 d Force = 0.6821346E-03[ 0.618E-03, 0.746E-03]  d Energy = 0.6761632E-03 0.597E-05
 d Force = 0.1522903E+01[ 0.152E+01, 0.152E+01]  d Ewald  = 0.1522903E+01-0.177E-06


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


    POTLOK:  cpu time      1.9686: real time      1.9798


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.308E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9912
 eigenvalue spectrum of G is  5.9912


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


    WAVPRE:  cpu time      0.0060: real time      0.1418
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0491: real time      0.0493
    POTLOK:  cpu time      1.9679: real time      1.9798
    EDDIAG:  cpu time    181.4073: real time    182.9015
    CHARGE:  cpu time      0.1718: real time      0.1733
 writing wavefunctions
     LOOP+:  cpu time   2507.7143: real time   2529.6425


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


    POTLOK:  cpu time      0.7246: real time      0.7304
    SETDIJ:  cpu time      1.2394: real time      1.2450
    TRIAL :  cpu time    181.4430: real time    182.9079
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.5874: real time    185.0658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4186140E-02  (-0.5267840E-02)
 number of electron      15.0000000 magnetization       0.0000042
 augmentation part       -0.0010654 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -697.26851893
  -exchange      EXHF   =        33.25984177
  -V(xc)+E(xc)   XCENC  =       -83.55261567
  PAW double counting   =    100963.34485925  -100862.38709415
  entropy T*S    EENTRO =         0.00924445
  eigenvalues    EBANDS =       -34.39598348
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79845264 eV

  energy without entropy =      -13.80769709  energy(sigma->0) =      -13.80153412
  exchange ACFDT corr.  =         0.00116411  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2351: real time      1.2403
    TRIAL :  cpu time    180.2935: real time    181.7472
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.4245: real time    183.8912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435971E-02  (-0.5633845E-02)
 number of electron      15.0000000 magnetization       0.0000053
 augmentation part       -0.0010588 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.40526734
  -exchange      EXHF   =        33.25501315
  -V(xc)+E(xc)   XCENC  =       -83.55430051
  PAW double counting   =    100945.80408861  -100844.84616470
  entropy T*S    EENTRO =         0.00915741
  eigenvalues    EBANDS =       -35.25414221
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79988861 eV

  energy without entropy =      -13.80904602  energy(sigma->0) =      -13.80294108
  exchange ACFDT corr.  =         0.00098702  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2437: real time      1.2489
    TRIAL :  cpu time    180.7197: real time    182.1769
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    182.8597: real time    184.3298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871583E-02  (-0.2282986E-02)
 number of electron      15.0000000 magnetization       0.0000066
 augmentation part       -0.0010619 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -695.93470117
  -exchange      EXHF   =        33.25144766
  -V(xc)+E(xc)   XCENC  =       -83.55560045
  PAW double counting   =    100939.83101365  -100838.87309309
  entropy T*S    EENTRO =         0.00921620
  eigenvalues    EBANDS =       -35.72162414
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80176019 eV

  energy without entropy =      -13.81097639  energy(sigma->0) =      -13.80483226
  exchange ACFDT corr.  =         0.00089587  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2433: real time      1.2486
    TRIAL :  cpu time    180.5663: real time    182.0180
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.7066: real time    184.1712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181008E-02  (-0.4733033E-03)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0010701 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.06567415
  -exchange      EXHF   =        33.25046882
  -V(xc)+E(xc)   XCENC  =       -83.55595698
  PAW double counting   =    100944.78470475  -100843.82684439
  entropy T*S    EENTRO =         0.00928349
  eigenvalues    EBANDS =       -35.59049538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80294120 eV

  energy without entropy =      -13.81222469  energy(sigma->0) =      -13.80603569
  exchange ACFDT corr.  =         0.00102624  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2435: real time      1.2490
    TRIAL :  cpu time    181.6334: real time    183.0885
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1726: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    183.7749: real time    185.2433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3203380E-03  (-0.4455959E-03)
 number of electron      15.0000000 magnetization       0.0000075
 augmentation part       -0.0010754 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.29929965
  -exchange      EXHF   =        33.25106644
  -V(xc)+E(xc)   XCENC  =       -83.55578609
  PAW double counting   =    100954.53814195  -100853.58044252
  entropy T*S    EENTRO =         0.00929111
  eigenvalues    EBANDS =       -35.35786510
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80326154 eV

  energy without entropy =      -13.81255264  energy(sigma->0) =      -13.80635857
  exchange ACFDT corr.  =         0.00105624  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2423: real time      1.2478
    TRIAL :  cpu time    181.1488: real time    182.6080
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    183.2882: real time    184.7602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405689E-03  (-0.4110778E-03)
 number of electron      15.0000000 magnetization       0.0000075
 augmentation part       -0.0010754 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.32746538
  -exchange      EXHF   =        33.25172358
  -V(xc)+E(xc)   XCENC  =       -83.55559191
  PAW double counting   =    100965.93867423  -100864.98111732
  entropy T*S    EENTRO =         0.00927293
  eigenvalues    EBANDS =       -35.33055635
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80340211 eV

  energy without entropy =      -13.81267504  energy(sigma->0) =      -13.80649308
  exchange ACFDT corr.  =         0.00107108  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7275
    SETDIJ:  cpu time      1.2433: real time      1.2489
    TRIAL :  cpu time    180.8492: real time    182.3077
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.9894: real time    184.4610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1383409E-03  (-0.1439926E-03)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0010709 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.25276777
  -exchange      EXHF   =        33.25201356
  -V(xc)+E(xc)   XCENC  =       -83.55549252
  PAW double counting   =    100980.26849763  -100879.31098984
  entropy T*S    EENTRO =         0.00926532
  eigenvalues    EBANDS =       -35.40571438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80354045 eV

  energy without entropy =      -13.81280576  energy(sigma->0) =      -13.80662889
  exchange ACFDT corr.  =         0.00105343  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      1.2429: real time      1.2486
    TRIAL :  cpu time    180.3552: real time    181.8077
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    182.4951: real time    183.9606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7893014E-04  (-0.4473096E-04)
 number of electron      15.0000000 magnetization       0.0000071
 augmentation part       -0.0010638 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.24755839
  -exchange      EXHF   =        33.25231390
  -V(xc)+E(xc)   XCENC  =       -83.55539228
  PAW double counting   =    100999.11347286  -100898.15597413
  entropy T*S    EENTRO =         0.00927211
  eigenvalues    EBANDS =       -35.41138659
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80361938 eV

  energy without entropy =      -13.81289149  energy(sigma->0) =      -13.80671008
  exchange ACFDT corr.  =         0.00104934  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7272
    SETDIJ:  cpu time      1.2431: real time      1.2484
    TRIAL :  cpu time    180.9927: real time    182.4518
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.1321: real time    184.6039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3431883E-04  (-0.4354683E-04)
 number of electron      15.0000000 magnetization       0.0000070
 augmentation part       -0.0010554 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.30120454
  -exchange      EXHF   =        33.25248691
  -V(xc)+E(xc)   XCENC  =       -83.55533001
  PAW double counting   =    101019.48263583  -100918.52515964
  entropy T*S    EENTRO =         0.00927397
  eigenvalues    EBANDS =       -35.35799429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80365370 eV

  energy without entropy =      -13.81292766  energy(sigma->0) =      -13.80674502
  exchange ACFDT corr.  =         0.00105020  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7274
    SETDIJ:  cpu time      1.2372: real time      1.2427
    TRIAL :  cpu time    181.1070: real time    182.5638
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    183.2407: real time    184.7103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1742986E-04  (-0.3541017E-04)
 number of electron      15.0000000 magnetization       0.0000067
 augmentation part       -0.0010473 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.32552708
  -exchange      EXHF   =        33.25241769
  -V(xc)+E(xc)   XCENC  =       -83.55534937
  PAW double counting   =    101037.89892589  -100936.94144942
  entropy T*S    EENTRO =         0.00926445
  eigenvalues    EBANDS =       -35.33360275
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80367113 eV

  energy without entropy =      -13.81293557  energy(sigma->0) =      -13.80675927
  exchange ACFDT corr.  =         0.00104784  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7276
    SETDIJ:  cpu time      1.2430: real time      1.2487
    TRIAL :  cpu time    181.2102: real time    182.6696
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.3505: real time    184.8227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1541723E-04  (-0.1372996E-04)
 number of electron      15.0000000 magnetization       0.0000065
 augmentation part       -0.0010406 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.29992335
  -exchange      EXHF   =        33.25223574
  -V(xc)+E(xc)   XCENC  =       -83.55541431
  PAW double counting   =    101052.90255813  -100951.94505225
  entropy T*S    EENTRO =         0.00925534
  eigenvalues    EBANDS =       -35.35899489
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80368654 eV

  energy without entropy =      -13.81294189  energy(sigma->0) =      -13.80677166
  exchange ACFDT corr.  =         0.00104087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7284
    SETDIJ:  cpu time      1.2435: real time      1.2487
    TRIAL :  cpu time    181.4176: real time    182.8841
    CORREC:  cpu time      0.0022: real time      0.0023
    EDDIAG:  cpu time    181.7512: real time    183.2725
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    365.3098: real time    368.3104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8280695E-05  (-0.3644500E-05)
 number of electron      15.0000000 magnetization       0.0000062
 augmentation part       -0.0010355 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.61025569
  -Hartree energ DENC   =      -696.26895148
  -exchange      EXHF   =        33.25207897
  -V(xc)+E(xc)   XCENC  =       -83.55546564
  PAW double counting   =    101064.96073774  -100964.00320385
  entropy T*S    EENTRO =         0.00925300
  eigenvalues    EBANDS =       -35.38979367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80369482 eV

  energy without entropy =      -13.81294782  energy(sigma->0) =      -13.80677916
  exchange ACFDT corr.  =         0.00103440  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9698


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8348       2 -69.8553       3 -69.7576       4 -69.8892       5 -69.8525
 
 
 
 E-fermi :   3.1456     XC(G=0):  -5.1235     alpha+bet : -8.9779

 Fermi energy:         3.1456196499

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9058      1.00000
      2     -10.0178      1.00000
      3      -8.6118      1.00000
      4      -6.7673      1.00000
      5      -4.3599      1.00000
      6      -1.5896      1.00000
      7       1.5506      1.00000
      8       4.6107     -0.00000
      9       5.4228     -0.00000
     10       7.9290     -0.00000
     11       7.9830     -0.00000
     12      11.8986      0.00000
     13      12.1698      0.00000
     14      16.0530      0.00000
     15      16.1865      0.00000
     16      16.3530      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5350      1.00000
      2      -9.6458      1.00000
      3      -8.2383      1.00000
      4      -6.3899      1.00000
      5      -3.9751      1.00000
      6      -1.2134      1.00000
      7       1.9298      1.00000
      8       4.9341     -0.00000
      9       5.7323     -0.00000
     10       8.2240     -0.00000
     11       8.2732     -0.00000
     12      11.8305      0.00000
     13      12.1507      0.00000
     14      12.2771      0.00000
     15      12.8894      0.00000
     16      13.7487      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5350      1.00000
      2      -9.6458      1.00000
      3      -8.2383      1.00000
      4      -6.3899      1.00000
      5      -3.9751      1.00000
      6      -1.2134      1.00000
      7       1.9298      1.00000
      8       4.9341     -0.00000
      9       5.7323     -0.00000
     10       8.2240     -0.00000
     11       8.2732     -0.00000
     12      11.8305      0.00000
     13      12.1506      0.00000
     14      12.2771      0.00000
     15      12.8880      0.00000
     16      13.7609      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5350      1.00000
      2      -9.6458      1.00000
      3      -8.2383      1.00000
      4      -6.3899      1.00000
      5      -3.9751      1.00000
      6      -1.2134      1.00000
      7       1.9298      1.00000
      8       4.9341     -0.00000
      9       5.7323     -0.00000
     10       8.2240     -0.00000
     11       8.2732     -0.00000
     12      11.8305      0.00000
     13      12.1506      0.00000
     14      12.2771      0.00000
     15      12.8879      0.00000
     16      13.7058      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4220      1.00000
      2      -8.5290      1.00000
      3      -7.1175      1.00000
      4      -5.2579      1.00000
      5      -2.8247      1.00000
      6      -0.0908      1.00000
      7       3.0175      0.93386
      8       5.7728     -0.00000
      9       6.6058     -0.00000
     10       7.2923     -0.00000
     11       7.9043     -0.00000
     12       9.0665      0.00000
     13       9.1851      0.00000
     14       9.4351      0.00000
     15      10.7116      0.00000
     16      12.3685      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4220      1.00000
      2      -8.5290      1.00000
      3      -7.1175      1.00000
      4      -5.2579      1.00000
      5      -2.8247      1.00000
      6      -0.0908      1.00000
      7       3.0175      0.93385
      8       5.7728     -0.00000
      9       6.6058     -0.00000
     10       7.2923     -0.00000
     11       7.9043     -0.00000
     12       9.0665      0.00000
     13       9.1851      0.00000
     14       9.4351      0.00000
     15      10.7116      0.00000
     16      12.1053      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4220      1.00000
      2      -8.5290      1.00000
      3      -7.1175      1.00000
      4      -5.2579      1.00000
      5      -2.8247      1.00000
      6      -0.0908      1.00000
      7       3.0175      0.93385
      8       5.7728     -0.00000
      9       6.6058     -0.00000
     10       7.2923     -0.00000
     11       7.9043     -0.00000
     12       9.0665      0.00000
     13       9.1851      0.00000
     14       9.4351      0.00000
     15      10.7116      0.00000
     16      12.0808      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5639      1.00000
      2      -6.6640      1.00000
      3      -5.2481      1.00000
      4      -3.3777      1.00000
      5      -0.9519      1.00000
      6       1.5801      1.00000
      7       2.5480      1.00011
      8       3.5045     -0.01433
      9       4.7873     -0.00000
     10       5.0929     -0.00000
     11       6.5096     -0.00000
     12       7.6403     -0.00000
     13       8.2247     -0.00000
     14       8.6889      0.00000
     15      10.5178      0.00000
     16      10.8237      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5639      1.00000
      2      -6.6640      1.00000
      3      -5.2481      1.00000
      4      -3.3777      1.00000
      5      -0.9519      1.00000
      6       1.5801      1.00000
      7       2.5480      1.00011
      8       3.5045     -0.01433
      9       4.7873     -0.00000
     10       5.0929     -0.00000
     11       6.5096     -0.00000
     12       7.6403     -0.00000
     13       8.2247     -0.00000
     14       8.6889      0.00000
     15      10.5154      0.00000
     16      10.8204      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5639      1.00000
      2      -6.6640      1.00000
      3      -5.2481      1.00000
      4      -3.3777      1.00000
      5      -0.9519      1.00000
      6       1.5801      1.00000
      7       2.5480      1.00011
      8       3.5045     -0.01433
      9       4.7873     -0.00000
     10       5.0929     -0.00000
     11       6.5096     -0.00000
     12       7.6403     -0.00000
     13       8.2247     -0.00000
     14       8.6889      0.00000
     15      10.5219      0.00000
     16      10.8468      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9527      1.00000
      2      -4.0469      1.00000
      3      -2.6479      1.00000
      4      -1.6068      1.00000
      5      -0.9879      1.00000
      6      -0.5923      1.00000
      7       0.7752      1.00000
      8       1.9799      1.00000
      9       2.7898      1.01552
     10       4.4001     -0.00000
     11       5.0781     -0.00000
     12       7.2183     -0.00000
     13       7.4895     -0.00000
     14       9.6777      0.00000
     15      10.0360      0.00000
     16      10.3590      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9527      1.00000
      2      -4.0469      1.00000
      3      -2.6479      1.00000
      4      -1.6068      1.00000
      5      -0.9879      1.00000
      6      -0.5923      1.00000
      7       0.7752      1.00000
      8       1.9799      1.00000
      9       2.7898      1.01552
     10       4.4001     -0.00000
     11       5.0781     -0.00000
     12       7.2183     -0.00000
     13       7.4895     -0.00000
     14       9.6771      0.00000
     15      10.0361      0.00000
     16      10.3591      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9527      1.00000
      2      -4.0469      1.00000
      3      -2.6479      1.00000
      4      -1.6068      1.00000
      5      -0.9879      1.00000
      6      -0.5923      1.00000
      7       0.7752      1.00000
      8       1.9799      1.00000
      9       2.7898      1.01552
     10       4.4001     -0.00000
     11       5.0781     -0.00000
     12       7.2183     -0.00000
     13       7.4895     -0.00000
     14       9.6771      0.00000
     15      10.0316      0.00000
     16      10.3563      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7931      1.00000
      2      -8.9014      1.00000
      3      -7.4912      1.00000
      4      -5.6351      1.00000
      5      -3.2073      1.00000
      6      -0.4629      1.00000
      7       2.6687      1.00198
      8       5.5533     -0.00000
      9       6.3430     -0.00000
     10       8.6928      0.00000
     11       8.7257      0.00000
     12       9.8796      0.00000
     13       9.9573      0.00000
     14      10.3804      0.00000
     15      10.5446      0.00000
     16      11.4142      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7931      1.00000
      2      -8.9014      1.00000
      3      -7.4912      1.00000
      4      -5.6351      1.00000
      5      -3.2073      1.00000
      6      -0.4629      1.00000
      7       2.6687      1.00198
      8       5.5533     -0.00000
      9       6.3430     -0.00000
     10       8.6928      0.00000
     11       8.7257      0.00000
     12       9.8796      0.00000
     13       9.9574      0.00000
     14      10.3802      0.00000
     15      10.5448      0.00000
     16      11.4095      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7931      1.00000
      2      -8.9014      1.00000
      3      -7.4912      1.00000
      4      -5.6351      1.00000
      5      -3.2073      1.00000
      6      -0.4629      1.00000
      7       2.6687      1.00198
      8       5.5533     -0.00000
      9       6.3430     -0.00000
     10       8.6928      0.00000
     11       8.7257      0.00000
     12       9.8796      0.00000
     13       9.9580      0.00000
     14      10.3808      0.00000
     15      10.5448      0.00000
     16      11.7182      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2115     -0.00000
     14       8.5863     -0.00000
     15       9.0312      0.00000
     16      10.1759      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2114     -0.00000
     14       8.5865     -0.00000
     15       9.0332      0.00000
     16      10.1058      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2113     -0.00000
     14       8.5864     -0.00000
     15       9.0306      0.00000
     16      10.0260      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2114     -0.00000
     14       8.5863     -0.00000
     15       9.0316      0.00000
     16      10.1582      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2113     -0.00000
     14       8.5863     -0.00000
     15       9.0542      0.00000
     16      10.0697      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2114     -0.00000
     14       8.5868     -0.00000
     15       9.0452      0.00000
     16      10.0960      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94681
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.7938      0.00000
     16       9.4333      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94681
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.7979      0.00000
     16       9.4353      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94681
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1382     -0.00000
     15       8.8042      0.00000
     16       9.4445      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94681
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.7984      0.00000
     16       9.4495      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94681
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1380     -0.00000
     15       8.8236      0.00000
     16       9.4416      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94681
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.7941      0.00000
     16       9.4487      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0973      1.00000
      2      -3.0761      1.00000
      3      -2.1916      1.00000
      4      -2.1832      1.00000
      5      -1.0363      1.00000
      6      -0.6405      1.00000
      7       0.9024      1.00000
      8       1.6416      1.00000
      9       3.5893     -0.00363
     10       3.7347     -0.00012
     11       5.7613     -0.00000
     12       6.2240     -0.00000
     13       6.7911     -0.00000
     14       7.6260     -0.00000
     15       8.8167      0.00000
     16       8.8778      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0973      1.00000
      2      -3.0761      1.00000
      3      -2.1916      1.00000
      4      -2.1832      1.00000
      5      -1.0363      1.00000
      6      -0.6405      1.00000
      7       0.9024      1.00000
      8       1.6416      1.00000
      9       3.5893     -0.00363
     10       3.7347     -0.00012
     11       5.7613     -0.00000
     12       6.2240     -0.00000
     13       6.7911     -0.00000
     14       7.6260     -0.00000
     15       8.8147      0.00000
     16       8.8802      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0973      1.00000
      2      -3.0761      1.00000
      3      -2.1916      1.00000
      4      -2.1832      1.00000
      5      -1.0363      1.00000
      6      -0.6405      1.00000
      7       0.9024      1.00000
      8       1.6416      1.00000
      9       3.5893     -0.00363
     10       3.7347     -0.00012
     11       5.7613     -0.00000
     12       6.2240     -0.00000
     13       6.7911     -0.00000
     14       7.6260     -0.00000
     15       8.8172      0.00000
     16       8.9010      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4472      1.00000
      2      -5.5418      1.00000
      3      -4.1264      1.00000
      4      -2.2553      1.00000
      5       0.1296      1.00000
      6       2.5169      1.00004
      7       3.4344     -0.02958
      8       3.7445     -0.00009
      9       4.5036     -0.00000
     10       4.5628     -0.00000
     11       5.5484     -0.00000
     12       5.9097     -0.00000
     13       6.4072     -0.00000
     14       7.3330     -0.00000
     15       7.9972     -0.00000
     16       8.8254      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4472      1.00000
      2      -5.5418      1.00000
      3      -4.1264      1.00000
      4      -2.2553      1.00000
      5       0.1296      1.00000
      6       2.5169      1.00004
      7       3.4344     -0.02958
      8       3.7445     -0.00009
      9       4.5036     -0.00000
     10       4.5628     -0.00000
     11       5.5484     -0.00000
     12       5.9097     -0.00000
     13       6.4072     -0.00000
     14       7.3336     -0.00000
     15       8.0072     -0.00000
     16       9.1412      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4472      1.00000
      2      -5.5418      1.00000
      3      -4.1264      1.00000
      4      -2.2553      1.00000
      5       0.1296      1.00000
      6       2.5169      1.00004
      7       3.4344     -0.02958
      8       3.7445     -0.00009
      9       4.5036     -0.00000
     10       4.5628     -0.00000
     11       5.5484     -0.00000
     12       5.9097     -0.00000
     13       6.4072     -0.00000
     14       7.3346     -0.00000
     15       8.0202     -0.00000
     16       9.1173      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01047
     10       3.5003     -0.01520
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3108     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01047
     10       3.5003     -0.01520
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.4109     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01046
     10       3.5003     -0.01520
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.2970     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01048
     10       3.5003     -0.01520
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3015     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01047
     10       3.5003     -0.01520
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3123     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01046
     10       3.5003     -0.01519
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3009     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9004      1.00000
      2      -0.8824      1.00000
      3      -0.8312      1.00000
      4      -0.0107      1.00000
      5       0.0257      1.00000
      6       0.0450      1.00000
      7       1.0731      1.00000
      8       1.0883      1.00000
      9       1.7902      1.00000
     10       2.6818      1.00255
     11       4.0891     -0.00000
     12       4.1081     -0.00000
     13       5.9586     -0.00000
     14       5.9940     -0.00000
     15       6.0218     -0.00000
     16       8.0350     -0.00000
 Fermi energy:         3.1456196499

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9058      1.00000
      2     -10.0178      1.00000
      3      -8.6118      1.00000
      4      -6.7673      1.00000
      5      -4.3599      1.00000
      6      -1.5896      1.00000
      7       1.5506      1.00000
      8       4.6107     -0.00000
      9       5.4228     -0.00000
     10       7.9290     -0.00000
     11       7.9830     -0.00000
     12      11.8986      0.00000
     13      12.1698      0.00000
     14      16.0539      0.00000
     15      16.1207      0.00000
     16      16.7062      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5350      1.00000
      2      -9.6458      1.00000
      3      -8.2383      1.00000
      4      -6.3899      1.00000
      5      -3.9751      1.00000
      6      -1.2134      1.00000
      7       1.9298      1.00000
      8       4.9341     -0.00000
      9       5.7323     -0.00000
     10       8.2240     -0.00000
     11       8.2732     -0.00000
     12      11.8305      0.00000
     13      12.1506      0.00000
     14      12.2772      0.00000
     15      12.8880      0.00000
     16      13.7058      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5350      1.00000
      2      -9.6458      1.00000
      3      -8.2383      1.00000
      4      -6.3899      1.00000
      5      -3.9751      1.00000
      6      -1.2134      1.00000
      7       1.9298      1.00000
      8       4.9341     -0.00000
      9       5.7323     -0.00000
     10       8.2240     -0.00000
     11       8.2732     -0.00000
     12      11.8305      0.00000
     13      12.1506      0.00000
     14      12.2771      0.00000
     15      12.8880      0.00000
     16      13.7125      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5350      1.00000
      2      -9.6458      1.00000
      3      -8.2383      1.00000
      4      -6.3899      1.00000
      5      -3.9751      1.00000
      6      -1.2134      1.00000
      7       1.9298      1.00000
      8       4.9341     -0.00000
      9       5.7323     -0.00000
     10       8.2240     -0.00000
     11       8.2732     -0.00000
     12      11.8305      0.00000
     13      12.1506      0.00000
     14      12.2771      0.00000
     15      12.8888      0.00000
     16      13.7208      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4220      1.00000
      2      -8.5290      1.00000
      3      -7.1175      1.00000
      4      -5.2579      1.00000
      5      -2.8247      1.00000
      6      -0.0908      1.00000
      7       3.0176      0.93383
      8       5.7728     -0.00000
      9       6.6058     -0.00000
     10       7.2923     -0.00000
     11       7.9043     -0.00000
     12       9.0665      0.00000
     13       9.1851      0.00000
     14       9.4351      0.00000
     15      10.7116      0.00000
     16      12.1826      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4220      1.00000
      2      -8.5290      1.00000
      3      -7.1175      1.00000
      4      -5.2579      1.00000
      5      -2.8247      1.00000
      6      -0.0908      1.00000
      7       3.0176      0.93383
      8       5.7728     -0.00000
      9       6.6058     -0.00000
     10       7.2923     -0.00000
     11       7.9043     -0.00000
     12       9.0665      0.00000
     13       9.1851      0.00000
     14       9.4350      0.00000
     15      10.7116      0.00000
     16      12.1824      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4220      1.00000
      2      -8.5290      1.00000
      3      -7.1175      1.00000
      4      -5.2579      1.00000
      5      -2.8247      1.00000
      6      -0.0908      1.00000
      7       3.0176      0.93383
      8       5.7728     -0.00000
      9       6.6058     -0.00000
     10       7.2923     -0.00000
     11       7.9043     -0.00000
     12       9.0665      0.00000
     13       9.1851      0.00000
     14       9.4351      0.00000
     15      10.7116      0.00000
     16      12.3593      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5639      1.00000
      2      -6.6640      1.00000
      3      -5.2481      1.00000
      4      -3.3777      1.00000
      5      -0.9519      1.00000
      6       1.5801      1.00000
      7       2.5480      1.00011
      8       3.5045     -0.01433
      9       4.7873     -0.00000
     10       5.0929     -0.00000
     11       6.5096     -0.00000
     12       7.6403     -0.00000
     13       8.2247     -0.00000
     14       8.6889      0.00000
     15      10.5229      0.00000
     16      10.8438      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5639      1.00000
      2      -6.6640      1.00000
      3      -5.2481      1.00000
      4      -3.3777      1.00000
      5      -0.9519      1.00000
      6       1.5801      1.00000
      7       2.5480      1.00011
      8       3.5045     -0.01433
      9       4.7873     -0.00000
     10       5.0929     -0.00000
     11       6.5096     -0.00000
     12       7.6403     -0.00000
     13       8.2247     -0.00000
     14       8.6889      0.00000
     15      10.5169      0.00000
     16      10.8272      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5639      1.00000
      2      -6.6640      1.00000
      3      -5.2481      1.00000
      4      -3.3777      1.00000
      5      -0.9519      1.00000
      6       1.5801      1.00000
      7       2.5480      1.00011
      8       3.5045     -0.01433
      9       4.7873     -0.00000
     10       5.0929     -0.00000
     11       6.5096     -0.00000
     12       7.6403     -0.00000
     13       8.2247     -0.00000
     14       8.6889      0.00000
     15      10.5184      0.00000
     16      10.8336      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9527      1.00000
      2      -4.0469      1.00000
      3      -2.6479      1.00000
      4      -1.6068      1.00000
      5      -0.9879      1.00000
      6      -0.5923      1.00000
      7       0.7752      1.00000
      8       1.9799      1.00000
      9       2.7898      1.01552
     10       4.4001     -0.00000
     11       5.0781     -0.00000
     12       7.2183     -0.00000
     13       7.4895     -0.00000
     14       9.6775      0.00000
     15      10.0474      0.00000
     16      10.3564      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9527      1.00000
      2      -4.0469      1.00000
      3      -2.6479      1.00000
      4      -1.6068      1.00000
      5      -0.9879      1.00000
      6      -0.5923      1.00000
      7       0.7752      1.00000
      8       1.9799      1.00000
      9       2.7898      1.01552
     10       4.4001     -0.00000
     11       5.0781     -0.00000
     12       7.2183     -0.00000
     13       7.4895     -0.00000
     14       9.6775      0.00000
     15      10.0375      0.00000
     16      10.3595      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9527      1.00000
      2      -4.0469      1.00000
      3      -2.6479      1.00000
      4      -1.6068      1.00000
      5      -0.9879      1.00000
      6      -0.5923      1.00000
      7       0.7752      1.00000
      8       1.9799      1.00000
      9       2.7898      1.01552
     10       4.4001     -0.00000
     11       5.0781     -0.00000
     12       7.2183     -0.00000
     13       7.4895     -0.00000
     14       9.6772      0.00000
     15      10.0413      0.00000
     16      10.3586      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7931      1.00000
      2      -8.9014      1.00000
      3      -7.4912      1.00000
      4      -5.6351      1.00000
      5      -3.2073      1.00000
      6      -0.4629      1.00000
      7       2.6687      1.00198
      8       5.5533     -0.00000
      9       6.3430     -0.00000
     10       8.6928      0.00000
     11       8.7257      0.00000
     12       9.8796      0.00000
     13       9.9574      0.00000
     14      10.3803      0.00000
     15      10.5447      0.00000
     16      11.5370      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7931      1.00000
      2      -8.9014      1.00000
      3      -7.4912      1.00000
      4      -5.6351      1.00000
      5      -3.2073      1.00000
      6      -0.4629      1.00000
      7       2.6687      1.00198
      8       5.5533     -0.00000
      9       6.3430     -0.00000
     10       8.6928      0.00000
     11       8.7257      0.00000
     12       9.8796      0.00000
     13       9.9575      0.00000
     14      10.3802      0.00000
     15      10.5446      0.00000
     16      11.5035      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7931      1.00000
      2      -8.9014      1.00000
      3      -7.4912      1.00000
      4      -5.6351      1.00000
      5      -3.2073      1.00000
      6      -0.4629      1.00000
      7       2.6687      1.00198
      8       5.5533     -0.00000
      9       6.3430     -0.00000
     10       8.6928      0.00000
     11       8.7257      0.00000
     12       9.8796      0.00000
     13       9.9575      0.00000
     14      10.3802      0.00000
     15      10.5453      0.00000
     16      11.4029      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2114     -0.00000
     14       8.5863     -0.00000
     15       9.0322      0.00000
     16      10.1790      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2115     -0.00000
     14       8.5863     -0.00000
     15       9.0306      0.00000
     16      10.1371      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2114     -0.00000
     14       8.5889     -0.00000
     15       9.1218      0.00000
     16      10.1536      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2115     -0.00000
     14       8.5881     -0.00000
     15       9.0632      0.00000
     16      10.1098      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2116     -0.00000
     14       8.5871     -0.00000
     15       9.0892      0.00000
     16      10.1763      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3079      1.00000
      2      -7.4105      1.00000
      3      -5.9958      1.00000
      4      -4.1272      1.00000
      5      -1.6884      1.00000
      6       1.0024      1.00000
      7       3.9032     -0.00000
      8       5.0914     -0.00000
      9       5.9631     -0.00000
     10       6.8676     -0.00000
     11       7.1880     -0.00000
     12       7.6221     -0.00000
     13       8.2115     -0.00000
     14       8.5884     -0.00000
     15       9.0500      0.00000
     16      10.1730      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94677
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.7927      0.00000
     16       9.4353      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94680
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2678     -0.00000
     14       8.1383     -0.00000
     15       8.8180      0.00000
     16       9.4226      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94679
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.8017      0.00000
     16       9.4375      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94677
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2676     -0.00000
     14       8.1380     -0.00000
     15       8.7934      0.00000
     16       9.4310      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94678
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.7963      0.00000
     16       9.4462      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0735      1.00000
      2      -5.1680      1.00000
      3      -3.7546      1.00000
      4      -1.8947      1.00000
      5       0.2731      1.00000
      6       0.7030      1.00000
      7       1.7044      1.00000
      8       3.0118      0.94679
      9       3.4801     -0.01946
     10       4.8114     -0.00000
     11       6.0819     -0.00000
     12       6.8170     -0.00000
     13       7.2675     -0.00000
     14       8.1379     -0.00000
     15       8.7952      0.00000
     16       9.4443      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0973      1.00000
      2      -3.0761      1.00000
      3      -2.1916      1.00000
      4      -2.1832      1.00000
      5      -1.0363      1.00000
      6      -0.6405      1.00000
      7       0.9024      1.00000
      8       1.6416      1.00000
      9       3.5893     -0.00363
     10       3.7347     -0.00012
     11       5.7613     -0.00000
     12       6.2240     -0.00000
     13       6.7911     -0.00000
     14       7.6260     -0.00000
     15       8.8204      0.00000
     16       8.9132      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0973      1.00000
      2      -3.0761      1.00000
      3      -2.1916      1.00000
      4      -2.1832      1.00000
      5      -1.0363      1.00000
      6      -0.6405      1.00000
      7       0.9024      1.00000
      8       1.6416      1.00000
      9       3.5893     -0.00363
     10       3.7347     -0.00012
     11       5.7613     -0.00000
     12       6.2240     -0.00000
     13       6.7911     -0.00000
     14       7.6260     -0.00000
     15       8.8186      0.00000
     16       8.8796      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0973      1.00000
      2      -3.0761      1.00000
      3      -2.1916      1.00000
      4      -2.1832      1.00000
      5      -1.0363      1.00000
      6      -0.6405      1.00000
      7       0.9024      1.00000
      8       1.6416      1.00000
      9       3.5893     -0.00363
     10       3.7347     -0.00012
     11       5.7613     -0.00000
     12       6.2240     -0.00000
     13       6.7911     -0.00000
     14       7.6261     -0.00000
     15       8.8601      0.00000
     16       9.1898      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4472      1.00000
      2      -5.5418      1.00000
      3      -4.1264      1.00000
      4      -2.2553      1.00000
      5       0.1296      1.00000
      6       2.5169      1.00004
      7       3.4344     -0.02958
      8       3.7445     -0.00009
      9       4.5036     -0.00000
     10       4.5628     -0.00000
     11       5.5484     -0.00000
     12       5.9097     -0.00000
     13       6.4073     -0.00000
     14       7.3330     -0.00000
     15       7.9971     -0.00000
     16       8.9674      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4472      1.00000
      2      -5.5418      1.00000
      3      -4.1264      1.00000
      4      -2.2553      1.00000
      5       0.1296      1.00000
      6       2.5169      1.00004
      7       3.4344     -0.02958
      8       3.7445     -0.00009
      9       4.5036     -0.00000
     10       4.5628     -0.00000
     11       5.5484     -0.00000
     12       5.9097     -0.00000
     13       6.4072     -0.00000
     14       7.3328     -0.00000
     15       7.9975     -0.00000
     16       9.0726      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4472      1.00000
      2      -5.5418      1.00000
      3      -4.1264      1.00000
      4      -2.2553      1.00000
      5       0.1296      1.00000
      6       2.5169      1.00004
      7       3.4344     -0.02958
      8       3.7445     -0.00009
      9       4.5036     -0.00000
     10       4.5628     -0.00000
     11       5.5484     -0.00000
     12       5.9097     -0.00000
     13       6.4072     -0.00000
     14       7.3338     -0.00000
     15       8.0025     -0.00000
     16       8.8833      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01045
     10       3.5003     -0.01519
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.5073     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01047
     10       3.5003     -0.01520
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3028     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01047
     10       3.5003     -0.01519
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3117     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01046
     10       3.5003     -0.01519
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3159     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01047
     10       3.5003     -0.01519
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3173     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -2.9242      1.00000
      3      -1.5373      1.00000
      4      -0.5037      1.00000
      5       0.1029      1.00000
      6       0.4944      1.00000
      7       1.8380      1.00000
      8       2.5468      1.00010
      9       2.9654      1.01048
     10       3.5003     -0.01520
     11       4.1744     -0.00000
     12       5.3048     -0.00000
     13       5.5930     -0.00000
     14       6.4059     -0.00000
     15       7.0784     -0.00000
     16       8.3014     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9004      1.00000
      2      -0.8824      1.00000
      3      -0.8312      1.00000
      4      -0.0107      1.00000
      5       0.0257      1.00000
      6       0.0451      1.00000
      7       1.0731      1.00000
      8       1.0883      1.00000
      9       1.7902      1.00000
     10       2.6818      1.00255
     11       4.0891     -0.00000
     12       4.1081     -0.00000
     13       5.9586     -0.00000
     14       5.9940     -0.00000
     15       6.0218     -0.00000
     16       8.0254     -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
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.493   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.108 -62.015   0.000  -0.053  -0.000  -0.000  -0.027   0.000
-62.015  33.123  -0.000   0.019   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.053   0.019  -0.000   1.721  -0.000   0.000  -0.264   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
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    125.0216: real time    125.9054
    FORNL :  cpu time      0.4293: real time      0.4344
    FORCOR:  cpu time      1.9661: real time      1.9773
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.452E-05 0.145E-04 0.182E+03   0.440E-13 0.277E-13 -.181E+03   0.271E-05 -.182E-04 -.132E+01
   0.147E-05 0.194E-04 0.909E+02   -.227E-14 0.277E-14 -.909E+02   0.201E-05 -.133E-04 0.458E-01
   0.786E-05 -.357E-05 -.961E+00   -.134E-12 -.805E-13 0.863E+00   -.151E-04 0.481E-05 0.102E+00
   -.179E-04 0.182E-04 -.919E+02   0.124E-12 0.772E-13 0.919E+02   0.261E-04 -.197E-04 0.121E+00
   -.167E-04 0.377E-04 -.180E+03   -.412E-13 -.240E-13 0.180E+03   0.138E-04 -.420E-04 0.106E+01
 -----------------------------------------------------------------------------------------------
   -.324E-04 0.905E-04 -.102E-01   -.971E-14 0.313E-14 -.568E-13   0.295E-04 -.884E-04 0.136E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.156468
      0.00000      0.00000      2.33311         0.000004      0.000007      0.065274
      1.42873      0.82488      4.65814        -0.000008      0.000001      0.000625
      2.85746      1.64976      6.99561         0.000008     -0.000001      0.045828
      0.00000      0.00000      9.37865        -0.000003     -0.000003      0.044742
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.003987


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80369482 eV

  energy  without entropy=      -13.81294782  energy(sigma->0) =      -13.80677916
 
 d Force = 0.1032067E-02[ 0.838E-03, 0.123E-02]  d Energy = 0.1051285E-02-0.192E-04
 d Force = 0.3017407E+01[ 0.301E+01, 0.302E+01]  d Ewald  = 0.3017408E+01-0.740E-06


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


    POTLOK:  cpu time      1.9688: real time      1.9804


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.198E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.4049
 eigenvalue spectrum of G is  7.4049


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


    WAVPRE:  cpu time      0.0060: real time      0.0596
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0497: real time      0.0499
    POTLOK:  cpu time      1.9694: real time      1.9812
    EDDIAG:  cpu time    180.0729: real time    181.5805
    CHARGE:  cpu time      0.1719: real time      0.1733
 writing wavefunctions
     LOOP+:  cpu time   2691.3417: real time   2714.4336


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


    POTLOK:  cpu time      0.7233: real time      0.7293
    SETDIJ:  cpu time      1.2437: real time      1.2490
    TRIAL :  cpu time    181.5858: real time    183.0479
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    183.7325: real time    185.2081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2641909E-02  (-0.6667114E-02)
 number of electron      15.0000000 magnetization       0.0000044
 augmentation part       -0.0011121 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.93216982
  -exchange      EXHF   =        33.24566427
  -V(xc)+E(xc)   XCENC  =       -83.55755384
  PAW double counting   =    101005.07652874  -100904.11827968
  entropy T*S    EENTRO =         0.00882065
  eigenvalues    EBANDS =       -34.55608534
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80104463 eV

  energy without entropy =      -13.80986528  energy(sigma->0) =      -13.80398485
  exchange ACFDT corr.  =         0.00085727  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2343: real time      1.2394
    TRIAL :  cpu time    181.4321: real time    182.8934
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    183.5640: real time    185.0377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4044981E-03  (-0.8924094E-02)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0011087 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.22058044
  -exchange      EXHF   =        33.24200574
  -V(xc)+E(xc)   XCENC  =       -83.55879320
  PAW double counting   =    100990.96959388  -100890.01125107
  entropy T*S    EENTRO =         0.00875284
  eigenvalues    EBANDS =       -35.26233099
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80064014 eV

  energy without entropy =      -13.80939298  energy(sigma->0) =      -13.80355775
  exchange ACFDT corr.  =         0.00083845  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7290
    SETDIJ:  cpu time      1.2446: real time      1.2499
    TRIAL :  cpu time    181.3957: real time    182.8985
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.5382: real time    185.0540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875823E-02  (-0.3207670E-02)
 number of electron      15.0000000 magnetization       0.0000051
 augmentation part       -0.0011111 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -693.87092207
  -exchange      EXHF   =        33.23976534
  -V(xc)+E(xc)   XCENC  =       -83.55964487
  PAW double counting   =    100990.13539362  -100889.17698581
  entropy T*S    EENTRO =         0.00881485
  eigenvalues    EBANDS =       -35.61077031
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80251596 eV

  energy without entropy =      -13.81133081  energy(sigma->0) =      -13.80545424
  exchange ACFDT corr.  =         0.00076421  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      1.2398: real time      1.2450
    TRIAL :  cpu time    181.5393: real time    183.0391
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.6764: real time    185.1887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394465E-02  (-0.2098434E-03)
 number of electron      15.0000000 magnetization       0.0000053
 augmentation part       -0.0011160 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.01731491
  -exchange      EXHF   =        33.23916143
  -V(xc)+E(xc)   XCENC  =       -83.55984443
  PAW double counting   =    100997.10448671  -100896.14615979
  entropy T*S    EENTRO =         0.00887249
  eigenvalues    EBANDS =       -35.46494959
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80391042 eV

  energy without entropy =      -13.81278292  energy(sigma->0) =      -13.80686792
  exchange ACFDT corr.  =         0.00079396  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2437: real time      1.2493
    TRIAL :  cpu time    181.4612: real time    182.9202
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.6024: real time    185.0743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240394E-03  (-0.5433049E-03)
 number of electron      15.0000000 magnetization       0.0000053
 augmentation part       -0.0011184 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.22008091
  -exchange      EXHF   =        33.23960626
  -V(xc)+E(xc)   XCENC  =       -83.55970829
  PAW double counting   =    101007.88478076  -100906.92657948
  entropy T*S    EENTRO =         0.00887163
  eigenvalues    EBANDS =       -35.26282060
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80403446 eV

  energy without entropy =      -13.81290610  energy(sigma->0) =      -13.80699167
  exchange ACFDT corr.  =         0.00082394  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2442: real time      1.2494
    TRIAL :  cpu time    181.1308: real time    182.5877
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.2733: real time    184.7428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6476883E-05  (-0.6571671E-03)
 number of electron      15.0000000 magnetization       0.0000051
 augmentation part       -0.0011173 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.22371513
  -exchange      EXHF   =        33.23997102
  -V(xc)+E(xc)   XCENC  =       -83.55960872
  PAW double counting   =    101018.40018166  -100917.44210677
  entropy T*S    EENTRO =         0.00885350
  eigenvalues    EBANDS =       -35.25951697
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80402799 eV

  energy without entropy =      -13.81288148  energy(sigma->0) =      -13.80697915
  exchange ACFDT corr.  =         0.00082667  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2408: real time      1.2464
    TRIAL :  cpu time    181.6429: real time    183.1004
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1719: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    183.7810: real time    185.2513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1517033E-03  (-0.1989519E-03)
 number of electron      15.0000000 magnetization       0.0000049
 augmentation part       -0.0011137 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.13679808
  -exchange      EXHF   =        33.23996510
  -V(xc)+E(xc)   XCENC  =       -83.55960227
  PAW double counting   =    101028.55508782  -100927.59702759
  entropy T*S    EENTRO =         0.00884668
  eigenvalues    EBANDS =       -35.34655347
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80417969 eV

  energy without entropy =      -13.81302637  energy(sigma->0) =      -13.80712858
  exchange ACFDT corr.  =         0.00081787  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2434: real time      1.2489
    TRIAL :  cpu time    181.3025: real time    182.7879
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.4441: real time    184.9423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9120404E-04  (-0.1910839E-04)
 number of electron      15.0000000 magnetization       0.0000047
 augmentation part       -0.0011086 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.12448169
  -exchange      EXHF   =        33.24014453
  -V(xc)+E(xc)   XCENC  =       -83.55954435
  PAW double counting   =    101041.89838897  -100940.94031901
  entropy T*S    EENTRO =         0.00885631
  eigenvalues    EBANDS =       -35.35920133
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80427089 eV

  energy without entropy =      -13.81312720  energy(sigma->0) =      -13.80722300
  exchange ACFDT corr.  =         0.00081581  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7289
    SETDIJ:  cpu time      1.2435: real time      1.2487
    TRIAL :  cpu time    181.3317: real time    182.7845
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.4731: real time    184.9388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208924E-04  (-0.5098933E-04)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0011028 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.17394602
  -exchange      EXHF   =        33.24031337
  -V(xc)+E(xc)   XCENC  =       -83.55948300
  PAW double counting   =    101056.16666842  -100955.20859724
  entropy T*S    EENTRO =         0.00886280
  eigenvalues    EBANDS =       -35.30999012
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80428298 eV

  energy without entropy =      -13.81314578  energy(sigma->0) =      -13.80723725
  exchange ACFDT corr.  =         0.00082082  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7283
    SETDIJ:  cpu time      1.2381: real time      1.2436
    TRIAL :  cpu time    181.1450: real time    182.6125
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    183.2803: real time    184.7606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4187707E-05  (-0.5109276E-04)
 number of electron      15.0000000 magnetization       0.0000044
 augmentation part       -0.0010972 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.20078616
  -exchange      EXHF   =        33.24030272
  -V(xc)+E(xc)   XCENC  =       -83.55948049
  PAW double counting   =    101068.75924499  -100967.80116979
  entropy T*S    EENTRO =         0.00885721
  eigenvalues    EBANDS =       -35.28315653
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80428717 eV

  energy without entropy =      -13.81314438  energy(sigma->0) =      -13.80723957
  exchange ACFDT corr.  =         0.00082382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7283
    SETDIJ:  cpu time      1.2405: real time      1.2460
    TRIAL :  cpu time    181.6546: real time    183.1124
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.7927: real time    185.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476698E-04  (-0.1519080E-04)
 number of electron      15.0000000 magnetization       0.0000043
 augmentation part       -0.0010926 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.18276133
  -exchange      EXHF   =        33.24020164
  -V(xc)+E(xc)   XCENC  =       -83.55951834
  PAW double counting   =    101079.01159923  -100978.05351331
  entropy T*S    EENTRO =         0.00885124
  eigenvalues    EBANDS =       -35.30106233
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80430194 eV

  energy without entropy =      -13.81315317  energy(sigma->0) =      -13.80725235
  exchange ACFDT corr.  =         0.00082183  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7287
    SETDIJ:  cpu time      1.2384: real time      1.2437
    TRIAL :  cpu time    181.1876: real time    182.6541
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    179.2642: real time    180.7698
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    362.5876: real time    365.5726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7908646E-05  (-0.1648695E-05)
 number of electron      15.0000000 magnetization       0.0000041
 augmentation part       -0.0010892 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.45051105
  -Hartree energ DENC   =      -694.15618850
  -exchange      EXHF   =        33.24006014
  -V(xc)+E(xc)   XCENC  =       -83.55955990
  PAW double counting   =    101087.01552096  -100986.05743139
  entropy T*S    EENTRO =         0.00885037
  eigenvalues    EBANDS =       -35.32747682
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80430985 eV

  energy without entropy =      -13.81316022  energy(sigma->0) =      -13.80725997
  exchange ACFDT corr.  =         0.00081921  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9746


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8332       2 -69.8501       3 -69.7586       4 -69.8910       5 -69.8547
 
 
 
 E-fermi :   3.1453     XC(G=0):  -5.1248     alpha+bet : -8.9779

 Fermi energy:         3.1452752434

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8970      1.00000
      2     -10.0092      1.00000
      3      -8.6073      1.00000
      4      -6.7671      1.00000
      5      -4.3657      1.00000
      6      -1.5912      1.00000
      7       1.5401      1.00000
      8       4.6023     -0.00000
      9       5.4207     -0.00000
     10       7.9270     -0.00000
     11       7.9782     -0.00000
     12      11.8970      0.00000
     13      12.1659      0.00000
     14      16.0605      0.00000
     15      16.1658      0.00000
     16      16.2879      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5261      1.00000
      2      -9.6371      1.00000
      3      -8.2338      1.00000
      4      -6.3897      1.00000
      5      -3.9809      1.00000
      6      -1.2149      1.00000
      7       1.9193      1.00000
      8       4.9258     -0.00000
      9       5.7303     -0.00000
     10       8.2220     -0.00000
     11       8.2686     -0.00000
     12      11.8367      0.00000
     13      12.1538      0.00000
     14      12.2753      0.00000
     15      12.8916      0.00000
     16      13.7498      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5261      1.00000
      2      -9.6371      1.00000
      3      -8.2338      1.00000
      4      -6.3897      1.00000
      5      -3.9809      1.00000
      6      -1.2149      1.00000
      7       1.9193      1.00000
      8       4.9258     -0.00000
      9       5.7303     -0.00000
     10       8.2220     -0.00000
     11       8.2686     -0.00000
     12      11.8367      0.00000
     13      12.1538      0.00000
     14      12.2753      0.00000
     15      12.8906      0.00000
     16      13.7659      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5261      1.00000
      2      -9.6371      1.00000
      3      -8.2338      1.00000
      4      -6.3897      1.00000
      5      -3.9809      1.00000
      6      -1.2149      1.00000
      7       1.9193      1.00000
      8       4.9258     -0.00000
      9       5.7303     -0.00000
     10       8.2220     -0.00000
     11       8.2686     -0.00000
     12      11.8367      0.00000
     13      12.1538      0.00000
     14      12.2753      0.00000
     15      12.8906      0.00000
     16      13.7104      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4131      1.00000
      2      -8.5202      1.00000
      3      -7.1128      1.00000
      4      -5.2575      1.00000
      5      -2.8305      1.00000
      6      -0.0922      1.00000
      7       3.0079      0.95308
      8       5.7669     -0.00000
      9       6.6044     -0.00000
     10       7.2978     -0.00000
     11       7.9121     -0.00000
     12       9.0665      0.00000
     13       9.1871      0.00000
     14       9.4320      0.00000
     15      10.7125      0.00000
     16      12.3030      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4131      1.00000
      2      -8.5202      1.00000
      3      -7.1128      1.00000
      4      -5.2575      1.00000
      5      -2.8305      1.00000
      6      -0.0922      1.00000
      7       3.0079      0.95308
      8       5.7669     -0.00000
      9       6.6044     -0.00000
     10       7.2978     -0.00000
     11       7.9121     -0.00000
     12       9.0665      0.00000
     13       9.1871      0.00000
     14       9.4320      0.00000
     15      10.7125      0.00000
     16      12.0983      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4131      1.00000
      2      -8.5202      1.00000
      3      -7.1128      1.00000
      4      -5.2575      1.00000
      5      -2.8305      1.00000
      6      -0.0922      1.00000
      7       3.0079      0.95308
      8       5.7669     -0.00000
      9       6.6044     -0.00000
     10       7.2978     -0.00000
     11       7.9121     -0.00000
     12       9.0665      0.00000
     13       9.1871      0.00000
     14       9.4320      0.00000
     15      10.7125      0.00000
     16      12.0830      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.6549      1.00000
      3      -5.2432      1.00000
      4      -3.3771      1.00000
      5      -0.9572      1.00000
      6       1.5812      1.00000
      7       2.5548      1.00013
      8       3.5124     -0.01291
      9       4.7914     -0.00000
     10       5.0856     -0.00000
     11       6.5105     -0.00000
     12       7.6329     -0.00000
     13       8.2228     -0.00000
     14       8.6845      0.00000
     15      10.5148      0.00000
     16      10.8200      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.6549      1.00000
      3      -5.2432      1.00000
      4      -3.3771      1.00000
      5      -0.9572      1.00000
      6       1.5812      1.00000
      7       2.5548      1.00013
      8       3.5124     -0.01291
      9       4.7914     -0.00000
     10       5.0856     -0.00000
     11       6.5105     -0.00000
     12       7.6329     -0.00000
     13       8.2228     -0.00000
     14       8.6845      0.00000
     15      10.5131      0.00000
     16      10.8160      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.6549      1.00000
      3      -5.2432      1.00000
      4      -3.3771      1.00000
      5      -0.9572      1.00000
      6       1.5812      1.00000
      7       2.5548      1.00013
      8       3.5124     -0.01291
      9       4.7914     -0.00000
     10       5.0856     -0.00000
     11       6.5105     -0.00000
     12       7.6329     -0.00000
     13       8.2228     -0.00000
     14       8.6845      0.00000
     15      10.5184      0.00000
     16      10.8416      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9435      1.00000
      2      -4.0376      1.00000
      3      -2.6424      1.00000
      4      -1.5977      1.00000
      5      -0.9829      1.00000
      6      -0.5862      1.00000
      7       0.7790      1.00000
      8       1.9761      1.00000
      9       2.7903      1.01559
     10       4.3992     -0.00000
     11       5.0731     -0.00000
     12       7.2120     -0.00000
     13       7.4866     -0.00000
     14       9.6701      0.00000
     15      10.0317      0.00000
     16      10.3570      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9435      1.00000
      2      -4.0376      1.00000
      3      -2.6424      1.00000
      4      -1.5977      1.00000
      5      -0.9829      1.00000
      6      -0.5862      1.00000
      7       0.7790      1.00000
      8       1.9761      1.00000
      9       2.7903      1.01559
     10       4.3992     -0.00000
     11       5.0731     -0.00000
     12       7.2120     -0.00000
     13       7.4866     -0.00000
     14       9.6697      0.00000
     15      10.0317      0.00000
     16      10.3572      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9435      1.00000
      2      -4.0376      1.00000
      3      -2.6424      1.00000
      4      -1.5977      1.00000
      5      -0.9829      1.00000
      6      -0.5862      1.00000
      7       0.7790      1.00000
      8       1.9761      1.00000
      9       2.7903      1.01559
     10       4.3992     -0.00000
     11       5.0731     -0.00000
     12       7.2120     -0.00000
     13       7.4866     -0.00000
     14       9.6697      0.00000
     15      10.0285      0.00000
     16      10.3546      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7842      1.00000
      2      -8.8926      1.00000
      3      -7.4866      1.00000
      4      -5.6348      1.00000
      5      -3.2131      1.00000
      6      -0.4644      1.00000
      7       2.6586      1.00159
      8       5.5455     -0.00000
      9       6.3410     -0.00000
     10       8.6908      0.00000
     11       8.7256      0.00000
     12       9.8857      0.00000
     13       9.9624      0.00000
     14      10.3892      0.00000
     15      10.5526      0.00000
     16      11.4135      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7842      1.00000
      2      -8.8926      1.00000
      3      -7.4866      1.00000
      4      -5.6348      1.00000
      5      -3.2131      1.00000
      6      -0.4644      1.00000
      7       2.6586      1.00159
      8       5.5455     -0.00000
      9       6.3410     -0.00000
     10       8.6908      0.00000
     11       8.7256      0.00000
     12       9.8857      0.00000
     13       9.9624      0.00000
     14      10.3892      0.00000
     15      10.5527      0.00000
     16      11.4098      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7842      1.00000
      2      -8.8926      1.00000
      3      -7.4866      1.00000
      4      -5.6348      1.00000
      5      -3.2131      1.00000
      6      -0.4644      1.00000
      7       2.6586      1.00159
      8       5.5455     -0.00000
      9       6.3410     -0.00000
     10       8.6908      0.00000
     11       8.7256      0.00000
     12       9.8857      0.00000
     13       9.9626      0.00000
     14      10.3894      0.00000
     15      10.5527      0.00000
     16      11.6651      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5918     -0.00000
     15       9.0352      0.00000
     16      10.1718      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5918     -0.00000
     15       9.0357      0.00000
     16      10.0947      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5918     -0.00000
     15       9.0350      0.00000
     16      10.0145      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5918     -0.00000
     15       9.0353      0.00000
     16      10.1437      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5918     -0.00000
     15       9.0435      0.00000
     16      10.0618      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5919     -0.00000
     15       9.0396      0.00000
     16      10.0812      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93882
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0780     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7883      0.00000
     16       9.4292      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93882
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0780     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7912      0.00000
     16       9.4318      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93881
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0780     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1422     -0.00000
     15       8.7944      0.00000
     16       9.4397      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93882
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0780     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7911      0.00000
     16       9.4445      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93882
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0780     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.8073      0.00000
     16       9.4365      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93881
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0780     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7887      0.00000
     16       9.4439      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0881      1.00000
      2      -3.0668      1.00000
      3      -2.1822      1.00000
      4      -2.1735      1.00000
      5      -1.0301      1.00000
      6      -0.6353      1.00000
      7       0.9034      1.00000
      8       1.6421      1.00000
      9       3.5853     -0.00392
     10       3.7294     -0.00014
     11       5.7635     -0.00000
     12       6.2230     -0.00000
     13       6.7967     -0.00000
     14       7.6327     -0.00000
     15       8.8070      0.00000
     16       8.8781      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0880      1.00000
      2      -3.0668      1.00000
      3      -2.1822      1.00000
      4      -2.1735      1.00000
      5      -1.0301      1.00000
      6      -0.6353      1.00000
      7       0.9034      1.00000
      8       1.6421      1.00000
      9       3.5853     -0.00392
     10       3.7294     -0.00014
     11       5.7635     -0.00000
     12       6.2230     -0.00000
     13       6.7967     -0.00000
     14       7.6327     -0.00000
     15       8.8061      0.00000
     16       8.8786      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0881      1.00000
      2      -3.0668      1.00000
      3      -2.1822      1.00000
      4      -2.1735      1.00000
      5      -1.0301      1.00000
      6      -0.6353      1.00000
      7       0.9034      1.00000
      8       1.6421      1.00000
      9       3.5853     -0.00392
     10       3.7294     -0.00014
     11       5.7635     -0.00000
     12       6.2230     -0.00000
     13       6.7967     -0.00000
     14       7.6327     -0.00000
     15       8.8075      0.00000
     16       8.8934      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4380      1.00000
      2      -5.5326      1.00000
      3      -4.1214      1.00000
      4      -2.2545      1.00000
      5       0.1248      1.00000
      6       2.5195      1.00005
      7       3.4427     -0.02784
      8       3.7514     -0.00008
      9       4.5117     -0.00000
     10       4.5708     -0.00000
     11       5.5543     -0.00000
     12       5.9122     -0.00000
     13       6.4009     -0.00000
     14       7.3334     -0.00000
     15       7.9969     -0.00000
     16       8.7897      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4380      1.00000
      2      -5.5326      1.00000
      3      -4.1214      1.00000
      4      -2.2545      1.00000
      5       0.1248      1.00000
      6       2.5195      1.00005
      7       3.4427     -0.02784
      8       3.7514     -0.00008
      9       4.5117     -0.00000
     10       4.5708     -0.00000
     11       5.5543     -0.00000
     12       5.9122     -0.00000
     13       6.4009     -0.00000
     14       7.3335     -0.00000
     15       7.9998     -0.00000
     16       9.1286      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4380      1.00000
      2      -5.5326      1.00000
      3      -4.1214      1.00000
      4      -2.2545      1.00000
      5       0.1248      1.00000
      6       2.5195      1.00005
      7       3.4427     -0.02784
      8       3.7514     -0.00008
      9       4.5117     -0.00000
     10       4.5708     -0.00000
     11       5.5543     -0.00000
     12       5.9122     -0.00000
     13       6.4009     -0.00000
     14       7.3338     -0.00000
     15       8.0056     -0.00000
     16       9.1006      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5052     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2994     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5052     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.3840     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5053     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2901     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00652
     10       3.5052     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2927     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5052     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2996     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5053     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2923     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8911      1.00000
      2      -0.8726      1.00000
      3      -0.8221      1.00000
      4      -0.0010      1.00000
      5       0.0340      1.00000
      6       0.0567      1.00000
      7       1.0759      1.00000
      8       1.0987      1.00000
      9       1.7940      1.00000
     10       2.6829      1.00260
     11       4.0896     -0.00000
     12       4.1073     -0.00000
     13       5.9507     -0.00000
     14       5.9920     -0.00000
     15       6.0156     -0.00000
     16       8.0336     -0.00000
 Fermi energy:         3.1452752434

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8970      1.00000
      2     -10.0092      1.00000
      3      -8.6073      1.00000
      4      -6.7671      1.00000
      5      -4.3657      1.00000
      6      -1.5912      1.00000
      7       1.5401      1.00000
      8       4.6023     -0.00000
      9       5.4207     -0.00000
     10       7.9270     -0.00000
     11       7.9782     -0.00000
     12      11.8970      0.00000
     13      12.1659      0.00000
     14      16.0581      0.00000
     15      16.1099      0.00000
     16      16.6531      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5261      1.00000
      2      -9.6371      1.00000
      3      -8.2338      1.00000
      4      -6.3897      1.00000
      5      -3.9809      1.00000
      6      -1.2149      1.00000
      7       1.9193      1.00000
      8       4.9258     -0.00000
      9       5.7303     -0.00000
     10       8.2221     -0.00000
     11       8.2686     -0.00000
     12      11.8367      0.00000
     13      12.1538      0.00000
     14      12.2754      0.00000
     15      12.8906      0.00000
     16      13.7103      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5261      1.00000
      2      -9.6371      1.00000
      3      -8.2338      1.00000
      4      -6.3897      1.00000
      5      -3.9809      1.00000
      6      -1.2149      1.00000
      7       1.9193      1.00000
      8       4.9258     -0.00000
      9       5.7303     -0.00000
     10       8.2221     -0.00000
     11       8.2686     -0.00000
     12      11.8367      0.00000
     13      12.1538      0.00000
     14      12.2753      0.00000
     15      12.8906      0.00000
     16      13.7166      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5261      1.00000
      2      -9.6371      1.00000
      3      -8.2338      1.00000
      4      -6.3897      1.00000
      5      -3.9809      1.00000
      6      -1.2149      1.00000
      7       1.9193      1.00000
      8       4.9258     -0.00000
      9       5.7303     -0.00000
     10       8.2221     -0.00000
     11       8.2686     -0.00000
     12      11.8367      0.00000
     13      12.1538      0.00000
     14      12.2753      0.00000
     15      12.8911      0.00000
     16      13.7201      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4131      1.00000
      2      -8.5202      1.00000
      3      -7.1128      1.00000
      4      -5.2575      1.00000
      5      -2.8305      1.00000
      6      -0.0922      1.00000
      7       3.0079      0.95307
      8       5.7669     -0.00000
      9       6.6044     -0.00000
     10       7.2978     -0.00000
     11       7.9121     -0.00000
     12       9.0665      0.00000
     13       9.1871      0.00000
     14       9.4320      0.00000
     15      10.7125      0.00000
     16      12.1539      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4131      1.00000
      2      -8.5202      1.00000
      3      -7.1128      1.00000
      4      -5.2575      1.00000
      5      -2.8305      1.00000
      6      -0.0922      1.00000
      7       3.0079      0.95306
      8       5.7669     -0.00000
      9       6.6044     -0.00000
     10       7.2978     -0.00000
     11       7.9121     -0.00000
     12       9.0665      0.00000
     13       9.1871      0.00000
     14       9.4320      0.00000
     15      10.7125      0.00000
     16      12.1544      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4131      1.00000
      2      -8.5202      1.00000
      3      -7.1128      1.00000
      4      -5.2575      1.00000
      5      -2.8305      1.00000
      6      -0.0922      1.00000
      7       3.0079      0.95306
      8       5.7669     -0.00000
      9       6.6044     -0.00000
     10       7.2978     -0.00000
     11       7.9121     -0.00000
     12       9.0665      0.00000
     13       9.1871      0.00000
     14       9.4320      0.00000
     15      10.7125      0.00000
     16      12.2819      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.6549      1.00000
      3      -5.2432      1.00000
      4      -3.3771      1.00000
      5      -0.9572      1.00000
      6       1.5812      1.00000
      7       2.5548      1.00013
      8       3.5124     -0.01291
      9       4.7914     -0.00000
     10       5.0856     -0.00000
     11       6.5105     -0.00000
     12       7.6329     -0.00000
     13       8.2228     -0.00000
     14       8.6845      0.00000
     15      10.5192      0.00000
     16      10.8382      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.6549      1.00000
      3      -5.2432      1.00000
      4      -3.3771      1.00000
      5      -0.9572      1.00000
      6       1.5812      1.00000
      7       2.5548      1.00013
      8       3.5124     -0.01291
      9       4.7914     -0.00000
     10       5.0856     -0.00000
     11       6.5105     -0.00000
     12       7.6329     -0.00000
     13       8.2228     -0.00000
     14       8.6845      0.00000
     15      10.5144      0.00000
     16      10.8226      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.6549      1.00000
      3      -5.2432      1.00000
      4      -3.3771      1.00000
      5      -0.9572      1.00000
      6       1.5812      1.00000
      7       2.5548      1.00013
      8       3.5124     -0.01291
      9       4.7914     -0.00000
     10       5.0856     -0.00000
     11       6.5105     -0.00000
     12       7.6329     -0.00000
     13       8.2228     -0.00000
     14       8.6845      0.00000
     15      10.5155      0.00000
     16      10.8292      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9435      1.00000
      2      -4.0376      1.00000
      3      -2.6424      1.00000
      4      -1.5977      1.00000
      5      -0.9829      1.00000
      6      -0.5862      1.00000
      7       0.7790      1.00000
      8       1.9761      1.00000
      9       2.7903      1.01559
     10       4.3992     -0.00000
     11       5.0731     -0.00000
     12       7.2120     -0.00000
     13       7.4866     -0.00000
     14       9.6700      0.00000
     15      10.0403      0.00000
     16      10.3548      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9435      1.00000
      2      -4.0376      1.00000
      3      -2.6424      1.00000
      4      -1.5977      1.00000
      5      -0.9829      1.00000
      6      -0.5862      1.00000
      7       0.7790      1.00000
      8       1.9761      1.00000
      9       2.7903      1.01559
     10       4.3992     -0.00000
     11       5.0731     -0.00000
     12       7.2120     -0.00000
     13       7.4866     -0.00000
     14       9.6700      0.00000
     15      10.0330      0.00000
     16      10.3575      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9435      1.00000
      2      -4.0376      1.00000
      3      -2.6424      1.00000
      4      -1.5977      1.00000
      5      -0.9829      1.00000
      6      -0.5862      1.00000
      7       0.7790      1.00000
      8       1.9761      1.00000
      9       2.7903      1.01559
     10       4.3992     -0.00000
     11       5.0731     -0.00000
     12       7.2120     -0.00000
     13       7.4866     -0.00000
     14       9.6697      0.00000
     15      10.0358      0.00000
     16      10.3567      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7842      1.00000
      2      -8.8926      1.00000
      3      -7.4866      1.00000
      4      -5.6348      1.00000
      5      -3.2131      1.00000
      6      -0.4644      1.00000
      7       2.6586      1.00159
      8       5.5455     -0.00000
      9       6.3410     -0.00000
     10       8.6908      0.00000
     11       8.7256      0.00000
     12       9.8857      0.00000
     13       9.9624      0.00000
     14      10.3892      0.00000
     15      10.5527      0.00000
     16      11.4920      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7842      1.00000
      2      -8.8926      1.00000
      3      -7.4866      1.00000
      4      -5.6348      1.00000
      5      -3.2131      1.00000
      6      -0.4644      1.00000
      7       2.6586      1.00159
      8       5.5455     -0.00000
      9       6.3410     -0.00000
     10       8.6908      0.00000
     11       8.7256      0.00000
     12       9.8857      0.00000
     13       9.9624      0.00000
     14      10.3892      0.00000
     15      10.5526      0.00000
     16      11.4509      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7842      1.00000
      2      -8.8926      1.00000
      3      -7.4866      1.00000
      4      -5.6348      1.00000
      5      -3.2131      1.00000
      6      -0.4644      1.00000
      7       2.6586      1.00159
      8       5.5455     -0.00000
      9       6.3410     -0.00000
     10       8.6908      0.00000
     11       8.7256      0.00000
     12       9.8857      0.00000
     13       9.9625      0.00000
     14      10.3892      0.00000
     15      10.5530      0.00000
     16      11.4054      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5918     -0.00000
     15       9.0356      0.00000
     16      10.1746      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5918     -0.00000
     15       9.0350      0.00000
     16      10.1258      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2167     -0.00000
     14       8.5925     -0.00000
     15       9.0735      0.00000
     16      10.1442      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2166     -0.00000
     14       8.5922     -0.00000
     15       9.0388      0.00000
     16      10.1010      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2167     -0.00000
     14       8.5920     -0.00000
     15       9.0404      0.00000
     16      10.1716      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2989      1.00000
      2      -7.4016      1.00000
      3      -5.9910      1.00000
      4      -4.1267      1.00000
      5      -1.6940      1.00000
      6       1.0013      1.00000
      7       3.8977     -0.00000
      8       5.0968     -0.00000
      9       5.9708     -0.00000
     10       6.8640     -0.00000
     11       7.1918     -0.00000
     12       7.6207     -0.00000
     13       8.2167     -0.00000
     14       8.5924     -0.00000
     15       9.0420      0.00000
     16      10.1674      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93878
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0781     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7880      0.00000
     16       9.4318      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93880
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0781     -0.00000
     12       6.8163     -0.00000
     13       7.2704     -0.00000
     14       8.1421     -0.00000
     15       8.8038      0.00000
     16       9.4205      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93880
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0781     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7931      0.00000
     16       9.4334      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93879
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0781     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7884      0.00000
     16       9.4281      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93879
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0781     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7903      0.00000
     16       9.4415      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0644      1.00000
      2      -5.1588      1.00000
      3      -3.7494      1.00000
      4      -1.8937      1.00000
      5       0.2732      1.00000
      6       0.7098      1.00000
      7       1.7107      1.00000
      8       3.0158      0.93880
      9       3.4805     -0.01937
     10       4.8126     -0.00000
     11       6.0781     -0.00000
     12       6.8163     -0.00000
     13       7.2703     -0.00000
     14       8.1421     -0.00000
     15       8.7892      0.00000
     16       9.4397      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0881      1.00000
      2      -3.0668      1.00000
      3      -2.1822      1.00000
      4      -2.1735      1.00000
      5      -1.0301      1.00000
      6      -0.6353      1.00000
      7       0.9034      1.00000
      8       1.6421      1.00000
      9       3.5853     -0.00392
     10       3.7294     -0.00014
     11       5.7635     -0.00000
     12       6.2230     -0.00000
     13       6.7967     -0.00000
     14       7.6327     -0.00000
     15       8.8106      0.00000
     16       8.9011      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0881      1.00000
      2      -3.0668      1.00000
      3      -2.1822      1.00000
      4      -2.1735      1.00000
      5      -1.0301      1.00000
      6      -0.6353      1.00000
      7       0.9034      1.00000
      8       1.6421      1.00000
      9       3.5853     -0.00392
     10       3.7294     -0.00014
     11       5.7635     -0.00000
     12       6.2230     -0.00000
     13       6.7967     -0.00000
     14       7.6327     -0.00000
     15       8.8082      0.00000
     16       8.8791      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0880      1.00000
      2      -3.0668      1.00000
      3      -2.1822      1.00000
      4      -2.1735      1.00000
      5      -1.0301      1.00000
      6      -0.6353      1.00000
      7       0.9034      1.00000
      8       1.6421      1.00000
      9       3.5853     -0.00392
     10       3.7294     -0.00014
     11       5.7635     -0.00000
     12       6.2230     -0.00000
     13       6.7967     -0.00000
     14       7.6327     -0.00000
     15       8.8609      0.00000
     16       9.1144      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4380      1.00000
      2      -5.5326      1.00000
      3      -4.1214      1.00000
      4      -2.2545      1.00000
      5       0.1248      1.00000
      6       2.5195      1.00005
      7       3.4427     -0.02784
      8       3.7514     -0.00008
      9       4.5117     -0.00000
     10       4.5708     -0.00000
     11       5.5543     -0.00000
     12       5.9122     -0.00000
     13       6.4009     -0.00000
     14       7.3334     -0.00000
     15       7.9969     -0.00000
     16       8.9020      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4380      1.00000
      2      -5.5326      1.00000
      3      -4.1214      1.00000
      4      -2.2545      1.00000
      5       0.1248      1.00000
      6       2.5195      1.00005
      7       3.4427     -0.02784
      8       3.7514     -0.00008
      9       4.5117     -0.00000
     10       4.5708     -0.00000
     11       5.5543     -0.00000
     12       5.9122     -0.00000
     13       6.4009     -0.00000
     14       7.3333     -0.00000
     15       7.9969     -0.00000
     16       9.0406      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4380      1.00000
      2      -5.5326      1.00000
      3      -4.1214      1.00000
      4      -2.2545      1.00000
      5       0.1248      1.00000
      6       2.5195      1.00005
      7       3.4427     -0.02784
      8       3.7514     -0.00008
      9       4.5117     -0.00000
     10       4.5708     -0.00000
     11       5.5543     -0.00000
     12       5.9122     -0.00000
     13       6.4009     -0.00000
     14       7.3334     -0.00000
     15       7.9980     -0.00000
     16       8.8332      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00650
     10       3.5053     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.4851     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5052     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2933     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5053     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2987     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00650
     10       3.5053     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.3019     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00651
     10       3.5053     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.3015     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8253      1.00000
      2      -2.9146      1.00000
      3      -1.5318      1.00000
      4      -0.4945      1.00000
      5       0.1081      1.00000
      6       0.5009      1.00000
      7       1.8417      1.00000
      8       2.5517      1.00012
      9       2.9697      1.00652
     10       3.5052     -0.01426
     11       4.1761     -0.00000
     12       5.3075     -0.00000
     13       5.5925     -0.00000
     14       6.4017     -0.00000
     15       7.0785     -0.00000
     16       8.2928     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8911      1.00000
      2      -0.8726      1.00000
      3      -0.8221      1.00000
      4      -0.0010      1.00000
      5       0.0340      1.00000
      6       0.0567      1.00000
      7       1.0759      1.00000
      8       1.0987      1.00000
      9       1.7940      1.00000
     10       2.6829      1.00260
     11       4.0896     -0.00000
     12       4.1073     -0.00000
     13       5.9507     -0.00000
     14       5.9921     -0.00000
     15       6.0156     -0.00000
     16       8.0235     -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
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.493   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.095 -62.008   0.000  -0.052  -0.000  -0.000  -0.027   0.000
-62.008  33.119  -0.000   0.019   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.052   0.019  -0.000   1.722  -0.000   0.000  -0.264  -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
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    124.9616: real time    125.8443
    FORNL :  cpu time      0.4295: real time      0.4345
    FORCOR:  cpu time      1.9603: real time      1.9713
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E-05 0.189E-04 0.182E+03   0.440E-13 0.277E-13 -.181E+03   0.346E-06 -.229E-04 -.132E+01
   0.646E-06 0.121E-04 0.908E+02   0.156E-16 0.319E-14 -.908E+02   0.148E-05 -.610E-05 0.386E-01
   0.642E-05 0.491E-06 -.121E+01   -.143E-12 -.835E-13 0.109E+01   -.878E-05 -.309E-05 0.139E+00
   -.615E-05 0.145E-04 -.918E+02   0.132E-12 0.784E-13 0.918E+02   0.925E-05 -.143E-04 0.112E+00
   -.890E-05 0.215E-04 -.180E+03   -.427E-13 -.226E-13 0.179E+03   0.828E-05 -.242E-04 0.103E+01
 -----------------------------------------------------------------------------------------------
   -.833E-05 0.720E-04 0.590E-02   -.971E-14 0.313E-14 0.284E-13   0.106E-04 -.706E-04 0.298E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.154573
      0.00000      0.00000      2.33311         0.000002      0.000007      0.063593
      1.42873      0.82488      4.65659        -0.000003     -0.000002      0.012388
      2.85746      1.64976      7.00020         0.000003      0.000001      0.042901
      0.00000      0.00000      9.38835        -0.000001     -0.000002      0.035692
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000001      0.009130


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80430985 eV

  energy  without entropy=      -13.81316022  energy(sigma->0) =      -13.80725997
 
 d Force = 0.5836808E-03[ 0.524E-03, 0.643E-03]  d Energy = 0.6150226E-03-0.313E-04
 d Force = 0.2159744E+01[ 0.216E+01, 0.216E+01]  d Ewald  = 0.2159745E+01-0.159E-06


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


    POTLOK:  cpu time      1.9703: real time      1.9817


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.158E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.8170
 eigenvalue spectrum of G is 10.8170


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


    WAVPRE:  cpu time      0.0061: real time      0.1051
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0494: real time      0.0496
    POTLOK:  cpu time      1.9685: real time      1.9802
    EDDIAG:  cpu time    180.2853: real time    181.7905
    CHARGE:  cpu time      0.1720: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   2694.0739: real time   2717.7689


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


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2447: real time      1.2500
    TRIAL :  cpu time    181.3167: real time    182.7851
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.4633: real time    184.9453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6055130E-02  (-0.1388718E-01)
 number of electron      15.0000000 magnetization       0.0000030
 augmentation part       -0.0012231 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -692.02830770
  -exchange      EXHF   =        33.23053833
  -V(xc)+E(xc)   XCENC  =       -83.56264110
  PAW double counting   =    100954.07911533  -100853.11991605
  entropy T*S    EENTRO =         0.00828552
  eigenvalues    EBANDS =       -34.20833772
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79824681 eV

  energy without entropy =      -13.80653233  energy(sigma->0) =      -13.80100865
  exchange ACFDT corr.  =         0.00067275  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2433: real time      1.2488
    TRIAL :  cpu time    181.5787: real time    183.0627
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.7195: real time    185.2163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9449964E-03  (-0.1876638E-01)
 number of electron      15.0000000 magnetization       0.0000030
 augmentation part       -0.0012181 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -691.07795225
  -exchange      EXHF   =        33.22550221
  -V(xc)+E(xc)   XCENC  =       -83.56433020
  PAW double counting   =    100928.74853566  -100827.78921814
  entropy T*S    EENTRO =         0.00821515
  eigenvalues    EBANDS =       -35.15098087
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79730181 eV

  energy without entropy =      -13.80551696  energy(sigma->0) =      -13.80004019
  exchange ACFDT corr.  =         0.00062096  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7286
    SETDIJ:  cpu time      1.2467: real time      1.2519
    TRIAL :  cpu time    181.3178: real time    182.8060
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.4617: real time    184.9632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4012596E-02  (-0.6591372E-02)
 number of electron      15.0000000 magnetization       0.0000036
 augmentation part       -0.0012214 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -690.61090886
  -exchange      EXHF   =        33.22252146
  -V(xc)+E(xc)   XCENC  =       -83.56547176
  PAW double counting   =    100926.58085633  -100825.62152289
  entropy T*S    EENTRO =         0.00831836
  eigenvalues    EBANDS =       -35.61786009
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80131441 eV

  energy without entropy =      -13.80963277  energy(sigma->0) =      -13.80408719
  exchange ACFDT corr.  =         0.00055987  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2387: real time      1.2442
    TRIAL :  cpu time    180.9742: real time    182.4462
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.1114: real time    184.5962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2915914E-02  (-0.4199472E-03)
 number of electron      15.0000000 magnetization       0.0000039
 augmentation part       -0.0012287 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -690.80534286
  -exchange      EXHF   =        33.22160160
  -V(xc)+E(xc)   XCENC  =       -83.56577152
  PAW double counting   =    100931.37000109  -100830.41081707
  entropy T*S    EENTRO =         0.00840580
  eigenvalues    EBANDS =       -35.42507617
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80423032 eV

  energy without entropy =      -13.81263612  energy(sigma->0) =      -13.80703225
  exchange ACFDT corr.  =         0.00060352  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7278
    SETDIJ:  cpu time      1.2441: real time      1.2496
    TRIAL :  cpu time    181.2915: real time    182.7783
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.4326: real time    184.9324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2424325E-03  (-0.1197138E-02)
 number of electron      15.0000000 magnetization       0.0000039
 augmentation part       -0.0012325 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -691.07456446
  -exchange      EXHF   =        33.22213166
  -V(xc)+E(xc)   XCENC  =       -83.56561008
  PAW double counting   =    100942.92340524  -100841.96434975
  entropy T*S    EENTRO =         0.00840703
  eigenvalues    EBANDS =       -35.15674741
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80447275 eV

  energy without entropy =      -13.81287979  energy(sigma->0) =      -13.80727510
  exchange ACFDT corr.  =         0.00064540  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7280
    SETDIJ:  cpu time      1.2421: real time      1.2476
    TRIAL :  cpu time    181.0903: real time    182.6017
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    183.2294: real time    184.7536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4488582E-05  (-0.1386211E-02)
 number of electron      15.0000000 magnetization       0.0000038
 augmentation part       -0.0012308 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -691.07792494
  -exchange      EXHF   =        33.22261020
  -V(xc)+E(xc)   XCENC  =       -83.56548862
  PAW double counting   =    100956.55340420  -100855.59443177
  entropy T*S    EENTRO =         0.00838553
  eigenvalues    EBANDS =       -35.15390060
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80446827 eV

  energy without entropy =      -13.81285379  energy(sigma->0) =      -13.80726344
  exchange ACFDT corr.  =         0.00064970  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2418: real time      1.2472
    TRIAL :  cpu time    180.0887: real time    181.5805
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    182.2274: real time    183.7323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3295623E-03  (-0.4002646E-03)
 number of electron      15.0000000 magnetization       0.0000036
 augmentation part       -0.0012263 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -690.96038230
  -exchange      EXHF   =        33.22256556
  -V(xc)+E(xc)   XCENC  =       -83.56548627
  PAW double counting   =    100970.29762775  -100869.33874336
  entropy T*S    EENTRO =         0.00837718
  eigenvalues    EBANDS =       -35.27162097
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80479783 eV

  energy without entropy =      -13.81317500  energy(sigma->0) =      -13.80759022
  exchange ACFDT corr.  =         0.00063878  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2426: real time      1.2481
    TRIAL :  cpu time    181.5045: real time    182.9798
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    183.6440: real time    185.1321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1891535E-03  (-0.3787618E-04)
 number of electron      15.0000000 magnetization       0.0000035
 augmentation part       -0.0012196 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -690.94546054
  -exchange      EXHF   =        33.22283281
  -V(xc)+E(xc)   XCENC  =       -83.56540149
  PAW double counting   =    100989.16841071  -100888.20950301
  entropy T*S    EENTRO =         0.00839098
  eigenvalues    EBANDS =       -35.28709888
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80498698 eV

  energy without entropy =      -13.81337796  energy(sigma->0) =      -13.80778398
  exchange ACFDT corr.  =         0.00063702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7282
    SETDIJ:  cpu time      1.2398: real time      1.2449
    TRIAL :  cpu time    181.3754: real time    182.8850
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.5121: real time    185.0345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2144759E-04  (-0.1144714E-03)
 number of electron      15.0000000 magnetization       0.0000034
 augmentation part       -0.0012117 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -691.01370342
  -exchange      EXHF   =        33.22309181
  -V(xc)+E(xc)   XCENC  =       -83.56531003
  PAW double counting   =    101009.22378652  -100908.26488786
  entropy T*S    EENTRO =         0.00840109
  eigenvalues    EBANDS =       -35.21923267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80500843 eV

  energy without entropy =      -13.81340952  energy(sigma->0) =      -13.80780879
  exchange ACFDT corr.  =         0.00064492  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7273
    SETDIJ:  cpu time      1.2430: real time      1.2482
    TRIAL :  cpu time    181.5486: real time    183.0195
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.6886: real time    185.1721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1110292E-04  (-0.1081026E-03)
 number of electron      15.0000000 magnetization       0.0000034
 augmentation part       -0.0012040 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -691.05049148
  -exchange      EXHF   =        33.22308911
  -V(xc)+E(xc)   XCENC  =       -83.56530200
  PAW double counting   =    101026.99489229  -100926.03598158
  entropy T*S    EENTRO =         0.00839396
  eigenvalues    EBANDS =       -35.18248321
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80501953 eV

  energy without entropy =      -13.81341349  energy(sigma->0) =      -13.80781752
  exchange ACFDT corr.  =         0.00065020  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time    181.3645: real time    182.8318
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.4967: real time    184.9765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3282381E-04  (-0.3005990E-04)
 number of electron      15.0000000 magnetization       0.0000033
 augmentation part       -0.0011973 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -691.02654728
  -exchange      EXHF   =        33.22296504
  -V(xc)+E(xc)   XCENC  =       -83.56535084
  PAW double counting   =    101041.97736947  -100941.01844849
  entropy T*S    EENTRO =         0.00838652
  eigenvalues    EBANDS =       -35.20629046
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80505236 eV

  energy without entropy =      -13.81343887  energy(sigma->0) =      -13.80784786
  exchange ACFDT corr.  =         0.00064856  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2371: real time      1.2422
    TRIAL :  cpu time    181.2309: real time    182.6917
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.3651: real time    184.8384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1657520E-04  (-0.3971285E-05)
 number of electron      15.0000000 magnetization       0.0000032
 augmentation part       -0.0011920 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -690.99049650
  -exchange      EXHF   =        33.22279323
  -V(xc)+E(xc)   XCENC  =       -83.56540824
  PAW double counting   =    101053.71841415  -100952.75947051
  entropy T*S    EENTRO =         0.00838563
  eigenvalues    EBANDS =       -35.24214382
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80506893 eV

  energy without entropy =      -13.81345456  energy(sigma->0) =      -13.80786414
  exchange ACFDT corr.  =         0.00064599  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7275
    SETDIJ:  cpu time      1.2340: real time      1.2392
    TRIAL :  cpu time    181.0116: real time    182.4970
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    183.1422: real time    184.6399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1927561E-05  (-0.1029006E-04)
 number of electron      15.0000000 magnetization       0.0000031
 augmentation part       -0.0011881 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -690.98557631
  -exchange      EXHF   =        33.22275789
  -V(xc)+E(xc)   XCENC  =       -83.56542075
  PAW double counting   =    101063.96102589  -100963.00208866
  entropy T*S    EENTRO =         0.00838855
  eigenvalues    EBANDS =       -35.24701078
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80507086 eV

  energy without entropy =      -13.81345940  energy(sigma->0) =      -13.80786704
  exchange ACFDT corr.  =         0.00064672  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7289
    SETDIJ:  cpu time      1.2366: real time      1.2418
    TRIAL :  cpu time    181.5138: real time    183.0183
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.1538: real time    181.6640
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    363.8022: real time    366.8294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1781897E-05  (-0.7818763E-05)
 number of electron      15.0000000 magnetization       0.0000029
 augmentation part       -0.0011851 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22147200
  -Hartree energ DENC   =      -691.00155306
  -exchange      EXHF   =        33.22285075
  -V(xc)+E(xc)   XCENC  =       -83.56540250
  PAW double counting   =    101072.71664990  -100971.75772366
  entropy T*S    EENTRO =         0.00839076
  eigenvalues    EBANDS =       -35.23110899
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80507264 eV

  energy without entropy =      -13.81346340  energy(sigma->0) =      -13.80786956
  exchange ACFDT corr.  =         0.00064941  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9250


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8188       2 -69.8340       3 -69.7584       4 -69.9017       5 -69.8700
 
 
 
 E-fermi :   3.1457     XC(G=0):  -5.1267     alpha+bet : -8.9779

 Fermi energy:         3.1456503401

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8816      1.00000
      2      -9.9981      1.00000
      3      -8.6013      1.00000
      4      -6.7657      1.00000
      5      -4.3738      1.00000
      6      -1.5927      1.00000
      7       1.5246      1.00000
      8       4.5909     -0.00000
      9       5.4173     -0.00000
     10       7.9241     -0.00000
     11       7.9711     -0.00000
     12      11.8948      0.00000
     13      12.1600      0.00000
     14      16.0743      0.00000
     15      16.1410      0.00000
     16      16.2184      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.6260      1.00000
      3      -8.2277      1.00000
      4      -6.3883      1.00000
      5      -3.9890      1.00000
      6      -1.2165      1.00000
      7       1.9040      1.00000
      8       4.9145     -0.00000
      9       5.7269     -0.00000
     10       8.2192     -0.00000
     11       8.2619     -0.00000
     12      11.8482      0.00000
     13      12.1578      0.00000
     14      12.2726      0.00000
     15      12.8945      0.00000
     16      13.7540      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.6260      1.00000
      3      -8.2277      1.00000
      4      -6.3883      1.00000
      5      -3.9890      1.00000
      6      -1.2165      1.00000
      7       1.9040      1.00000
      8       4.9145     -0.00000
      9       5.7269     -0.00000
     10       8.2192     -0.00000
     11       8.2619     -0.00000
     12      11.8482      0.00000
     13      12.1578      0.00000
     14      12.2726      0.00000
     15      12.8940      0.00000
     16      13.7741      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.6260      1.00000
      3      -8.2277      1.00000
      4      -6.3883      1.00000
      5      -3.9890      1.00000
      6      -1.2165      1.00000
      7       1.9040      1.00000
      8       4.9145     -0.00000
      9       5.7269     -0.00000
     10       8.2192     -0.00000
     11       8.2619     -0.00000
     12      11.8482      0.00000
     13      12.1578      0.00000
     14      12.2726      0.00000
     15      12.8940      0.00000
     16      13.7165      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3976      1.00000
      2      -8.5089      1.00000
      3      -7.1065      1.00000
      4      -5.2559      1.00000
      5      -2.8384      1.00000
      6      -0.0935      1.00000
      7       2.9937      0.97751
      8       5.7590     -0.00000
      9       6.6021     -0.00000
     10       7.3082     -0.00000
     11       7.9217     -0.00000
     12       9.0662      0.00000
     13       9.1899      0.00000
     14       9.4274      0.00000
     15      10.7146      0.00000
     16      12.2283      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3976      1.00000
      2      -8.5089      1.00000
      3      -7.1065      1.00000
      4      -5.2559      1.00000
      5      -2.8384      1.00000
      6      -0.0935      1.00000
      7       2.9937      0.97751
      8       5.7590     -0.00000
      9       6.6021     -0.00000
     10       7.3082     -0.00000
     11       7.9217     -0.00000
     12       9.0662      0.00000
     13       9.1899      0.00000
     14       9.4274      0.00000
     15      10.7146      0.00000
     16      12.1033      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3976      1.00000
      2      -8.5089      1.00000
      3      -7.1065      1.00000
      4      -5.2559      1.00000
      5      -2.8384      1.00000
      6      -0.0935      1.00000
      7       2.9937      0.97751
      8       5.7590     -0.00000
      9       6.6021     -0.00000
     10       7.3082     -0.00000
     11       7.9217     -0.00000
     12       9.0662      0.00000
     13       9.1899      0.00000
     14       9.4274      0.00000
     15      10.7146      0.00000
     16      12.0921      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5392      1.00000
      2      -6.6434      1.00000
      3      -5.2365      1.00000
      4      -3.3750      1.00000
      5      -0.9644      1.00000
      6       1.5836      1.00000
      7       2.5668      1.00017
      8       3.5225     -0.01129
      9       4.7963     -0.00000
     10       5.0751     -0.00000
     11       6.5128     -0.00000
     12       7.6228     -0.00000
     13       8.2197     -0.00000
     14       8.6783      0.00000
     15      10.5112      0.00000
     16      10.8147      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5392      1.00000
      2      -6.6434      1.00000
      3      -5.2365      1.00000
      4      -3.3750      1.00000
      5      -0.9644      1.00000
      6       1.5836      1.00000
      7       2.5668      1.00017
      8       3.5225     -0.01129
      9       4.7963     -0.00000
     10       5.0751     -0.00000
     11       6.5128     -0.00000
     12       7.6228     -0.00000
     13       8.2197     -0.00000
     14       8.6783      0.00000
     15      10.5099      0.00000
     16      10.8101      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5392      1.00000
      2      -6.6434      1.00000
      3      -5.2365      1.00000
      4      -3.3750      1.00000
      5      -0.9644      1.00000
      6       1.5836      1.00000
      7       2.5668      1.00017
      8       3.5225     -0.01129
      9       4.7963     -0.00000
     10       5.0751     -0.00000
     11       6.5128     -0.00000
     12       7.6228     -0.00000
     13       8.2197     -0.00000
     14       8.6783      0.00000
     15      10.5141      0.00000
     16      10.8340      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9275      1.00000
      2      -4.0256      1.00000
      3      -2.6351      1.00000
      4      -1.5818      1.00000
      5      -0.9755      1.00000
      6      -0.5782      1.00000
      7       0.7840      1.00000
      8       1.9709      1.00000
      9       2.7918      1.01578
     10       4.3985     -0.00000
     11       5.0662     -0.00000
     12       7.2025     -0.00000
     13       7.4828     -0.00000
     14       9.6599      0.00000
     15      10.0263      0.00000
     16      10.3539      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9275      1.00000
      2      -4.0256      1.00000
      3      -2.6351      1.00000
      4      -1.5818      1.00000
      5      -0.9755      1.00000
      6      -0.5782      1.00000
      7       0.7840      1.00000
      8       1.9709      1.00000
      9       2.7918      1.01578
     10       4.3985     -0.00000
     11       5.0662     -0.00000
     12       7.2025     -0.00000
     13       7.4828     -0.00000
     14       9.6597      0.00000
     15      10.0264      0.00000
     16      10.3541      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9275      1.00000
      2      -4.0256      1.00000
      3      -2.6351      1.00000
      4      -1.5818      1.00000
      5      -0.9755      1.00000
      6      -0.5782      1.00000
      7       0.7840      1.00000
      8       1.9709      1.00000
      9       2.7918      1.01578
     10       4.3985     -0.00000
     11       5.0662     -0.00000
     12       7.2025     -0.00000
     13       7.4828     -0.00000
     14       9.6596      0.00000
     15      10.0243      0.00000
     16      10.3522      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7687      1.00000
      2      -8.8814      1.00000
      3      -7.4804      1.00000
      4      -5.6333      1.00000
      5      -3.2211      1.00000
      6      -0.4658      1.00000
      7       2.6438      1.00114
      8       5.5349     -0.00000
      9       6.3378     -0.00000
     10       8.6884      0.00000
     11       8.7254      0.00000
     12       9.8969      0.00000
     13       9.9723      0.00000
     14      10.4004      0.00000
     15      10.5631      0.00000
     16      11.4145      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7687      1.00000
      2      -8.8814      1.00000
      3      -7.4804      1.00000
      4      -5.6333      1.00000
      5      -3.2211      1.00000
      6      -0.4658      1.00000
      7       2.6438      1.00114
      8       5.5349     -0.00000
      9       6.3378     -0.00000
     10       8.6884      0.00000
     11       8.7254      0.00000
     12       9.8969      0.00000
     13       9.9723      0.00000
     14      10.4004      0.00000
     15      10.5631      0.00000
     16      11.4124      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7687      1.00000
      2      -8.8814      1.00000
      3      -7.4804      1.00000
      4      -5.6333      1.00000
      5      -3.2211      1.00000
      6      -0.4658      1.00000
      7       2.6438      1.00114
      8       5.5349     -0.00000
      9       6.3378     -0.00000
     10       8.6884      0.00000
     11       8.7254      0.00000
     12       9.8969      0.00000
     13       9.9723      0.00000
     14      10.4005      0.00000
     15      10.5630      0.00000
     16      11.6308      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0413      0.00000
     16      10.1660      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0414      0.00000
     16      10.0770      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0412      0.00000
     16      10.0027      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0413      0.00000
     16      10.1260      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0422      0.00000
     16      10.0494      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0419      0.00000
     16      10.0633      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92915
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7819      0.00000
     16       9.4237      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92916
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7838      0.00000
     16       9.4271      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92915
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7849      0.00000
     16       9.4334      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92916
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7833      0.00000
     16       9.4377      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92915
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7926      0.00000
     16       9.4294      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92915
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7823      0.00000
     16       9.4376      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0718      1.00000
      2      -3.0509      1.00000
      3      -2.1702      1.00000
      4      -2.1610      1.00000
      5      -1.0219      1.00000
      6      -0.6284      1.00000
      7       0.9058      1.00000
      8       1.6437      1.00000
      9       3.5795     -0.00443
     10       3.7219     -0.00018
     11       5.7675     -0.00000
     12       6.2221     -0.00000
     13       6.8069     -0.00000
     14       7.6410     -0.00000
     15       8.7933      0.00000
     16       8.8794      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0718      1.00000
      2      -3.0509      1.00000
      3      -2.1702      1.00000
      4      -2.1610      1.00000
      5      -1.0219      1.00000
      6      -0.6284      1.00000
      7       0.9058      1.00000
      8       1.6437      1.00000
      9       3.5795     -0.00443
     10       3.7219     -0.00018
     11       5.7675     -0.00000
     12       6.2221     -0.00000
     13       6.8069     -0.00000
     14       7.6410     -0.00000
     15       8.7931      0.00000
     16       8.8796      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0718      1.00000
      2      -3.0509      1.00000
      3      -2.1702      1.00000
      4      -2.1610      1.00000
      5      -1.0219      1.00000
      6      -0.6284      1.00000
      7       0.9058      1.00000
      8       1.6437      1.00000
      9       3.5795     -0.00443
     10       3.7219     -0.00018
     11       5.7675     -0.00000
     12       6.2221     -0.00000
     13       6.8069     -0.00000
     14       7.6410     -0.00000
     15       8.7937      0.00000
     16       8.8889      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4222      1.00000
      2      -5.5208      1.00000
      3      -4.1145      1.00000
      4      -2.2523      1.00000
      5       0.1183      1.00000
      6       2.5240      1.00005
      7       3.4568     -0.02514
      8       3.7636     -0.00006
      9       4.5222     -0.00000
     10       4.5812     -0.00000
     11       5.5621     -0.00000
     12       5.9147     -0.00000
     13       6.3916     -0.00000
     14       7.3350     -0.00000
     15       7.9975     -0.00000
     16       8.7598      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4222      1.00000
      2      -5.5208      1.00000
      3      -4.1145      1.00000
      4      -2.2523      1.00000
      5       0.1183      1.00000
      6       2.5240      1.00005
      7       3.4568     -0.02514
      8       3.7636     -0.00006
      9       4.5222     -0.00000
     10       4.5812     -0.00000
     11       5.5621     -0.00000
     12       5.9147     -0.00000
     13       6.3916     -0.00000
     14       7.3350     -0.00000
     15       7.9981     -0.00000
     16       9.1096      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4222      1.00000
      2      -5.5208      1.00000
      3      -4.1145      1.00000
      4      -2.2523      1.00000
      5       0.1183      1.00000
      6       2.5240      1.00005
      7       3.4568     -0.02514
      8       3.7636     -0.00006
      9       4.5222     -0.00000
     10       4.5812     -0.00000
     11       5.5621     -0.00000
     12       5.9147     -0.00000
     13       6.3916     -0.00000
     14       7.3350     -0.00000
     15       7.9992     -0.00000
     16       9.0742      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00084
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2859     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00083
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.3439     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00083
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2803     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00084
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2812     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00084
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3958     -0.00000
     15       7.0796     -0.00000
     16       8.2855     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00083
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2811     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8736      1.00000
      2      -0.8570      1.00000
      3      -0.8061      1.00000
      4       0.0119      1.00000
      5       0.0465      1.00000
      6       0.0695      1.00000
      7       1.0825      1.00000
      8       1.1093      1.00000
      9       1.7994      1.00000
     10       2.6856      1.00272
     11       4.0862     -0.00000
     12       4.1121     -0.00000
     13       5.9396     -0.00000
     14       5.9898     -0.00000
     15       6.0064     -0.00000
     16       8.0328     -0.00000
 Fermi energy:         3.1456503401

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8816      1.00000
      2      -9.9981      1.00000
      3      -8.6013      1.00000
      4      -6.7657      1.00000
      5      -4.3738      1.00000
      6      -1.5927      1.00000
      7       1.5247      1.00000
      8       4.5909     -0.00000
      9       5.4173     -0.00000
     10       7.9241     -0.00000
     11       7.9711     -0.00000
     12      11.8948      0.00000
     13      12.1599      0.00000
     14      16.0696      0.00000
     15      16.1058      0.00000
     16      16.5737      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.6260      1.00000
      3      -8.2277      1.00000
      4      -6.3883      1.00000
      5      -3.9890      1.00000
      6      -1.2165      1.00000
      7       1.9040      1.00000
      8       4.9145     -0.00000
      9       5.7269     -0.00000
     10       8.2192     -0.00000
     11       8.2619     -0.00000
     12      11.8482      0.00000
     13      12.1578      0.00000
     14      12.2726      0.00000
     15      12.8940      0.00000
     16      13.7165      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.6260      1.00000
      3      -8.2277      1.00000
      4      -6.3883      1.00000
      5      -3.9890      1.00000
      6      -1.2165      1.00000
      7       1.9040      1.00000
      8       4.9145     -0.00000
      9       5.7269     -0.00000
     10       8.2192     -0.00000
     11       8.2619     -0.00000
     12      11.8482      0.00000
     13      12.1578      0.00000
     14      12.2726      0.00000
     15      12.8940      0.00000
     16      13.7224      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.6260      1.00000
      3      -8.2277      1.00000
      4      -6.3883      1.00000
      5      -3.9890      1.00000
      6      -1.2165      1.00000
      7       1.9040      1.00000
      8       4.9145     -0.00000
      9       5.7269     -0.00000
     10       8.2192     -0.00000
     11       8.2619     -0.00000
     12      11.8482      0.00000
     13      12.1578      0.00000
     14      12.2726      0.00000
     15      12.8943      0.00000
     16      13.7235      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3976      1.00000
      2      -8.5089      1.00000
      3      -7.1065      1.00000
      4      -5.2559      1.00000
      5      -2.8384      1.00000
      6      -0.0935      1.00000
      7       2.9937      0.97751
      8       5.7590     -0.00000
      9       6.6021     -0.00000
     10       7.3082     -0.00000
     11       7.9217     -0.00000
     12       9.0662      0.00000
     13       9.1899      0.00000
     14       9.4274      0.00000
     15      10.7146      0.00000
     16      12.1298      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3976      1.00000
      2      -8.5089      1.00000
      3      -7.1065      1.00000
      4      -5.2559      1.00000
      5      -2.8384      1.00000
      6      -0.0935      1.00000
      7       2.9937      0.97751
      8       5.7590     -0.00000
      9       6.6021     -0.00000
     10       7.3082     -0.00000
     11       7.9217     -0.00000
     12       9.0662      0.00000
     13       9.1899      0.00000
     14       9.4274      0.00000
     15      10.7146      0.00000
     16      12.1320      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3976      1.00000
      2      -8.5089      1.00000
      3      -7.1065      1.00000
      4      -5.2559      1.00000
      5      -2.8384      1.00000
      6      -0.0935      1.00000
      7       2.9937      0.97751
      8       5.7590     -0.00000
      9       6.6021     -0.00000
     10       7.3082     -0.00000
     11       7.9217     -0.00000
     12       9.0662      0.00000
     13       9.1899      0.00000
     14       9.4274      0.00000
     15      10.7146      0.00000
     16      12.2113      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5392      1.00000
      2      -6.6434      1.00000
      3      -5.2365      1.00000
      4      -3.3750      1.00000
      5      -0.9644      1.00000
      6       1.5836      1.00000
      7       2.5668      1.00017
      8       3.5225     -0.01129
      9       4.7963     -0.00000
     10       5.0751     -0.00000
     11       6.5128     -0.00000
     12       7.6228     -0.00000
     13       8.2197     -0.00000
     14       8.6783      0.00000
     15      10.5148      0.00000
     16      10.8304      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5392      1.00000
      2      -6.6434      1.00000
      3      -5.2365      1.00000
      4      -3.3750      1.00000
      5      -0.9644      1.00000
      6       1.5836      1.00000
      7       2.5668      1.00017
      8       3.5225     -0.01129
      9       4.7963     -0.00000
     10       5.0751     -0.00000
     11       6.5128     -0.00000
     12       7.6228     -0.00000
     13       8.2197     -0.00000
     14       8.6783      0.00000
     15      10.5111      0.00000
     16      10.8164      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5392      1.00000
      2      -6.6434      1.00000
      3      -5.2365      1.00000
      4      -3.3750      1.00000
      5      -0.9644      1.00000
      6       1.5836      1.00000
      7       2.5668      1.00017
      8       3.5225     -0.01129
      9       4.7963     -0.00000
     10       5.0751     -0.00000
     11       6.5128     -0.00000
     12       7.6228     -0.00000
     13       8.2197     -0.00000
     14       8.6784      0.00000
     15      10.5119      0.00000
     16      10.8227      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9275      1.00000
      2      -4.0256      1.00000
      3      -2.6351      1.00000
      4      -1.5818      1.00000
      5      -0.9755      1.00000
      6      -0.5782      1.00000
      7       0.7840      1.00000
      8       1.9709      1.00000
      9       2.7918      1.01578
     10       4.3985     -0.00000
     11       5.0662     -0.00000
     12       7.2025     -0.00000
     13       7.4828     -0.00000
     14       9.6597      0.00000
     15      10.0321      0.00000
     16      10.3523      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9275      1.00000
      2      -4.0256      1.00000
      3      -2.6351      1.00000
      4      -1.5818      1.00000
      5      -0.9755      1.00000
      6      -0.5782      1.00000
      7       0.7840      1.00000
      8       1.9709      1.00000
      9       2.7918      1.01578
     10       4.3985     -0.00000
     11       5.0662     -0.00000
     12       7.2025     -0.00000
     13       7.4828     -0.00000
     14       9.6598      0.00000
     15      10.0273      0.00000
     16      10.3542      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9275      1.00000
      2      -4.0256      1.00000
      3      -2.6351      1.00000
      4      -1.5818      1.00000
      5      -0.9755      1.00000
      6      -0.5782      1.00000
      7       0.7840      1.00000
      8       1.9709      1.00000
      9       2.7918      1.01578
     10       4.3985     -0.00000
     11       5.0662     -0.00000
     12       7.2025     -0.00000
     13       7.4828     -0.00000
     14       9.6596      0.00000
     15      10.0292      0.00000
     16      10.3537      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7687      1.00000
      2      -8.8814      1.00000
      3      -7.4804      1.00000
      4      -5.6333      1.00000
      5      -3.2211      1.00000
      6      -0.4658      1.00000
      7       2.6438      1.00114
      8       5.5349     -0.00000
      9       6.3378     -0.00000
     10       8.6884      0.00000
     11       8.7254      0.00000
     12       9.8969      0.00000
     13       9.9723      0.00000
     14      10.4005      0.00000
     15      10.5631      0.00000
     16      11.4612      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7687      1.00000
      2      -8.8814      1.00000
      3      -7.4804      1.00000
      4      -5.6333      1.00000
      5      -3.2211      1.00000
      6      -0.4658      1.00000
      7       2.6438      1.00114
      8       5.5349     -0.00000
      9       6.3378     -0.00000
     10       8.6884      0.00000
     11       8.7254      0.00000
     12       9.8969      0.00000
     13       9.9723      0.00000
     14      10.4004      0.00000
     15      10.5631      0.00000
     16      11.4331      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7687      1.00000
      2      -8.8814      1.00000
      3      -7.4804      1.00000
      4      -5.6333      1.00000
      5      -3.2211      1.00000
      6      -0.4658      1.00000
      7       2.6438      1.00114
      8       5.5349     -0.00000
      9       6.3378     -0.00000
     10       8.6884      0.00000
     11       8.7254      0.00000
     12       9.8969      0.00000
     13       9.9723      0.00000
     14      10.4004      0.00000
     15      10.5632      0.00000
     16      11.4100      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0414      0.00000
     16      10.1688      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0412      0.00000
     16      10.1116      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5990     -0.00000
     15       9.0527      0.00000
     16      10.1333      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0420      0.00000
     16      10.0845      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5989     -0.00000
     15       9.0416      0.00000
     16      10.1653      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2833      1.00000
      2      -7.3901      1.00000
      3      -5.9845      1.00000
      4      -4.1249      1.00000
      5      -1.7017      1.00000
      6       1.0005      1.00000
      7       3.8898     -0.00000
      8       5.1065     -0.00000
      9       5.9804     -0.00000
     10       6.8592     -0.00000
     11       7.1972     -0.00000
     12       7.6183     -0.00000
     13       8.2268     -0.00000
     14       8.5990     -0.00000
     15       9.0423      0.00000
     16      10.1600      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92913
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7820      0.00000
     16       9.4268      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92915
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7909      0.00000
     16       9.4179      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92914
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7843      0.00000
     16       9.4277      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92913
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7822      0.00000
     16       9.4239      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92914
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7834      0.00000
     16       9.4351      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0485      1.00000
      2      -5.1470      1.00000
      3      -3.7425      1.00000
      4      -1.8912      1.00000
      5       0.2743      1.00000
      6       0.7210      1.00000
      7       1.7189      1.00000
      8       3.0211      0.92914
      9       3.4816     -0.01934
     10       4.8152     -0.00000
     11       6.0726     -0.00000
     12       6.8158     -0.00000
     13       7.2751     -0.00000
     14       8.1472     -0.00000
     15       8.7824      0.00000
     16       9.4335      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0718      1.00000
      2      -3.0509      1.00000
      3      -2.1702      1.00000
      4      -2.1610      1.00000
      5      -1.0219      1.00000
      6      -0.6284      1.00000
      7       0.9058      1.00000
      8       1.6437      1.00000
      9       3.5795     -0.00443
     10       3.7219     -0.00018
     11       5.7675     -0.00000
     12       6.2221     -0.00000
     13       6.8069     -0.00000
     14       7.6410     -0.00000
     15       8.7959      0.00000
     16       8.8932      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0718      1.00000
      2      -3.0509      1.00000
      3      -2.1702      1.00000
      4      -2.1610      1.00000
      5      -1.0219      1.00000
      6      -0.6284      1.00000
      7       0.9058      1.00000
      8       1.6437      1.00000
      9       3.5795     -0.00443
     10       3.7219     -0.00018
     11       5.7675     -0.00000
     12       6.2221     -0.00000
     13       6.8069     -0.00000
     14       7.6410     -0.00000
     15       8.7941      0.00000
     16       8.8799      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0718      1.00000
      2      -3.0509      1.00000
      3      -2.1702      1.00000
      4      -2.1610      1.00000
      5      -1.0219      1.00000
      6      -0.6284      1.00000
      7       0.9058      1.00000
      8       1.6437      1.00000
      9       3.5795     -0.00443
     10       3.7220     -0.00018
     11       5.7675     -0.00000
     12       6.2221     -0.00000
     13       6.8069     -0.00000
     14       7.6410     -0.00000
     15       8.8583      0.00000
     16       8.9391      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4222      1.00000
      2      -5.5208      1.00000
      3      -4.1145      1.00000
      4      -2.2522      1.00000
      5       0.1183      1.00000
      6       2.5240      1.00005
      7       3.4568     -0.02514
      8       3.7636     -0.00006
      9       4.5222     -0.00000
     10       4.5812     -0.00000
     11       5.5621     -0.00000
     12       5.9147     -0.00000
     13       6.3916     -0.00000
     14       7.3350     -0.00000
     15       7.9975     -0.00000
     16       8.8259      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4222      1.00000
      2      -5.5208      1.00000
      3      -4.1145      1.00000
      4      -2.2522      1.00000
      5       0.1183      1.00000
      6       2.5240      1.00005
      7       3.4568     -0.02514
      8       3.7636     -0.00006
      9       4.5222     -0.00000
     10       4.5812     -0.00000
     11       5.5621     -0.00000
     12       5.9146     -0.00000
     13       6.3916     -0.00000
     14       7.3350     -0.00000
     15       7.9975     -0.00000
     16       8.9765      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4222      1.00000
      2      -5.5208      1.00000
      3      -4.1145      1.00000
      4      -2.2522      1.00000
      5       0.1183      1.00000
      6       2.5240      1.00005
      7       3.4568     -0.02514
      8       3.7636     -0.00006
      9       4.5222     -0.00000
     10       4.5812     -0.00000
     11       5.5621     -0.00000
     12       5.9147     -0.00000
     13       6.3916     -0.00000
     14       7.3350     -0.00000
     15       7.9975     -0.00000
     16       8.7814      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00082
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.4522     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00084
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2812     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00084
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2842     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00083
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2867     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00084
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2855     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8092      1.00000
      2      -2.9024      1.00000
      3      -1.5245      1.00000
      4      -0.4785      1.00000
      5       0.1156      1.00000
      6       0.5096      1.00000
      7       1.8467      1.00000
      8       2.5607      1.00014
      9       2.9762      1.00084
     10       3.5122     -0.01301
     11       4.1784     -0.00000
     12       5.3110     -0.00000
     13       5.5923     -0.00000
     14       6.3959     -0.00000
     15       7.0796     -0.00000
     16       8.2815     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8736      1.00000
      2      -0.8570      1.00000
      3      -0.8061      1.00000
      4       0.0119      1.00000
      5       0.0465      1.00000
      6       0.0695      1.00000
      7       1.0825      1.00000
      8       1.1093      1.00000
      9       1.7994      1.00000
     10       2.6856      1.00272
     11       4.0862     -0.00000
     12       4.1121     -0.00000
     13       5.9396     -0.00000
     14       5.9898     -0.00000
     15       6.0064     -0.00000
     16       8.0214     -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
  8.064  13.765  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.491  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.765  23.491   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.083 -62.001   0.000  -0.051  -0.000  -0.000  -0.028   0.000
-62.001  33.116   0.000   0.018   0.000   0.000   0.016  -0.000
  0.000   0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.051   0.018  -0.000   1.722   0.000   0.000  -0.264  -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
 -0.028   0.016   0.000  -0.264  -0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.0540: real time    125.9384
    FORNL :  cpu time      0.4303: real time      0.4354
    FORCOR:  cpu time      1.9658: real time      1.9766
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.551E-05 0.203E-04 0.182E+03   0.440E-13 0.279E-13 -.181E+03   0.546E-05 -.242E-04 -.132E+01
   0.442E-06 0.138E-04 0.905E+02   -.202E-14 0.759E-15 -.905E+02   0.122E-05 -.859E-05 0.370E-01
   0.708E-05 0.245E-05 -.151E+01   -.131E-12 -.782E-13 0.136E+01   -.869E-05 -.679E-05 0.182E+00
   -.438E-05 0.141E-04 -.916E+02   0.120E-12 0.734E-13 0.915E+02   0.735E-05 -.121E-04 0.933E-01
   -.354E-05 0.238E-04 -.179E+03   -.407E-13 -.208E-13 0.179E+03   0.332E-05 -.273E-04 0.996E+00
 -----------------------------------------------------------------------------------------------
   -.765E-05 0.778E-04 0.186E-01   -.971E-14 0.313E-14 -.568E-13   0.867E-05 -.790E-04 -.134E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.146631
      0.00000      0.00000      2.33311         0.000001      0.000006      0.067621
      1.42873      0.82488      4.65590        -0.000002     -0.000004      0.025832
      2.85746      1.64976      7.00815         0.000003      0.000003      0.030937
      0.00000      0.00000      9.40234        -0.000001     -0.000002      0.022241
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000004      0.004931


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80507264 eV

  energy  without entropy=      -13.81346340  energy(sigma->0) =      -13.80786956
 
 d Force = 0.6853927E-03[ 0.539E-03, 0.832E-03]  d Energy = 0.7627942E-03-0.774E-04
 d Force = 0.3229039E+01[ 0.322E+01, 0.323E+01]  d Ewald  = 0.3229039E+01-0.381E-06


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


    POTLOK:  cpu time      1.9684: real time      1.9792


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.102E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.0163
 eigenvalue spectrum of G is 12.0163


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


    WAVPRE:  cpu time      0.0060: real time      0.0889
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0491: real time      0.0493
    POTLOK:  cpu time      1.9679: real time      1.9797
    EDDIAG:  cpu time    181.0010: real time    182.4978
    CHARGE:  cpu time      0.1720: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   3060.4362: real time   3086.7354


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


    POTLOK:  cpu time      0.7234: real time      0.7291
    SETDIJ:  cpu time      1.2461: real time      1.2513
    TRIAL :  cpu time    180.8620: real time    182.3472
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    183.0112: real time    184.5096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2839845E-02  (-0.6869510E-02)
 number of electron      15.0000000 magnetization       0.0000025
 augmentation part       -0.0012627 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -689.28113992
  -exchange      EXHF   =        33.21562935
  -V(xc)+E(xc)   XCENC  =       -83.56775159
  PAW double counting   =    100996.38338559  -100895.42370315
  entropy T*S    EENTRO =         0.00805336
  eigenvalues    EBANDS =       -34.66211151
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80223101 eV

  energy without entropy =      -13.81028438  energy(sigma->0) =      -13.80491547
  exchange ACFDT corr.  =         0.00053953  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7273
    SETDIJ:  cpu time      1.2449: real time      1.2501
    TRIAL :  cpu time    180.4319: real time    181.9410
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.5739: real time    184.0955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6818874E-03  (-0.9726435E-02)
 number of electron      15.0000000 magnetization       0.0000026
 augmentation part       -0.0012613 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.83532537
  -exchange      EXHF   =        33.21278255
  -V(xc)+E(xc)   XCENC  =       -83.56867886
  PAW double counting   =    100984.26286741  -100883.30310183
  entropy T*S    EENTRO =         0.00802465
  eigenvalues    EBANDS =       -35.10350256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80154913 eV

  energy without entropy =      -13.80957377  energy(sigma->0) =      -13.80422401
  exchange ACFDT corr.  =         0.00049041  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7270
    SETDIJ:  cpu time      1.2432: real time      1.2485
    TRIAL :  cpu time    180.1774: real time    181.6838
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    182.3169: real time    183.8355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2103146E-02  (-0.3357981E-02)
 number of electron      15.0000000 magnetization       0.0000028
 augmentation part       -0.0012642 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.60515583
  -exchange      EXHF   =        33.21111277
  -V(xc)+E(xc)   XCENC  =       -83.56933373
  PAW double counting   =    100986.30314491  -100885.34340049
  entropy T*S    EENTRO =         0.00808036
  eigenvalues    EBANDS =       -35.33340072
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80365227 eV

  energy without entropy =      -13.81173263  energy(sigma->0) =      -13.80634573
  exchange ACFDT corr.  =         0.00050051  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7209: real time      0.7266
    SETDIJ:  cpu time      1.2454: real time      1.2505
    TRIAL :  cpu time    180.4661: real time    181.9796
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.6078: real time    184.1337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476619E-02  (-0.1944633E-03)
 number of electron      15.0000000 magnetization       0.0000029
 augmentation part       -0.0012689 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.67185176
  -exchange      EXHF   =        33.21032337
  -V(xc)+E(xc)   XCENC  =       -83.56958623
  PAW double counting   =    100989.71570378  -100888.75604199
  entropy T*S    EENTRO =         0.00812347
  eigenvalues    EBANDS =       -35.26711258
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80512889 eV

  energy without entropy =      -13.81325236  energy(sigma->0) =      -13.80783672
  exchange ACFDT corr.  =         0.00049389  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2435: real time      1.2486
    TRIAL :  cpu time    181.2039: real time    182.7057
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.3445: real time    184.8586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217659E-03  (-0.6139306E-03)
 number of electron      15.0000000 magnetization       0.0000027
 augmentation part       -0.0012706 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.78910584
  -exchange      EXHF   =        33.21049256
  -V(xc)+E(xc)   XCENC  =       -83.56953764
  PAW double counting   =    100998.34579660  -100897.38622354
  entropy T*S    EENTRO =         0.00812640
  eigenvalues    EBANDS =       -35.15015242
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80525066 eV

  energy without entropy =      -13.81337706  energy(sigma->0) =      -13.80795946
  exchange ACFDT corr.  =         0.00054666  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7273
    SETDIJ:  cpu time      1.2415: real time      1.2468
    TRIAL :  cpu time    181.4654: real time    182.9726
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    183.6033: real time    185.1230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1032172E-04  (-0.7053214E-03)
 number of electron      15.0000000 magnetization       0.0000026
 augmentation part       -0.0012690 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.80000640
  -exchange      EXHF   =        33.21082459
  -V(xc)+E(xc)   XCENC  =       -83.56944765
  PAW double counting   =    101010.02969796  -100909.07022244
  entropy T*S    EENTRO =         0.00812353
  eigenvalues    EBANDS =       -35.13956896
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80524034 eV

  energy without entropy =      -13.81336387  energy(sigma->0) =      -13.80794818
  exchange ACFDT corr.  =         0.00055172  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7276
    SETDIJ:  cpu time      1.2401: real time      1.2453
    TRIAL :  cpu time    180.7685: real time    182.2771
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.9061: real time    184.4271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1665508E-03  (-0.2035379E-03)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0012654 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.75625936
  -exchange      EXHF   =        33.21085646
  -V(xc)+E(xc)   XCENC  =       -83.56941949
  PAW double counting   =    101020.88112611  -100919.92164586
  entropy T*S    EENTRO =         0.00812226
  eigenvalues    EBANDS =       -35.18354445
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80540689 eV

  energy without entropy =      -13.81352915  energy(sigma->0) =      -13.80811431
  exchange ACFDT corr.  =         0.00052036  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7276
    SETDIJ:  cpu time      1.2409: real time      1.2462
    TRIAL :  cpu time    181.3329: real time    182.8422
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    183.4704: real time    184.9922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9755506E-04  (-0.1601058E-04)
 number of electron      15.0000000 magnetization       0.0000023
 augmentation part       -0.0012607 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.75445251
  -exchange      EXHF   =        33.21104705
  -V(xc)+E(xc)   XCENC  =       -83.56935886
  PAW double counting   =    101034.64546671  -100933.68598546
  entropy T*S    EENTRO =         0.00813070
  eigenvalues    EBANDS =       -35.18569980
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80550444 eV

  energy without entropy =      -13.81363514  energy(sigma->0) =      -13.80821468
  exchange ACFDT corr.  =         0.00054964  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7278
    SETDIJ:  cpu time      1.2371: real time      1.2423
    TRIAL :  cpu time    180.8464: real time    182.3607
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    182.9807: real time    184.5076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8340940E-05  (-0.5963505E-04)
 number of electron      15.0000000 magnetization       0.0000022
 augmentation part       -0.0012553 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.78413680
  -exchange      EXHF   =        33.21117236
  -V(xc)+E(xc)   XCENC  =       -83.56931685
  PAW double counting   =    101048.04470221  -100947.08522773
  entropy T*S    EENTRO =         0.00813829
  eigenvalues    EBANDS =       -35.15619283
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80551278 eV

  energy without entropy =      -13.81365107  energy(sigma->0) =      -13.80822555
  exchange ACFDT corr.  =         0.00055379  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      1.2355: real time      1.2407
    TRIAL :  cpu time    180.9038: real time    182.4233
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    183.0358: real time    184.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5974129E-05  (-0.5542836E-04)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0012501 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.79753346
  -exchange      EXHF   =        33.21113694
  -V(xc)+E(xc)   XCENC  =       -83.56932422
  PAW double counting   =    101059.71940449  -100958.75991717
  entropy T*S    EENTRO =         0.00813710
  eigenvalues    EBANDS =       -35.14277979
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80551876 eV

  energy without entropy =      -13.81365586  energy(sigma->0) =      -13.80823112
  exchange ACFDT corr.  =         0.00055663  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2348: real time      1.2400
    TRIAL :  cpu time    181.0529: real time    182.5581
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.1851: real time    184.7027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1686905E-04  (-0.1471433E-04)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0012455 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.78539276
  -exchange      EXHF   =        33.21107004
  -V(xc)+E(xc)   XCENC  =       -83.56935357
  PAW double counting   =    101069.89667146  -100968.93717304
  entropy T*S    EENTRO =         0.00813643
  eigenvalues    EBANDS =       -35.15485102
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80553563 eV

  energy without entropy =      -13.81367206  energy(sigma->0) =      -13.80824777
  exchange ACFDT corr.  =         0.00055649  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7274
    SETDIJ:  cpu time      1.2369: real time      1.2421
    TRIAL :  cpu time    180.9397: real time    182.4485
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.0612: real time    181.5526
    CHARGE:  cpu time      0.1716: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    363.1338: real time    366.1465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8315430E-05  (-0.2048788E-05)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0012419 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.94397192
  -Hartree energ DENC   =      -688.76867120
  -exchange      EXHF   =        33.21095274
  -V(xc)+E(xc)   XCENC  =       -83.56938593
  PAW double counting   =    101078.12740376  -100977.16792125
  entropy T*S    EENTRO =         0.00813811
  eigenvalues    EBANDS =       -35.17143735
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80554394 eV

  energy without entropy =      -13.81368205  energy(sigma->0) =      -13.80825664
  exchange ACFDT corr.  =         0.00055595  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0197


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8292       2 -69.8393       3 -69.7595       4 -69.8952       5 -69.8585
 
 
 
 E-fermi :   3.1465     XC(G=0):  -5.1279     alpha+bet : -8.9779

 Fermi energy:         3.1465154301

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8727      1.00000
      2      -9.9909      1.00000
      3      -8.5971      1.00000
      4      -6.7637      1.00000
      5      -4.3798      1.00000
      6      -1.5940      1.00000
      7       1.5143      1.00000
      8       4.5833     -0.00000
      9       5.4153     -0.00000
     10       7.9222     -0.00000
     11       7.9667     -0.00000
     12      11.8937      0.00000
     13      12.1559      0.00000
     14      16.0821      0.00000
     15      16.1287      0.00000
     16      16.1855      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5017      1.00000
      2      -9.6188      1.00000
      3      -8.2235      1.00000
      4      -6.3863      1.00000
      5      -3.9950      1.00000
      6      -1.2177      1.00000
      7       1.8937      1.00000
      8       4.9070     -0.00000
      9       5.7249     -0.00000
     10       8.2174     -0.00000
     11       8.2576     -0.00000
     12      11.8542      0.00000
     13      12.1604      0.00000
     14      12.2712      0.00000
     15      12.8963      0.00000
     16      13.7565      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5017      1.00000
      2      -9.6188      1.00000
      3      -8.2235      1.00000
      4      -6.3863      1.00000
      5      -3.9950      1.00000
      6      -1.2177      1.00000
      7       1.8937      1.00000
      8       4.9070     -0.00000
      9       5.7249     -0.00000
     10       8.2174     -0.00000
     11       8.2576     -0.00000
     12      11.8542      0.00000
     13      12.1604      0.00000
     14      12.2712      0.00000
     15      12.8960      0.00000
     16      13.7781      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5017      1.00000
      2      -9.6188      1.00000
      3      -8.2235      1.00000
      4      -6.3863      1.00000
      5      -3.9950      1.00000
      6      -1.2177      1.00000
      7       1.8937      1.00000
      8       4.9070     -0.00000
      9       5.7249     -0.00000
     10       8.2174     -0.00000
     11       8.2576     -0.00000
     12      11.8542      0.00000
     13      12.1604      0.00000
     14      12.2712      0.00000
     15      12.8960      0.00000
     16      13.7207      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3886      1.00000
      2      -8.5016      1.00000
      3      -7.1022      1.00000
      4      -5.2538      1.00000
      5      -2.8444      1.00000
      6      -0.0946      1.00000
      7       2.9843      0.99170
      8       5.7536     -0.00000
      9       6.6007     -0.00000
     10       7.3139     -0.00000
     11       7.9281     -0.00000
     12       9.0661      0.00000
     13       9.1918      0.00000
     14       9.4245      0.00000
     15      10.7169      0.00000
     16      12.2083      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3886      1.00000
      2      -8.5016      1.00000
      3      -7.1022      1.00000
      4      -5.2538      1.00000
      5      -2.8444      1.00000
      6      -0.0946      1.00000
      7       2.9843      0.99170
      8       5.7536     -0.00000
      9       6.6007     -0.00000
     10       7.3139     -0.00000
     11       7.9281     -0.00000
     12       9.0661      0.00000
     13       9.1918      0.00000
     14       9.4245      0.00000
     15      10.7169      0.00000
     16      12.1057      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3886      1.00000
      2      -8.5016      1.00000
      3      -7.1022      1.00000
      4      -5.2538      1.00000
      5      -2.8444      1.00000
      6      -0.0946      1.00000
      7       2.9843      0.99170
      8       5.7536     -0.00000
      9       6.6007     -0.00000
     10       7.3139     -0.00000
     11       7.9281     -0.00000
     12       9.0661      0.00000
     13       9.1918      0.00000
     14       9.4245      0.00000
     15      10.7169      0.00000
     16      12.0984      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.6359      1.00000
      3      -5.2319      1.00000
      4      -3.3726      1.00000
      5      -0.9699      1.00000
      6       1.5847      1.00000
      7       2.5739      1.00020
      8       3.5288     -0.01040
      9       4.7995     -0.00000
     10       5.0680     -0.00000
     11       6.5154     -0.00000
     12       7.6161     -0.00000
     13       8.2177     -0.00000
     14       8.6734      0.00000
     15      10.5088      0.00000
     16      10.8108      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.6359      1.00000
      3      -5.2319      1.00000
      4      -3.3726      1.00000
      5      -0.9699      1.00000
      6       1.5847      1.00000
      7       2.5739      1.00020
      8       3.5288     -0.01040
      9       4.7995     -0.00000
     10       5.0680     -0.00000
     11       6.5154     -0.00000
     12       7.6161     -0.00000
     13       8.2177     -0.00000
     14       8.6734      0.00000
     15      10.5079      0.00000
     16      10.8063      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.6359      1.00000
      3      -5.2319      1.00000
      4      -3.3726      1.00000
      5      -0.9699      1.00000
      6       1.5847      1.00000
      7       2.5739      1.00020
      8       3.5288     -0.01040
      9       4.7995     -0.00000
     10       5.0680     -0.00000
     11       6.5154     -0.00000
     12       7.6161     -0.00000
     13       8.2177     -0.00000
     14       8.6734      0.00000
     15      10.5113      0.00000
     16      10.8279      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9183      1.00000
      2      -4.0178      1.00000
      3      -2.6301      1.00000
      4      -1.5727      1.00000
      5      -0.9699      1.00000
      6      -0.5727      1.00000
      7       0.7875      1.00000
      8       1.9668      1.00000
      9       2.7937      1.01599
     10       4.3976     -0.00000
     11       5.0609     -0.00000
     12       7.1961     -0.00000
     13       7.4797     -0.00000
     14       9.6530      0.00000
     15      10.0227      0.00000
     16      10.3520      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9183      1.00000
      2      -4.0178      1.00000
      3      -2.6301      1.00000
      4      -1.5727      1.00000
      5      -0.9699      1.00000
      6      -0.5727      1.00000
      7       0.7875      1.00000
      8       1.9668      1.00000
      9       2.7937      1.01599
     10       4.3976     -0.00000
     11       5.0609     -0.00000
     12       7.1961     -0.00000
     13       7.4797     -0.00000
     14       9.6528      0.00000
     15      10.0227      0.00000
     16      10.3522      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9183      1.00000
      2      -4.0178      1.00000
      3      -2.6301      1.00000
      4      -1.5727      1.00000
      5      -0.9699      1.00000
      6      -0.5727      1.00000
      7       0.7875      1.00000
      8       1.9668      1.00000
      9       2.7937      1.01599
     10       4.3976     -0.00000
     11       5.0609     -0.00000
     12       7.1961     -0.00000
     13       7.4797     -0.00000
     14       9.6528      0.00000
     15      10.0212      0.00000
     16      10.3507      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7597      1.00000
      2      -8.8741      1.00000
      3      -7.4761      1.00000
      4      -5.6312      1.00000
      5      -3.2272      1.00000
      6      -0.4670      1.00000
      7       2.6340      1.00089
      8       5.5278     -0.00000
      9       6.3359     -0.00000
     10       8.6865      0.00000
     11       8.7255      0.00000
     12       9.9032      0.00000
     13       9.9767      0.00000
     14      10.4090      0.00000
     15      10.5692      0.00000
     16      11.4175      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7597      1.00000
      2      -8.8741      1.00000
      3      -7.4761      1.00000
      4      -5.6312      1.00000
      5      -3.2272      1.00000
      6      -0.4670      1.00000
      7       2.6340      1.00089
      8       5.5278     -0.00000
      9       6.3359     -0.00000
     10       8.6865      0.00000
     11       8.7255      0.00000
     12       9.9032      0.00000
     13       9.9767      0.00000
     14      10.4090      0.00000
     15      10.5692      0.00000
     16      11.4161      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7597      1.00000
      2      -8.8741      1.00000
      3      -7.4761      1.00000
      4      -5.6312      1.00000
      5      -3.2272      1.00000
      6      -0.4670      1.00000
      7       2.6340      1.00089
      8       5.5278     -0.00000
      9       6.3359     -0.00000
     10       8.6865      0.00000
     11       8.7255      0.00000
     12       9.9032      0.00000
     13       9.9768      0.00000
     14      10.4090      0.00000
     15      10.5693      0.00000
     16      11.6068      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16      10.1621      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16      10.0630      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16       9.9957      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16      10.1141      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0455      0.00000
     16      10.0417      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16      10.0519      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92344
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7778      0.00000
     16       9.4208      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92344
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7787      0.00000
     16       9.4237      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92344
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7792      0.00000
     16       9.4289      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92344
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7785      0.00000
     16       9.4334      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92344
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7839      0.00000
     16       9.4259      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92344
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7779      0.00000
     16       9.4331      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0628      1.00000
      2      -3.0413      1.00000
      3      -2.1631      1.00000
      4      -2.1522      1.00000
      5      -1.0163      1.00000
      6      -0.6234      1.00000
      7       0.9085      1.00000
      8       1.6457      1.00000
      9       3.5751     -0.00485
     10       3.7159     -0.00021
     11       5.7700     -0.00000
     12       6.2209     -0.00000
     13       6.8127     -0.00000
     14       7.6463     -0.00000
     15       8.7832      0.00000
     16       8.8818      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0628      1.00000
      2      -3.0413      1.00000
      3      -2.1631      1.00000
      4      -2.1522      1.00000
      5      -1.0163      1.00000
      6      -0.6234      1.00000
      7       0.9085      1.00000
      8       1.6457      1.00000
      9       3.5751     -0.00485
     10       3.7159     -0.00021
     11       5.7700     -0.00000
     12       6.2209     -0.00000
     13       6.8127     -0.00000
     14       7.6463     -0.00000
     15       8.7831      0.00000
     16       8.8817      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0628      1.00000
      2      -3.0413      1.00000
      3      -2.1631      1.00000
      4      -2.1522      1.00000
      5      -1.0163      1.00000
      6      -0.6234      1.00000
      7       0.9085      1.00000
      8       1.6457      1.00000
      9       3.5751     -0.00485
     10       3.7159     -0.00021
     11       5.7700     -0.00000
     12       6.2209     -0.00000
     13       6.8127     -0.00000
     14       7.6463     -0.00000
     15       8.7834      0.00000
     16       8.8879      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4130      1.00000
      2      -5.5132      1.00000
      3      -4.1099      1.00000
      4      -2.2497      1.00000
      5       0.1131      1.00000
      6       2.5265      1.00005
      7       3.4651     -0.02310
      8       3.7706     -0.00005
      9       4.5282     -0.00000
     10       4.5881     -0.00000
     11       5.5675     -0.00000
     12       5.9166     -0.00000
     13       6.3852     -0.00000
     14       7.3371     -0.00000
     15       7.9991     -0.00000
     16       8.7493      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4130      1.00000
      2      -5.5132      1.00000
      3      -4.1099      1.00000
      4      -2.2497      1.00000
      5       0.1131      1.00000
      6       2.5265      1.00005
      7       3.4651     -0.02310
      8       3.7706     -0.00005
      9       4.5282     -0.00000
     10       4.5881     -0.00000
     11       5.5675     -0.00000
     12       5.9166     -0.00000
     13       6.3852     -0.00000
     14       7.3371     -0.00000
     15       7.9992     -0.00000
     16       9.0914      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4130      1.00000
      2      -5.5132      1.00000
      3      -4.1099      1.00000
      4      -2.2497      1.00000
      5       0.1131      1.00000
      6       2.5265      1.00005
      7       3.4651     -0.02310
      8       3.7706     -0.00005
      9       4.5282     -0.00000
     10       4.5881     -0.00000
     11       5.5675     -0.00000
     12       5.9166     -0.00000
     13       6.3852     -0.00000
     14       7.3371     -0.00000
     15       7.9994     -0.00000
     16       9.0485      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99739
     10       3.5180     -0.01221
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2781     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99738
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.3182     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99738
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2739     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99739
     10       3.5180     -0.01221
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2741     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99738
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2769     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99738
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2741     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8655      1.00000
      2      -0.8461      1.00000
      3      -0.7968      1.00000
      4       0.0211      1.00000
      5       0.0512      1.00000
      6       0.0799      1.00000
      7       1.0844      1.00000
      8       1.1199      1.00000
      9       1.8031      1.00000
     10       2.6884      1.00282
     11       4.0923     -0.00000
     12       4.1089     -0.00000
     13       5.9336     -0.00000
     14       5.9856     -0.00000
     15       5.9993     -0.00000
     16       8.0319     -0.00000
 Fermi energy:         3.1465154301

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8727      1.00000
      2      -9.9909      1.00000
      3      -8.5971      1.00000
      4      -6.7637      1.00000
      5      -4.3798      1.00000
      6      -1.5940      1.00000
      7       1.5143      1.00000
      8       4.5833     -0.00000
      9       5.4153     -0.00000
     10       7.9222     -0.00000
     11       7.9667     -0.00000
     12      11.8937      0.00000
     13      12.1559      0.00000
     14      16.0757      0.00000
     15      16.1034      0.00000
     16      16.5187      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5017      1.00000
      2      -9.6188      1.00000
      3      -8.2235      1.00000
      4      -6.3863      1.00000
      5      -3.9950      1.00000
      6      -1.2177      1.00000
      7       1.8937      1.00000
      8       4.9070     -0.00000
      9       5.7249     -0.00000
     10       8.2174     -0.00000
     11       8.2576     -0.00000
     12      11.8542      0.00000
     13      12.1604      0.00000
     14      12.2712      0.00000
     15      12.8960      0.00000
     16      13.7206      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5017      1.00000
      2      -9.6188      1.00000
      3      -8.2235      1.00000
      4      -6.3863      1.00000
      5      -3.9950      1.00000
      6      -1.2177      1.00000
      7       1.8937      1.00000
      8       4.9070     -0.00000
      9       5.7249     -0.00000
     10       8.2174     -0.00000
     11       8.2576     -0.00000
     12      11.8542      0.00000
     13      12.1604      0.00000
     14      12.2712      0.00000
     15      12.8960      0.00000
     16      13.7262      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5017      1.00000
      2      -9.6188      1.00000
      3      -8.2235      1.00000
      4      -6.3863      1.00000
      5      -3.9950      1.00000
      6      -1.2177      1.00000
      7       1.8937      1.00000
      8       4.9070     -0.00000
      9       5.7249     -0.00000
     10       8.2174     -0.00000
     11       8.2576     -0.00000
     12      11.8542      0.00000
     13      12.1604      0.00000
     14      12.2712      0.00000
     15      12.8962      0.00000
     16      13.7267      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3886      1.00000
      2      -8.5016      1.00000
      3      -7.1022      1.00000
      4      -5.2538      1.00000
      5      -2.8444      1.00000
      6      -0.0946      1.00000
      7       2.9843      0.99171
      8       5.7536     -0.00000
      9       6.6007     -0.00000
     10       7.3139     -0.00000
     11       7.9281     -0.00000
     12       9.0661      0.00000
     13       9.1918      0.00000
     14       9.4245      0.00000
     15      10.7169      0.00000
     16      12.1186      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3886      1.00000
      2      -8.5016      1.00000
      3      -7.1022      1.00000
      4      -5.2538      1.00000
      5      -2.8444      1.00000
      6      -0.0946      1.00000
      7       2.9843      0.99171
      8       5.7536     -0.00000
      9       6.6007     -0.00000
     10       7.3139     -0.00000
     11       7.9281     -0.00000
     12       9.0661      0.00000
     13       9.1918      0.00000
     14       9.4245      0.00000
     15      10.7169      0.00000
     16      12.1240      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3886      1.00000
      2      -8.5016      1.00000
      3      -7.1022      1.00000
      4      -5.2538      1.00000
      5      -2.8444      1.00000
      6      -0.0946      1.00000
      7       2.9843      0.99171
      8       5.7536     -0.00000
      9       6.6007     -0.00000
     10       7.3139     -0.00000
     11       7.9281     -0.00000
     12       9.0661      0.00000
     13       9.1918      0.00000
     14       9.4245      0.00000
     15      10.7169      0.00000
     16      12.1883      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.6359      1.00000
      3      -5.2319      1.00000
      4      -3.3726      1.00000
      5      -0.9699      1.00000
      6       1.5847      1.00000
      7       2.5739      1.00020
      8       3.5288     -0.01040
      9       4.7995     -0.00000
     10       5.0680     -0.00000
     11       6.5154     -0.00000
     12       7.6161     -0.00000
     13       8.2177     -0.00000
     14       8.6734      0.00000
     15      10.5118      0.00000
     16      10.8239      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.6359      1.00000
      3      -5.2319      1.00000
      4      -3.3726      1.00000
      5      -0.9699      1.00000
      6       1.5847      1.00000
      7       2.5739      1.00020
      8       3.5288     -0.01040
      9       4.7995     -0.00000
     10       5.0680     -0.00000
     11       6.5154     -0.00000
     12       7.6161     -0.00000
     13       8.2177     -0.00000
     14       8.6734      0.00000
     15      10.5088      0.00000
     16      10.8121      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.6359      1.00000
      3      -5.2319      1.00000
      4      -3.3726      1.00000
      5      -0.9699      1.00000
      6       1.5847      1.00000
      7       2.5739      1.00020
      8       3.5288     -0.01040
      9       4.7995     -0.00000
     10       5.0680     -0.00000
     11       6.5154     -0.00000
     12       7.6161     -0.00000
     13       8.2177     -0.00000
     14       8.6734      0.00000
     15      10.5094      0.00000
     16      10.8176      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9183      1.00000
      2      -4.0178      1.00000
      3      -2.6301      1.00000
      4      -1.5727      1.00000
      5      -0.9699      1.00000
      6      -0.5727      1.00000
      7       0.7875      1.00000
      8       1.9668      1.00000
      9       2.7937      1.01599
     10       4.3976     -0.00000
     11       5.0609     -0.00000
     12       7.1961     -0.00000
     13       7.4797     -0.00000
     14       9.6529      0.00000
     15      10.0268      0.00000
     16      10.3508      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9183      1.00000
      2      -4.0178      1.00000
      3      -2.6301      1.00000
      4      -1.5727      1.00000
      5      -0.9699      1.00000
      6      -0.5727      1.00000
      7       0.7875      1.00000
      8       1.9668      1.00000
      9       2.7937      1.01599
     10       4.3976     -0.00000
     11       5.0609     -0.00000
     12       7.1961     -0.00000
     13       7.4797     -0.00000
     14       9.6529      0.00000
     15      10.0234      0.00000
     16      10.3523      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9183      1.00000
      2      -4.0178      1.00000
      3      -2.6301      1.00000
      4      -1.5727      1.00000
      5      -0.9699      1.00000
      6      -0.5727      1.00000
      7       0.7875      1.00000
      8       1.9668      1.00000
      9       2.7937      1.01599
     10       4.3976     -0.00000
     11       5.0609     -0.00000
     12       7.1961     -0.00000
     13       7.4797     -0.00000
     14       9.6528      0.00000
     15      10.0247      0.00000
     16      10.3519      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7597      1.00000
      2      -8.8741      1.00000
      3      -7.4761      1.00000
      4      -5.6312      1.00000
      5      -3.2272      1.00000
      6      -0.4670      1.00000
      7       2.6340      1.00089
      8       5.5278     -0.00000
      9       6.3359     -0.00000
     10       8.6865      0.00000
     11       8.7255      0.00000
     12       9.9032      0.00000
     13       9.9767      0.00000
     14      10.4090      0.00000
     15      10.5692      0.00000
     16      11.4465      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7597      1.00000
      2      -8.8741      1.00000
      3      -7.4761      1.00000
      4      -5.6312      1.00000
      5      -3.2272      1.00000
      6      -0.4670      1.00000
      7       2.6340      1.00089
      8       5.5278     -0.00000
      9       6.3359     -0.00000
     10       8.6865      0.00000
     11       8.7255      0.00000
     12       9.9032      0.00000
     13       9.9767      0.00000
     14      10.4090      0.00000
     15      10.5692      0.00000
     16      11.4287      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7597      1.00000
      2      -8.8741      1.00000
      3      -7.4761      1.00000
      4      -5.6312      1.00000
      5      -3.2272      1.00000
      6      -0.4670      1.00000
      7       2.6340      1.00089
      8       5.5278     -0.00000
      9       6.3359     -0.00000
     10       8.6865      0.00000
     11       8.7255      0.00000
     12       9.9032      0.00000
     13       9.9767      0.00000
     14      10.4090      0.00000
     15      10.5693      0.00000
     16      11.4141      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16      10.1648      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16      10.1010      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0488      0.00000
     16      10.1250      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0455      0.00000
     16      10.0715      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0454      0.00000
     16      10.1609      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2742      1.00000
      2      -7.3827      1.00000
      3      -5.9800      1.00000
      4      -4.1226      1.00000
      5      -1.7076      1.00000
      6       0.9996      1.00000
      7       3.8842     -0.00000
      8       5.1117     -0.00000
      9       5.9865     -0.00000
     10       6.8559     -0.00000
     11       7.2010     -0.00000
     12       7.6168     -0.00000
     13       8.2317     -0.00000
     14       8.6051      0.00000
     15       9.0455      0.00000
     16      10.1546      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92342
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7778      0.00000
     16       9.4235      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92344
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7829      0.00000
     16       9.4160      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92343
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7790      0.00000
     16       9.4243      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92342
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7779      0.00000
     16       9.4210      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92343
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7785      0.00000
     16       9.4309      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0393      1.00000
      2      -5.1393      1.00000
      3      -3.7377      1.00000
      4      -1.8885      1.00000
      5       0.2737      1.00000
      6       0.7279      1.00000
      7       1.7240      1.00000
      8       3.0245      0.92343
      9       3.4820     -0.01936
     10       4.8179     -0.00000
     11       6.0687     -0.00000
     12       6.8143     -0.00000
     13       7.2777     -0.00000
     14       8.1504     -0.00000
     15       8.7781      0.00000
     16       9.4293      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0628      1.00000
      2      -3.0413      1.00000
      3      -2.1632      1.00000
      4      -2.1522      1.00000
      5      -1.0163      1.00000
      6      -0.6234      1.00000
      7       0.9085      1.00000
      8       1.6457      1.00000
      9       3.5751     -0.00485
     10       3.7159     -0.00021
     11       5.7700     -0.00000
     12       6.2209     -0.00000
     13       6.8127     -0.00000
     14       7.6463     -0.00000
     15       8.7843      0.00000
     16       8.8908      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0628      1.00000
      2      -3.0413      1.00000
      3      -2.1631      1.00000
      4      -2.1522      1.00000
      5      -1.0163      1.00000
      6      -0.6234      1.00000
      7       0.9085      1.00000
      8       1.6457      1.00000
      9       3.5751     -0.00485
     10       3.7159     -0.00021
     11       5.7700     -0.00000
     12       6.2209     -0.00000
     13       6.8127     -0.00000
     14       7.6463     -0.00000
     15       8.7835      0.00000
     16       8.8822      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0628      1.00000
      2      -3.0413      1.00000
      3      -2.1631      1.00000
      4      -2.1522      1.00000
      5      -1.0163      1.00000
      6      -0.6234      1.00000
      7       0.9085      1.00000
      8       1.6457      1.00000
      9       3.5751     -0.00485
     10       3.7159     -0.00021
     11       5.7700     -0.00000
     12       6.2209     -0.00000
     13       6.8127     -0.00000
     14       7.6463     -0.00000
     15       8.8302      0.00000
     16       8.8862      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4130      1.00000
      2      -5.5132      1.00000
      3      -4.1099      1.00000
      4      -2.2497      1.00000
      5       0.1131      1.00000
      6       2.5265      1.00005
      7       3.4651     -0.02310
      8       3.7706     -0.00005
      9       4.5282     -0.00000
     10       4.5881     -0.00000
     11       5.5675     -0.00000
     12       5.9166     -0.00000
     13       6.3852     -0.00000
     14       7.3371     -0.00000
     15       7.9991     -0.00000
     16       8.7826      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4130      1.00000
      2      -5.5132      1.00000
      3      -4.1099      1.00000
      4      -2.2497      1.00000
      5       0.1131      1.00000
      6       2.5265      1.00005
      7       3.4651     -0.02310
      8       3.7706     -0.00005
      9       4.5282     -0.00000
     10       4.5881     -0.00000
     11       5.5675     -0.00000
     12       5.9166     -0.00000
     13       6.3852     -0.00000
     14       7.3371     -0.00000
     15       7.9991     -0.00000
     16       8.9093      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4130      1.00000
      2      -5.5132      1.00000
      3      -4.1099      1.00000
      4      -2.2497      1.00000
      5       0.1131      1.00000
      6       2.5265      1.00005
      7       3.4651     -0.02310
      8       3.7706     -0.00005
      9       4.5282     -0.00000
     10       4.5881     -0.00000
     11       5.5675     -0.00000
     12       5.9166     -0.00000
     13       6.3852     -0.00000
     14       7.3371     -0.00000
     15       7.9991     -0.00000
     16       8.7576      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99737
     10       3.5180     -0.01220
     11       4.1800     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.4193     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99738
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2741     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99738
     10       3.5180     -0.01220
     11       4.1800     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2759     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99737
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2776     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99738
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2769     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7998      1.00000
      2      -2.8945      1.00000
      3      -1.5195      1.00000
      4      -0.4694      1.00000
      5       0.1215      1.00000
      6       0.5154      1.00000
      7       1.8501      1.00000
      8       2.5654      1.00016
      9       2.9798      0.99739
     10       3.5180     -0.01220
     11       4.1799     -0.00000
     12       5.3134     -0.00000
     13       5.5918     -0.00000
     14       6.3915     -0.00000
     15       7.0812     -0.00000
     16       8.2745     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8655      1.00000
      2      -0.8461      1.00000
      3      -0.7968      1.00000
      4       0.0211      1.00000
      5       0.0512      1.00000
      6       0.0799      1.00000
      7       1.0844      1.00000
      8       1.1199      1.00000
      9       1.8031      1.00000
     10       2.6884      1.00282
     11       4.0923     -0.00000
     12       4.1089     -0.00000
     13       5.9336     -0.00000
     14       5.9856     -0.00000
     15       5.9993     -0.00000
     16       8.0200     -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
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.492  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.492   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.078 -61.999  -0.000  -0.051  -0.000  -0.000  -0.028   0.000
-61.999  33.115   0.000   0.018   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.051   0.018  -0.000   1.723   0.000   0.000  -0.264  -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
 -0.028   0.016   0.000  -0.264  -0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.0089: real time    125.8908
    FORNL :  cpu time      0.4300: real time      0.4351
    FORCOR:  cpu time      1.9641: real time      1.9753
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.155E-05 0.124E-04 0.182E+03   0.438E-13 0.277E-13 -.181E+03   0.152E-05 -.159E-04 -.132E+01
   0.278E-05 0.150E-04 0.903E+02   -.833E-15 -.773E-16 -.903E+02   -.235E-05 -.102E-04 0.448E-01
   0.655E-05 0.501E-05 -.165E+01   -.130E-12 -.748E-13 0.149E+01   -.685E-05 -.832E-05 0.198E+00
   -.641E-05 0.113E-04 -.914E+02   0.122E-12 0.726E-13 0.914E+02   0.105E-04 -.953E-05 0.837E-01
   -.371E-05 0.122E-04 -.179E+03   -.444E-13 -.223E-13 0.178E+03   0.373E-05 -.120E-04 0.978E+00
 -----------------------------------------------------------------------------------------------
   -.510E-05 0.575E-04 0.263E-01   -.971E-14 0.313E-14 0.000E+00   0.659E-05 -.560E-04 -.162E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000004     -0.148507
      0.00000      0.00000      2.33311        -0.000000      0.000005      0.071243
      1.42873      0.82488      4.65711        -0.000002     -0.000004      0.028881
      2.85746      1.64976      7.01435         0.000004      0.000002      0.028858
      0.00000      0.00000      9.41192        -0.000001      0.000000      0.019525
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000      0.009639


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80554394 eV

  energy  without entropy=      -13.81368205  energy(sigma->0) =      -13.80825664
 
 d Force = 0.4186227E-03[ 0.401E-03, 0.436E-03]  d Energy = 0.4713017E-03-0.527E-04
 d Force = 0.2277500E+01[ 0.228E+01, 0.228E+01]  d Ewald  = 0.2277500E+01-0.715E-07


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


    POTLOK:  cpu time      1.9653: real time      1.9764


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.988E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  34.7441
 eigenvalue spectrum of G is 34.7441


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


    WAVPRE:  cpu time      0.0064: real time      0.0717
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0493: real time      0.0495
    POTLOK:  cpu time      1.9650: real time      1.9762
    EDDIAG:  cpu time    180.9922: real time    182.4692
    CHARGE:  cpu time      0.1718: real time      0.1733
 writing wavefunctions
     LOOP+:  cpu time   2689.2472: real time   2712.2523


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


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2444: real time      1.2496
    TRIAL :  cpu time    181.7652: real time    183.2884
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.9141: real time    185.4504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5077247E-02  (-0.1116289E-01)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0013577 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -686.72583708
  -exchange      EXHF   =        33.20254918
  -V(xc)+E(xc)   XCENC  =       -83.57206514
  PAW double counting   =    100958.10781356  -100857.14732834
  entropy T*S    EENTRO =         0.00777169
  eigenvalues    EBANDS =       -34.24224737
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80045838 eV

  energy without entropy =      -13.80823007  energy(sigma->0) =      -13.80304894
  exchange ACFDT corr.  =         0.00048318  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2471: real time      1.2523
    TRIAL :  cpu time    181.4137: real time    182.9301
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    183.5584: real time    185.0872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8311361E-03  (-0.1526132E-01)
 number of electron      15.0000000 magnetization       0.0000018
 augmentation part       -0.0013545 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.93636564
  -exchange      EXHF   =        33.19830562
  -V(xc)+E(xc)   XCENC  =       -83.57346425
  PAW double counting   =    100934.35003869  -100833.38944191
  entropy T*S    EENTRO =         0.00772235
  eigenvalues    EBANDS =       -35.02525352
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79962724 eV

  energy without entropy =      -13.80734959  energy(sigma->0) =      -13.80220136
  exchange ACFDT corr.  =         0.00057796  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7276
    SETDIJ:  cpu time      1.2443: real time      1.2496
    TRIAL :  cpu time    181.9296: real time    183.4316
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    184.0716: real time    185.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3329756E-02  (-0.5357087E-02)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0013582 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.56091028
  -exchange      EXHF   =        33.19594069
  -V(xc)+E(xc)   XCENC  =       -83.57438677
  PAW double counting   =    100933.33364721  -100832.37308432
  entropy T*S    EENTRO =         0.00781394
  eigenvalues    EBANDS =       -35.40066795
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80295700 eV

  energy without entropy =      -13.81077094  energy(sigma->0) =      -13.80556165
  exchange ACFDT corr.  =         0.00037464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2457: real time      1.2510
    TRIAL :  cpu time    181.7016: real time    183.2175
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.8441: real time    185.3727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2404120E-02  (-0.3532300E-03)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0013643 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.73032474
  -exchange      EXHF   =        33.19510740
  -V(xc)+E(xc)   XCENC  =       -83.57464937
  PAW double counting   =    100936.89622193  -100835.93575925
  entropy T*S    EENTRO =         0.00788426
  eigenvalues    EBANDS =       -35.23255312
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80536112 eV

  energy without entropy =      -13.81324538  energy(sigma->0) =      -13.80798921
  exchange ACFDT corr.  =         0.00046587  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7274
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time    181.2478: real time    182.7646
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.3886: real time    184.9180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081092E-03  (-0.9923284E-03)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0013668 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.95148809
  -exchange      EXHF   =        33.19548103
  -V(xc)+E(xc)   XCENC  =       -83.57453462
  PAW double counting   =    100947.94407022  -100846.98372046
  entropy T*S    EENTRO =         0.00788354
  eigenvalues    EBANDS =       -35.01204364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80556923 eV

  energy without entropy =      -13.81345277  energy(sigma->0) =      -13.80819708
  exchange ACFDT corr.  =         0.00050110  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7268
    SETDIJ:  cpu time      1.2424: real time      1.2476
    TRIAL :  cpu time    181.8604: real time    183.3787
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.9997: real time    185.5305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5407957E-05  (-0.1121933E-02)
 number of electron      15.0000000 magnetization       0.0000017
 augmentation part       -0.0013641 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.94647962
  -exchange      EXHF   =        33.19584193
  -V(xc)+E(xc)   XCENC  =       -83.57444789
  PAW double counting   =    100961.74589360  -100860.78561939
  entropy T*S    EENTRO =         0.00787123
  eigenvalues    EBANDS =       -35.01742889
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80557464 eV

  energy without entropy =      -13.81344587  energy(sigma->0) =      -13.80819838
  exchange ACFDT corr.  =         0.00050438  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7274
    SETDIJ:  cpu time      1.2379: real time      1.2431
    TRIAL :  cpu time    181.5420: real time    183.0517
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.6768: real time    185.1990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2731383E-03  (-0.3180746E-03)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0013592 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.84510592
  -exchange      EXHF   =        33.19575189
  -V(xc)+E(xc)   XCENC  =       -83.57445886
  PAW double counting   =    100975.47793472  -100874.51770884
  entropy T*S    EENTRO =         0.00786833
  eigenvalues    EBANDS =       -35.11891408
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80584778 eV

  energy without entropy =      -13.81371610  energy(sigma->0) =      -13.80847055
  exchange ACFDT corr.  =         0.00050429  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7270
    SETDIJ:  cpu time      1.2395: real time      1.2448
    TRIAL :  cpu time    182.3984: real time    183.9085
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    184.5346: real time    186.0572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545585E-03  (-0.3149191E-04)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.0013529 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.83464818
  -exchange      EXHF   =        33.19597774
  -V(xc)+E(xc)   XCENC  =       -83.57439000
  PAW double counting   =    100994.00166957  -100893.04146823
  entropy T*S    EENTRO =         0.00788414
  eigenvalues    EBANDS =       -35.12979365
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80600233 eV

  energy without entropy =      -13.81388648  energy(sigma->0) =      -13.80863038
  exchange ACFDT corr.  =         0.00049863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2381: real time      1.2433
    TRIAL :  cpu time    182.0767: real time    183.5909
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    184.2130: real time    185.7397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1693102E-04  (-0.9669083E-04)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.0013457 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.89311608
  -exchange      EXHF   =        33.19620037
  -V(xc)+E(xc)   XCENC  =       -83.57431388
  PAW double counting   =    101012.86261591  -100911.90239651
  entropy T*S    EENTRO =         0.00789765
  eigenvalues    EBANDS =       -35.07167530
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80601926 eV

  energy without entropy =      -13.81391691  energy(sigma->0) =      -13.80865181
  exchange ACFDT corr.  =         0.00050658  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7277
    SETDIJ:  cpu time      1.2361: real time      1.2413
    TRIAL :  cpu time    181.8508: real time    183.3605
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.9841: real time    185.5064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1104188E-04  (-0.8817381E-04)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.0013389 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.92263902
  -exchange      EXHF   =        33.19619327
  -V(xc)+E(xc)   XCENC  =       -83.57430992
  PAW double counting   =    101029.10243506  -100928.14222994
  entropy T*S    EENTRO =         0.00789585
  eigenvalues    EBANDS =       -35.04215948
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80603031 eV

  energy without entropy =      -13.81392616  energy(sigma->0) =      -13.80866226
  exchange ACFDT corr.  =         0.00051291  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2344: real time      1.2396
    TRIAL :  cpu time    180.5757: real time    182.0905
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    182.7072: real time    184.2346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2794866E-04  (-0.2362118E-04)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.0013329 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.90158480
  -exchange      EXHF   =        33.19609754
  -V(xc)+E(xc)   XCENC  =       -83.57435100
  PAW double counting   =    101042.76285802  -100941.80264429
  entropy T*S    EENTRO =         0.00789420
  eigenvalues    EBANDS =       -35.06311166
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80605826 eV

  energy without entropy =      -13.81395245  energy(sigma->0) =      -13.80868965
  exchange ACFDT corr.  =         0.00051309  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7271
    SETDIJ:  cpu time      1.2334: real time      1.2385
    TRIAL :  cpu time    181.8721: real time    183.3931
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    184.0018: real time    185.5352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354495E-04  (-0.3636206E-05)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0013281 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.87197337
  -exchange      EXHF   =        33.19595535
  -V(xc)+E(xc)   XCENC  =       -83.57439941
  PAW double counting   =    101053.69689372  -100952.73665095
  entropy T*S    EENTRO =         0.00789694
  eigenvalues    EBANDS =       -35.09257341
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80607180 eV

  energy without entropy =      -13.81396874  energy(sigma->0) =      -13.80870411
  exchange ACFDT corr.  =         0.00051281  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7277
    SETDIJ:  cpu time      1.2324: real time      1.2380
    TRIAL :  cpu time    181.5190: real time    183.0524
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.2383: real time    181.7313
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    363.8869: real time    366.9261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1686989E-05  (-0.8809795E-05)
 number of electron      15.0000000 magnetization       0.0000013
 augmentation part       -0.0013245 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.98739783
  -Hartree energ DENC   =      -685.86897109
  -exchange      EXHF   =        33.19597649
  -V(xc)+E(xc)   XCENC  =       -83.57440986
  PAW double counting   =    101063.29721787  -100962.33699844
  entropy T*S    EENTRO =         0.00790149
  eigenvalues    EBANDS =       -35.09551623
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80607349 eV

  energy without entropy =      -13.81397497  energy(sigma->0) =      -13.80870732
  exchange ACFDT corr.  =         0.00051455  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9766


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8349       2 -69.8429       3 -69.7616       4 -69.8901       5 -69.8510
 
 
 
 E-fermi :   3.1481     XC(G=0):  -5.1298     alpha+bet : -8.9779

 Fermi energy:         3.1481317973

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8605      1.00000
      2      -9.9826      1.00000
      3      -8.5921      1.00000
      4      -6.7606      1.00000
      5      -4.3875      1.00000
      6      -1.5953      1.00000
      7       1.5013      1.00000
      8       4.5740     -0.00000
      9       5.4115     -0.00000
     10       7.9201     -0.00000
     11       7.9600     -0.00000
     12      11.8913      0.00000
     13      12.1510      0.00000
     14      16.0926      0.00000
     15      16.1207      0.00000
     16      16.1543      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4896      1.00000
      2      -9.6104      1.00000
      3      -8.2185      1.00000
      4      -6.3831      1.00000
      5      -4.0027      1.00000
      6      -1.2190      1.00000
      7       1.8808      1.00000
      8       4.8978     -0.00000
      9       5.7212     -0.00000
     10       8.2153     -0.00000
     11       8.2513     -0.00000
     12      11.8627      0.00000
     13      12.1626      0.00000
     14      12.2693      0.00000
     15      12.8985      0.00000
     16      13.7596      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4896      1.00000
      2      -9.6104      1.00000
      3      -8.2185      1.00000
      4      -6.3831      1.00000
      5      -4.0027      1.00000
      6      -1.2190      1.00000
      7       1.8808      1.00000
      8       4.8978     -0.00000
      9       5.7212     -0.00000
     10       8.2153     -0.00000
     11       8.2513     -0.00000
     12      11.8627      0.00000
     13      12.1626      0.00000
     14      12.2693      0.00000
     15      12.8983      0.00000
     16      13.7832      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4896      1.00000
      2      -9.6104      1.00000
      3      -8.2185      1.00000
      4      -6.3831      1.00000
      5      -4.0027      1.00000
      6      -1.2190      1.00000
      7       1.8808      1.00000
      8       4.8978     -0.00000
      9       5.7212     -0.00000
     10       8.2153     -0.00000
     11       8.2513     -0.00000
     12      11.8627      0.00000
     13      12.1626      0.00000
     14      12.2693      0.00000
     15      12.8983      0.00000
     16      13.7255      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3763      1.00000
      2      -8.4932      1.00000
      3      -7.0971      1.00000
      4      -5.2504      1.00000
      5      -2.8521      1.00000
      6      -0.0958      1.00000
      7       2.9722      1.00676
      8       5.7470     -0.00000
      9       6.5981     -0.00000
     10       7.3218     -0.00000
     11       7.9350     -0.00000
     12       9.0656      0.00000
     13       9.1943      0.00000
     14       9.4203      0.00000
     15      10.7201      0.00000
     16      12.1951      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3763      1.00000
      2      -8.4932      1.00000
      3      -7.0971      1.00000
      4      -5.2504      1.00000
      5      -2.8521      1.00000
      6      -0.0958      1.00000
      7       2.9722      1.00676
      8       5.7470     -0.00000
      9       6.5981     -0.00000
     10       7.3218     -0.00000
     11       7.9350     -0.00000
     12       9.0656      0.00000
     13       9.1943      0.00000
     14       9.4203      0.00000
     15      10.7201      0.00000
     16      12.1126      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3763      1.00000
      2      -8.4932      1.00000
      3      -7.0971      1.00000
      4      -5.2504      1.00000
      5      -2.8521      1.00000
      6      -0.0958      1.00000
      7       2.9722      1.00676
      8       5.7470     -0.00000
      9       6.5981     -0.00000
     10       7.3218     -0.00000
     11       7.9350     -0.00000
     12       9.0656      0.00000
     13       9.1943      0.00000
     14       9.4203      0.00000
     15      10.7201      0.00000
     16      12.1083      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5177      1.00000
      2      -6.6273      1.00000
      3      -5.2266      1.00000
      4      -3.3690      1.00000
      5      -0.9770      1.00000
      6       1.5863      1.00000
      7       2.5836      1.00026
      8       3.5360     -0.00955
      9       4.8027     -0.00000
     10       5.0591     -0.00000
     11       6.5192     -0.00000
     12       7.6079     -0.00000
     13       8.2140     -0.00000
     14       8.6670      0.00000
     15      10.5059      0.00000
     16      10.8058      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5177      1.00000
      2      -6.6273      1.00000
      3      -5.2266      1.00000
      4      -3.3690      1.00000
      5      -0.9770      1.00000
      6       1.5863      1.00000
      7       2.5836      1.00026
      8       3.5360     -0.00955
      9       4.8027     -0.00000
     10       5.0591     -0.00000
     11       6.5192     -0.00000
     12       7.6079     -0.00000
     13       8.2140     -0.00000
     14       8.6670      0.00000
     15      10.5052      0.00000
     16      10.8015      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5177      1.00000
      2      -6.6273      1.00000
      3      -5.2266      1.00000
      4      -3.3690      1.00000
      5      -0.9770      1.00000
      6       1.5863      1.00000
      7       2.5836      1.00026
      8       3.5360     -0.00955
      9       4.8027     -0.00000
     10       5.0591     -0.00000
     11       6.5192     -0.00000
     12       7.6079     -0.00000
     13       8.2140     -0.00000
     14       8.6670      0.00000
     15      10.5078      0.00000
     16      10.8203      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9057      1.00000
      2      -4.0090      1.00000
      3      -2.6244      1.00000
      4      -1.5603      1.00000
      5      -0.9627      1.00000
      6      -0.5663      1.00000
      7       0.7916      1.00000
      8       1.9617      1.00000
      9       2.7966      1.01627
     10       4.3966     -0.00000
     11       5.0541     -0.00000
     12       7.1878     -0.00000
     13       7.4759     -0.00000
     14       9.6445      0.00000
     15      10.0183      0.00000
     16      10.3486      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9057      1.00000
      2      -4.0090      1.00000
      3      -2.6244      1.00000
      4      -1.5603      1.00000
      5      -0.9627      1.00000
      6      -0.5663      1.00000
      7       0.7916      1.00000
      8       1.9617      1.00000
      9       2.7966      1.01627
     10       4.3966     -0.00000
     11       5.0541     -0.00000
     12       7.1878     -0.00000
     13       7.4759     -0.00000
     14       9.6444      0.00000
     15      10.0183      0.00000
     16      10.3487      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9057      1.00000
      2      -4.0090      1.00000
      3      -2.6244      1.00000
      4      -1.5603      1.00000
      5      -0.9627      1.00000
      6      -0.5663      1.00000
      7       0.7916      1.00000
      8       1.9617      1.00000
      9       2.7966      1.01627
     10       4.3966     -0.00000
     11       5.0541     -0.00000
     12       7.1878     -0.00000
     13       7.4759     -0.00000
     14       9.6444      0.00000
     15      10.0173      0.00000
     16      10.3479      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7475      1.00000
      2      -8.8657      1.00000
      3      -7.4710      1.00000
      4      -5.6279      1.00000
      5      -3.2348      1.00000
      6      -0.4683      1.00000
      7       2.6214      1.00064
      8       5.5191     -0.00000
      9       6.3323     -0.00000
     10       8.6833      0.00000
     11       8.7258      0.00000
     12       9.9119      0.00000
     13       9.9833      0.00000
     14      10.4188      0.00000
     15      10.5763      0.00000
     16      11.4215      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7475      1.00000
      2      -8.8657      1.00000
      3      -7.4710      1.00000
      4      -5.6279      1.00000
      5      -3.2348      1.00000
      6      -0.4683      1.00000
      7       2.6214      1.00064
      8       5.5191     -0.00000
      9       6.3323     -0.00000
     10       8.6833      0.00000
     11       8.7258      0.00000
     12       9.9119      0.00000
     13       9.9833      0.00000
     14      10.4188      0.00000
     15      10.5763      0.00000
     16      11.4206      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7475      1.00000
      2      -8.8657      1.00000
      3      -7.4710      1.00000
      4      -5.6279      1.00000
      5      -3.2348      1.00000
      6      -0.4683      1.00000
      7       2.6214      1.00064
      8       5.5191     -0.00000
      9       6.3323     -0.00000
     10       8.6833      0.00000
     11       8.7258      0.00000
     12       9.9119      0.00000
     13       9.9833      0.00000
     14      10.4188      0.00000
     15      10.5763      0.00000
     16      11.5742      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.1576      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.0441      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16       9.9881      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.0990      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.0315      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.0363      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8846      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91793
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7726      0.00000
     16       9.4168      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8846      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91794
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7730      0.00000
     16       9.4188      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8846      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91793
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7732      0.00000
     16       9.4229      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8846      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91794
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7728      0.00000
     16       9.4271      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8846      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91793
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7758      0.00000
     16       9.4208      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8846      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91793
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7727      0.00000
     16       9.4271      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0505      1.00000
      2      -3.0283      1.00000
      3      -2.1550      1.00000
      4      -2.1423      1.00000
      5      -1.0098      1.00000
      6      -0.6177      1.00000
      7       0.9124      1.00000
      8       1.6487      1.00000
      9       3.5695     -0.00548
     10       3.7082     -0.00026
     11       5.7733     -0.00000
     12       6.2195     -0.00000
     13       6.8209     -0.00000
     14       7.6524     -0.00000
     15       8.7702      0.00000
     16       8.8848      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0505      1.00000
      2      -3.0283      1.00000
      3      -2.1550      1.00000
      4      -2.1423      1.00000
      5      -1.0098      1.00000
      6      -0.6177      1.00000
      7       0.9124      1.00000
      8       1.6487      1.00000
      9       3.5695     -0.00548
     10       3.7082     -0.00026
     11       5.7733     -0.00000
     12       6.2195     -0.00000
     13       6.8209     -0.00000
     14       7.6524     -0.00000
     15       8.7701      0.00000
     16       8.8847      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0505      1.00000
      2      -3.0283      1.00000
      3      -2.1550      1.00000
      4      -2.1423      1.00000
      5      -1.0098      1.00000
      6      -0.6177      1.00000
      7       0.9124      1.00000
      8       1.6487      1.00000
      9       3.5695     -0.00548
     10       3.7082     -0.00026
     11       5.7733     -0.00000
     12       6.2195     -0.00000
     13       6.8209     -0.00000
     14       7.6524     -0.00000
     15       8.7703      0.00000
     16       8.8883      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4005      1.00000
      2      -5.5045      1.00000
      3      -4.1044      1.00000
      4      -2.2459      1.00000
      5       0.1065      1.00000
      6       2.5297      1.00006
      7       3.4765     -0.02055
      8       3.7802     -0.00003
      9       4.5350     -0.00000
     10       4.5961     -0.00000
     11       5.5737     -0.00000
     12       5.9185     -0.00000
     13       6.3769     -0.00000
     14       7.3403     -0.00000
     15       8.0016     -0.00000
     16       8.7395      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4005      1.00000
      2      -5.5045      1.00000
      3      -4.1044      1.00000
      4      -2.2459      1.00000
      5       0.1065      1.00000
      6       2.5297      1.00006
      7       3.4765     -0.02055
      8       3.7802     -0.00003
      9       4.5350     -0.00000
     10       4.5961     -0.00000
     11       5.5737     -0.00000
     12       5.9185     -0.00000
     13       6.3769     -0.00000
     14       7.3403     -0.00000
     15       8.0017     -0.00000
     16       9.0660      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4005      1.00000
      2      -5.5045      1.00000
      3      -4.1044      1.00000
      4      -2.2459      1.00000
      5       0.1065      1.00000
      6       2.5297      1.00006
      7       3.4765     -0.02055
      8       3.7802     -0.00003
      9       4.5350     -0.00000
     10       4.5961     -0.00000
     11       5.5737     -0.00000
     12       5.9185     -0.00000
     13       6.3769     -0.00000
     14       7.3403     -0.00000
     15       8.0017     -0.00000
     16       9.0088      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2688     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2940     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2658     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99313
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2655     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2671     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2656     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8540      1.00000
      2      -0.8319      1.00000
      3      -0.7840      1.00000
      4       0.0319      1.00000
      5       0.0576      1.00000
      6       0.0906      1.00000
      7       1.0886      1.00000
      8       1.1300      1.00000
      9       1.8076      1.00000
     10       2.6926      1.00297
     11       4.0974     -0.00000
     12       4.1085     -0.00000
     13       5.9263     -0.00000
     14       5.9801     -0.00000
     15       5.9897     -0.00000
     16       8.0312     -0.00000
 Fermi energy:         3.1481317973

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8605      1.00000
      2      -9.9826      1.00000
      3      -8.5921      1.00000
      4      -6.7606      1.00000
      5      -4.3875      1.00000
      6      -1.5953      1.00000
      7       1.5013      1.00000
      8       4.5740     -0.00000
      9       5.4115     -0.00000
     10       7.9201     -0.00000
     11       7.9600     -0.00000
     12      11.8913      0.00000
     13      12.1510      0.00000
     14      16.0852      0.00000
     15      16.1075      0.00000
     16      16.4441      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4896      1.00000
      2      -9.6104      1.00000
      3      -8.2185      1.00000
      4      -6.3831      1.00000
      5      -4.0027      1.00000
      6      -1.2190      1.00000
      7       1.8808      1.00000
      8       4.8978     -0.00000
      9       5.7212     -0.00000
     10       8.2153     -0.00000
     11       8.2513     -0.00000
     12      11.8627      0.00000
     13      12.1626      0.00000
     14      12.2693      0.00000
     15      12.8983      0.00000
     16      13.7254      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4896      1.00000
      2      -9.6104      1.00000
      3      -8.2185      1.00000
      4      -6.3831      1.00000
      5      -4.0027      1.00000
      6      -1.2190      1.00000
      7       1.8808      1.00000
      8       4.8978     -0.00000
      9       5.7212     -0.00000
     10       8.2153     -0.00000
     11       8.2513     -0.00000
     12      11.8627      0.00000
     13      12.1626      0.00000
     14      12.2693      0.00000
     15      12.8983      0.00000
     16      13.7305      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4896      1.00000
      2      -9.6104      1.00000
      3      -8.2185      1.00000
      4      -6.3831      1.00000
      5      -4.0027      1.00000
      6      -1.2190      1.00000
      7       1.8808      1.00000
      8       4.8978     -0.00000
      9       5.7212     -0.00000
     10       8.2153     -0.00000
     11       8.2513     -0.00000
     12      11.8627      0.00000
     13      12.1626      0.00000
     14      12.2693      0.00000
     15      12.8984      0.00000
     16      13.7308      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3763      1.00000
      2      -8.4932      1.00000
      3      -7.0971      1.00000
      4      -5.2504      1.00000
      5      -2.8521      1.00000
      6      -0.0958      1.00000
      7       2.9722      1.00676
      8       5.7470     -0.00000
      9       6.5981     -0.00000
     10       7.3218     -0.00000
     11       7.9350     -0.00000
     12       9.0656      0.00000
     13       9.1943      0.00000
     14       9.4203      0.00000
     15      10.7201      0.00000
     16      12.1192      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3763      1.00000
      2      -8.4932      1.00000
      3      -7.0971      1.00000
      4      -5.2504      1.00000
      5      -2.8521      1.00000
      6      -0.0958      1.00000
      7       2.9722      1.00676
      8       5.7470     -0.00000
      9       6.5981     -0.00000
     10       7.3218     -0.00000
     11       7.9350     -0.00000
     12       9.0656      0.00000
     13       9.1943      0.00000
     14       9.4203      0.00000
     15      10.7201      0.00000
     16      12.1216      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3763      1.00000
      2      -8.4932      1.00000
      3      -7.0971      1.00000
      4      -5.2504      1.00000
      5      -2.8521      1.00000
      6      -0.0958      1.00000
      7       2.9722      1.00676
      8       5.7470     -0.00000
      9       6.5981     -0.00000
     10       7.3218     -0.00000
     11       7.9350     -0.00000
     12       9.0656      0.00000
     13       9.1943      0.00000
     14       9.4203      0.00000
     15      10.7201      0.00000
     16      12.1756      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5177      1.00000
      2      -6.6273      1.00000
      3      -5.2266      1.00000
      4      -3.3690      1.00000
      5      -0.9770      1.00000
      6       1.5863      1.00000
      7       2.5836      1.00026
      8       3.5360     -0.00955
      9       4.8027     -0.00000
     10       5.0591     -0.00000
     11       6.5192     -0.00000
     12       7.6079     -0.00000
     13       8.2140     -0.00000
     14       8.6670      0.00000
     15      10.5083      0.00000
     16      10.8168      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5177      1.00000
      2      -6.6273      1.00000
      3      -5.2266      1.00000
      4      -3.3690      1.00000
      5      -0.9770      1.00000
      6       1.5863      1.00000
      7       2.5836      1.00026
      8       3.5360     -0.00955
      9       4.8027     -0.00000
     10       5.0591     -0.00000
     11       6.5192     -0.00000
     12       7.6079     -0.00000
     13       8.2140     -0.00000
     14       8.6670      0.00000
     15      10.5059      0.00000
     16      10.8067      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5177      1.00000
      2      -6.6273      1.00000
      3      -5.2266      1.00000
      4      -3.3690      1.00000
      5      -0.9770      1.00000
      6       1.5863      1.00000
      7       2.5836      1.00026
      8       3.5360     -0.00955
      9       4.8027     -0.00000
     10       5.0591     -0.00000
     11       6.5192     -0.00000
     12       7.6079     -0.00000
     13       8.2140     -0.00000
     14       8.6670      0.00000
     15      10.5063      0.00000
     16      10.8115      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9057      1.00000
      2      -4.0090      1.00000
      3      -2.6244      1.00000
      4      -1.5603      1.00000
      5      -0.9627      1.00000
      6      -0.5663      1.00000
      7       0.7916      1.00000
      8       1.9617      1.00000
      9       2.7966      1.01627
     10       4.3966     -0.00000
     11       5.0541     -0.00000
     12       7.1878     -0.00000
     13       7.4759     -0.00000
     14       9.6444      0.00000
     15      10.0210      0.00000
     16      10.3480      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9057      1.00000
      2      -4.0090      1.00000
      3      -2.6244      1.00000
      4      -1.5603      1.00000
      5      -0.9627      1.00000
      6      -0.5663      1.00000
      7       0.7916      1.00000
      8       1.9617      1.00000
      9       2.7966      1.01627
     10       4.3966     -0.00000
     11       5.0541     -0.00000
     12       7.1878     -0.00000
     13       7.4759     -0.00000
     14       9.6445      0.00000
     15      10.0188      0.00000
     16      10.3487      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9057      1.00000
      2      -4.0090      1.00000
      3      -2.6244      1.00000
      4      -1.5603      1.00000
      5      -0.9627      1.00000
      6      -0.5663      1.00000
      7       0.7916      1.00000
      8       1.9617      1.00000
      9       2.7966      1.01627
     10       4.3966     -0.00000
     11       5.0541     -0.00000
     12       7.1878     -0.00000
     13       7.4759     -0.00000
     14       9.6444      0.00000
     15      10.0197      0.00000
     16      10.3485      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7475      1.00000
      2      -8.8657      1.00000
      3      -7.4710      1.00000
      4      -5.6279      1.00000
      5      -3.2348      1.00000
      6      -0.4682      1.00000
      7       2.6214      1.00064
      8       5.5191     -0.00000
      9       6.3323     -0.00000
     10       8.6833      0.00000
     11       8.7259      0.00000
     12       9.9119      0.00000
     13       9.9833      0.00000
     14      10.4188      0.00000
     15      10.5763      0.00000
     16      11.4379      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7475      1.00000
      2      -8.8657      1.00000
      3      -7.4710      1.00000
      4      -5.6279      1.00000
      5      -3.2348      1.00000
      6      -0.4682      1.00000
      7       2.6214      1.00064
      8       5.5191     -0.00000
      9       6.3323     -0.00000
     10       8.6833      0.00000
     11       8.7259      0.00000
     12       9.9119      0.00000
     13       9.9833      0.00000
     14      10.4188      0.00000
     15      10.5763      0.00000
     16      11.4277      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7475      1.00000
      2      -8.8657      1.00000
      3      -7.4710      1.00000
      4      -5.6279      1.00000
      5      -3.2348      1.00000
      6      -0.4682      1.00000
      7       2.6214      1.00064
      8       5.5191     -0.00000
      9       6.3323     -0.00000
     10       8.6833      0.00000
     11       8.7259      0.00000
     12       9.9119      0.00000
     13       9.9833      0.00000
     14      10.4188      0.00000
     15      10.5763      0.00000
     16      11.4191      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.1601      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.0890      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0506      0.00000
     16      10.1151      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.0530      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.1558      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2619      1.00000
      2      -7.3742      1.00000
      3      -5.9748      1.00000
      4      -4.1191      1.00000
      5      -1.7150      1.00000
      6       0.9987      1.00000
      7       3.8772     -0.00000
      8       5.1190     -0.00000
      9       5.9934     -0.00000
     10       6.8518     -0.00000
     11       7.2054     -0.00000
     12       7.6138     -0.00000
     13       8.2389     -0.00000
     14       8.6124      0.00000
     15       9.0503      0.00000
     16      10.1482      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8845      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91792
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7726      0.00000
     16       9.4185      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8845      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91793
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7752      0.00000
     16       9.4130      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8845      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91793
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7730      0.00000
     16       9.4193      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8845      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91792
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7727      0.00000
     16       9.4165      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8845      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91792
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7729      0.00000
     16       9.4249      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0268      1.00000
      2      -5.1306      1.00000
      3      -3.7322      1.00000
      4      -1.8845      1.00000
      5       0.2731      1.00000
      6       0.7370      1.00000
      7       1.7300      1.00000
      8       3.0284      0.91793
      9       3.4826     -0.01949
     10       4.8217     -0.00000
     11       6.0636     -0.00000
     12       6.8123     -0.00000
     13       7.2814     -0.00000
     14       8.1538     -0.00000
     15       8.7728      0.00000
     16       9.4234      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0505      1.00000
      2      -3.0283      1.00000
      3      -2.1550      1.00000
      4      -2.1423      1.00000
      5      -1.0098      1.00000
      6      -0.6177      1.00000
      7       0.9124      1.00000
      8       1.6487      1.00000
      9       3.5695     -0.00548
     10       3.7082     -0.00026
     11       5.7733     -0.00000
     12       6.2195     -0.00000
     13       6.8209     -0.00000
     14       7.6524     -0.00000
     15       8.7707      0.00000
     16       8.8902      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0505      1.00000
      2      -3.0283      1.00000
      3      -2.1550      1.00000
      4      -2.1423      1.00000
      5      -1.0098      1.00000
      6      -0.6177      1.00000
      7       0.9124      1.00000
      8       1.6487      1.00000
      9       3.5695     -0.00548
     10       3.7082     -0.00026
     11       5.7733     -0.00000
     12       6.2195     -0.00000
     13       6.8209     -0.00000
     14       7.6524     -0.00000
     15       8.7703      0.00000
     16       8.8850      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0505      1.00000
      2      -3.0283      1.00000
      3      -2.1550      1.00000
      4      -2.1423      1.00000
      5      -1.0098      1.00000
      6      -0.6177      1.00000
      7       0.9124      1.00000
      8       1.6487      1.00000
      9       3.5695     -0.00548
     10       3.7082     -0.00026
     11       5.7733     -0.00000
     12       6.2195     -0.00000
     13       6.8209     -0.00000
     14       7.6524     -0.00000
     15       8.7846      0.00000
     16       8.8912      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4005      1.00000
      2      -5.5045      1.00000
      3      -4.1044      1.00000
      4      -2.2459      1.00000
      5       0.1065      1.00000
      6       2.5297      1.00006
      7       3.4765     -0.02055
      8       3.7802     -0.00003
      9       4.5350     -0.00000
     10       4.5961     -0.00000
     11       5.5737     -0.00000
     12       5.9185     -0.00000
     13       6.3769     -0.00000
     14       7.3403     -0.00000
     15       8.0016     -0.00000
     16       8.7504      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4005      1.00000
      2      -5.5045      1.00000
      3      -4.1044      1.00000
      4      -2.2459      1.00000
      5       0.1065      1.00000
      6       2.5297      1.00006
      7       3.4765     -0.02055
      8       3.7802     -0.00003
      9       4.5350     -0.00000
     10       4.5961     -0.00000
     11       5.5737     -0.00000
     12       5.9185     -0.00000
     13       6.3769     -0.00000
     14       7.3403     -0.00000
     15       8.0016     -0.00000
     16       8.8371      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4005      1.00000
      2      -5.5045      1.00000
      3      -4.1044      1.00000
      4      -2.2459      1.00000
      5       0.1065      1.00000
      6       2.5297      1.00006
      7       3.4765     -0.02055
      8       3.7802     -0.00003
      9       4.5350     -0.00000
     10       4.5961     -0.00000
     11       5.5737     -0.00000
     12       5.9185     -0.00000
     13       6.3769     -0.00000
     14       7.3403     -0.00000
     15       8.0016     -0.00000
     16       8.7421      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99311
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.3710     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2655     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2664     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99311
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2675     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99312
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2675     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7871      1.00000
      2      -2.8854      1.00000
      3      -1.5137      1.00000
      4      -0.4570      1.00000
      5       0.1289      1.00000
      6       0.5221      1.00000
      7       1.8542      1.00000
      8       2.5717      1.00019
      9       2.9843      0.99313
     10       3.5251     -0.01130
     11       4.1817     -0.00000
     12       5.3161     -0.00000
     13       5.5911     -0.00000
     14       6.3859     -0.00000
     15       7.0836     -0.00000
     16       8.2658     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8540      1.00000
      2      -0.8319      1.00000
      3      -0.7840      1.00000
      4       0.0319      1.00000
      5       0.0576      1.00000
      6       0.0906      1.00000
      7       1.0886      1.00000
      8       1.1300      1.00000
      9       1.8076      1.00000
     10       2.6926      1.00297
     11       4.0974     -0.00000
     12       4.1085     -0.00000
     13       5.9263     -0.00000
     14       5.9801     -0.00000
     15       5.9897     -0.00000
     16       8.0188     -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
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.493   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.082 -62.001  -0.000  -0.052  -0.000   0.000  -0.027   0.000
-62.001  33.116   0.000   0.019   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000   0.000
 -0.052   0.019  -0.000   1.723   0.000   0.000  -0.264  -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
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    124.7874: real time    125.6590
    FORNL :  cpu time      0.4286: real time      0.4336
    FORCOR:  cpu time      1.9619: real time      1.9729
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.368E-05 0.137E-04 0.182E+03   0.435E-13 0.275E-13 -.180E+03   0.399E-05 -.175E-04 -.132E+01
   0.258E-06 0.125E-04 0.900E+02   -.150E-15 0.576E-14 -.900E+02   -.263E-06 -.845E-05 0.636E-01
   0.377E-05 0.444E-05 -.178E+01   -.137E-12 -.802E-13 0.158E+01   -.207E-05 -.722E-05 0.209E+00
   -.848E-05 0.106E-04 -.912E+02   0.122E-12 0.751E-13 0.912E+02   0.127E-04 -.964E-05 0.685E-01
   -.348E-05 0.162E-04 -.179E+03   -.385E-13 -.250E-13 0.178E+03   0.405E-05 -.176E-04 0.956E+00
 -----------------------------------------------------------------------------------------------
   -.133E-04 0.601E-04 -.685E-02   -.971E-14 0.313E-14 -.568E-13   0.184E-04 -.604E-04 -.208E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.134742
      0.00000      0.00000      2.33311        -0.000001      0.000005      0.078535
      1.42873      0.82488      4.66013         0.000001     -0.000002      0.018816
      2.85746      1.64976      7.02298         0.000003      0.000002      0.016307
      0.00000      0.00000      9.42408        -0.000001     -0.000001      0.021084
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.000002     -0.028276


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80607349 eV

  energy  without entropy=      -13.81397497  energy(sigma->0) =      -13.80870732
 
 d Force = 0.5136347E-03[ 0.454E-03, 0.573E-03]  d Energy = 0.5295456E-03-0.159E-04
 d Force = 0.2956574E+01[ 0.295E+01, 0.296E+01]  d Ewald  = 0.2956574E+01-0.109E-06


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


    POTLOK:  cpu time      1.9663: real time      1.9776


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.514E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.4936
 eigenvalue spectrum of G is  9.4936


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


    WAVPRE:  cpu time      0.0061: real time      0.2020
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0497: real time      0.0499
    POTLOK:  cpu time      1.9611: real time      1.9729
    EDDIAG:  cpu time    180.0561: real time    181.5395
    CHARGE:  cpu time      0.1714: real time      0.1729
 writing wavefunctions
     LOOP+:  cpu time   2881.6983: real time   2906.5303


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


    POTLOK:  cpu time      0.7225: real time      0.7286
    SETDIJ:  cpu time      1.2437: real time      1.2489
    TRIAL :  cpu time    181.1425: real time    182.6651
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    183.2887: real time    184.8250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7631340E-02  (-0.5898462E-02)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0015391 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -682.82667079
  -exchange      EXHF   =        33.18309958
  -V(xc)+E(xc)   XCENC  =       -83.57845847
  PAW double counting   =    100828.80071419  -100727.83901425
  entropy T*S    EENTRO =         0.00752354
  eigenvalues    EBANDS =       -33.84461257
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79844046 eV

  energy without entropy =      -13.80596400  energy(sigma->0) =      -13.80094831
  exchange ACFDT corr.  =         0.00046412  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7271
    SETDIJ:  cpu time      1.2439: real time      1.2491
    TRIAL :  cpu time    181.1145: real time    182.6457
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.2556: real time    184.7994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2539020E-02  (-0.5728086E-02)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0015300 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.81599011
  -exchange      EXHF   =        33.17814234
  -V(xc)+E(xc)   XCENC  =       -83.58025711
  PAW double counting   =    100807.45767397  -100706.49589181
  entropy T*S    EENTRO =         0.00752242
  eigenvalues    EBANDS =       -34.85101547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80097948 eV

  energy without entropy =      -13.80850190  energy(sigma->0) =      -13.80348695
  exchange ACFDT corr.  =         0.00043985  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7271
    SETDIJ:  cpu time      1.2355: real time      1.2410
    TRIAL :  cpu time    181.1968: real time    182.7097
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    183.3282: real time    184.8540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2619997E-02  (-0.2754734E-02)
 number of electron      15.0000000 magnetization       0.0000025
 augmentation part       -0.0015286 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.29415870
  -exchange      EXHF   =        33.17383254
  -V(xc)+E(xc)   XCENC  =       -83.58173770
  PAW double counting   =    100793.49911712  -100692.53732246
  entropy T*S    EENTRO =         0.00762081
  eigenvalues    EBANDS =       -35.36968786
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80359948 eV

  energy without entropy =      -13.81122029  energy(sigma->0) =      -13.80613975
  exchange ACFDT corr.  =         0.00039459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2419: real time      1.2475
    TRIAL :  cpu time    181.8708: real time    183.3952
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1719: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    184.0099: real time    185.5474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699555E-02  (-0.8401356E-03)
 number of electron      15.0000000 magnetization       0.0000026
 augmentation part       -0.0015335 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.50329317
  -exchange      EXHF   =        33.17297443
  -V(xc)+E(xc)   XCENC  =       -83.58209053
  PAW double counting   =    100805.65892776  -100704.69730704
  entropy T*S    EENTRO =         0.00770726
  eigenvalues    EBANDS =       -35.16096647
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80529903 eV

  energy without entropy =      -13.81300630  energy(sigma->0) =      -13.80786812
  exchange ACFDT corr.  =         0.00046570  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7266
    SETDIJ:  cpu time      1.2439: real time      1.2495
    TRIAL :  cpu time    181.3330: real time    182.8561
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    183.4725: real time    185.0084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5776331E-03  (-0.5754380E-03)
 number of electron      15.0000000 magnetization       0.0000026
 augmentation part       -0.0015343 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.78080554
  -exchange      EXHF   =        33.17350601
  -V(xc)+E(xc)   XCENC  =       -83.58194664
  PAW double counting   =    100824.07366390  -100723.11219074
  entropy T*S    EENTRO =         0.00771971
  eigenvalues    EBANDS =       -34.88464609
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80587667 eV

  energy without entropy =      -13.81359638  energy(sigma->0) =      -13.80844990
  exchange ACFDT corr.  =         0.00049406  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7267
    SETDIJ:  cpu time      1.2453: real time      1.2508
    TRIAL :  cpu time    180.9839: real time    182.5124
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.1256: real time    184.6668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2794809E-03  (-0.4237471E-03)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0015291 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.77664270
  -exchange      EXHF   =        33.17387142
  -V(xc)+E(xc)   XCENC  =       -83.58183033
  PAW double counting   =    100845.42778739  -100744.46644639
  entropy T*S    EENTRO =         0.00769622
  eigenvalues    EBANDS =       -34.88945042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80615615 eV

  energy without entropy =      -13.81385236  energy(sigma->0) =      -13.80872155
  exchange ACFDT corr.  =         0.00050077  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7270
    SETDIJ:  cpu time      1.2430: real time      1.2487
    TRIAL :  cpu time    180.8237: real time    182.3513
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.9632: real time    184.5037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888282E-03  (-0.1587540E-03)
 number of electron      15.0000000 magnetization       0.0000022
 augmentation part       -0.0015198 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.66907910
  -exchange      EXHF   =        33.17413373
  -V(xc)+E(xc)   XCENC  =       -83.58175955
  PAW double counting   =    100872.75157293  -100771.79027597
  entropy T*S    EENTRO =         0.00769940
  eigenvalues    EBANDS =       -34.99746840
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80634497 eV

  energy without entropy =      -13.81404437  energy(sigma->0) =      -13.80891144
  exchange ACFDT corr.  =         0.00049142  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7208: real time      0.7269
    SETDIJ:  cpu time      1.2440: real time      1.2492
    TRIAL :  cpu time    181.5469: real time    183.0753
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.6869: real time    185.2281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052889E-03  (-0.7830272E-04)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0015086 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.66267515
  -exchange      EXHF   =        33.17436685
  -V(xc)+E(xc)   XCENC  =       -83.58167525
  PAW double counting   =    100904.04244410  -100803.08120053
  entropy T*S    EENTRO =         0.00771989
  eigenvalues    EBANDS =       -35.00424485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80645026 eV

  energy without entropy =      -13.81417016  energy(sigma->0) =      -13.80902356
  exchange ACFDT corr.  =         0.00049243  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2370: real time      1.2422
    TRIAL :  cpu time    180.1363: real time    181.6568
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.2701: real time    183.8029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6124492E-04  (-0.6130852E-04)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0014963 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.73394741
  -exchange      EXHF   =        33.17457938
  -V(xc)+E(xc)   XCENC  =       -83.58160234
  PAW double counting   =    100935.95735475  -100834.99609863
  entropy T*S    EENTRO =         0.00773238
  eigenvalues    EBANDS =       -34.93335231
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80651151 eV

  energy without entropy =      -13.81424389  energy(sigma->0) =      -13.80908897
  exchange ACFDT corr.  =         0.00050217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7210: real time      0.7272
    SETDIJ:  cpu time      1.2370: real time      1.2422
    TRIAL :  cpu time    181.3456: real time    182.8671
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    183.4793: real time    185.0137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3518836E-04  (-0.4285689E-04)
 number of electron      15.0000000 magnetization       0.0000018
 augmentation part       -0.0014844 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.76429018
  -exchange      EXHF   =        33.17456879
  -V(xc)+E(xc)   XCENC  =       -83.58161336
  PAW double counting   =    100964.95164516  -100863.99036751
  entropy T*S    EENTRO =         0.00773382
  eigenvalues    EBANDS =       -34.90305715
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80654670 eV

  energy without entropy =      -13.81428052  energy(sigma->0) =      -13.80912464
  exchange ACFDT corr.  =         0.00050852  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7209: real time      0.7267
    SETDIJ:  cpu time      1.2352: real time      1.2408
    TRIAL :  cpu time    180.8667: real time    182.3817
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.9982: real time    184.5260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2516441E-04  (-0.1779080E-04)
 number of electron      15.0000000 magnetization       0.0000017
 augmentation part       -0.0014741 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.72997979
  -exchange      EXHF   =        33.17434826
  -V(xc)+E(xc)   XCENC  =       -83.58168880
  PAW double counting   =    100988.74867233  -100887.78737291
  entropy T*S    EENTRO =         0.00773208
  eigenvalues    EBANDS =       -34.93711993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80657186 eV

  energy without entropy =      -13.81430395  energy(sigma->0) =      -13.80914922
  exchange ACFDT corr.  =         0.00050881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7208: real time      0.7265
    SETDIJ:  cpu time      1.2351: real time      1.2406
    TRIAL :  cpu time    181.2752: real time    182.7931
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.4064: real time    184.9372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234171E-04  (-0.6567295E-05)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0014660 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.69489571
  -exchange      EXHF   =        33.17420297
  -V(xc)+E(xc)   XCENC  =       -83.58174227
  PAW double counting   =    101008.83908070  -100907.87778293
  entropy T*S    EENTRO =         0.00773624
  eigenvalues    EBANDS =       -34.97201422
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658420 eV

  energy without entropy =      -13.81432044  energy(sigma->0) =      -13.80916295
  exchange ACFDT corr.  =         0.00050799  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7207: real time      0.7266
    SETDIJ:  cpu time      1.2370: real time      1.2424
    TRIAL :  cpu time    181.0806: real time    182.6019
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    179.8689: real time    181.3499
    CHARGE:  cpu time      0.1715: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    363.0815: real time    366.0967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4928224E-05  (-0.4767530E-05)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.0014596 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.71745093
  -Hartree energ DENC   =      -681.69567968
  -exchange      EXHF   =        33.17426052
  -V(xc)+E(xc)   XCENC  =       -83.58174552
  PAW double counting   =    101026.11911149  -100925.15783459
  entropy T*S    EENTRO =         0.00774314
  eigenvalues    EBANDS =       -34.97121239
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658913 eV

  energy without entropy =      -13.81433228  energy(sigma->0) =      -13.80917018
  exchange ACFDT corr.  =         0.00051017  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9791


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8190       2 -69.8282       3 -69.7625       4 -69.9005       5 -69.8632
 
 
 
 E-fermi :   3.1527     XC(G=0):  -5.1329     alpha+bet : -8.9779

 Fermi energy:         3.1526957844

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8399      1.00000
      2      -9.9704      1.00000
      3      -8.5840      1.00000
      4      -6.7567      1.00000
      5      -4.3974      1.00000
      6      -1.5962      1.00000
      7       1.4834      1.00000
      8       4.5603     -0.00000
      9       5.4039     -0.00000
     10       7.9170     -0.00000
     11       7.9488     -0.00000
     12      11.8863      0.00000
     13      12.1440      0.00000
     14      16.1106      0.00000
     15      16.1297      0.00000
     16      16.1471      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4689      1.00000
      2      -9.5981      1.00000
      3      -8.2103      1.00000
      4      -6.3791      1.00000
      5      -4.0127      1.00000
      6      -1.2199      1.00000
      7       1.8630      1.00000
      8       4.8843     -0.00000
      9       5.7136     -0.00000
     10       8.2120     -0.00000
     11       8.2409     -0.00000
     12      11.8773      0.00000
     13      12.1656      0.00000
     14      12.2656      0.00000
     15      12.9022      0.00000
     16      13.7668      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4689      1.00000
      2      -9.5981      1.00000
      3      -8.2103      1.00000
      4      -6.3791      1.00000
      5      -4.0127      1.00000
      6      -1.2199      1.00000
      7       1.8630      1.00000
      8       4.8843     -0.00000
      9       5.7136     -0.00000
     10       8.2120     -0.00000
     11       8.2409     -0.00000
     12      11.8773      0.00000
     13      12.1656      0.00000
     14      12.2656      0.00000
     15      12.9022      0.00000
     16      13.7932      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4689      1.00000
      2      -9.5981      1.00000
      3      -8.2103      1.00000
      4      -6.3791      1.00000
      5      -4.0127      1.00000
      6      -1.2199      1.00000
      7       1.8630      1.00000
      8       4.8843     -0.00000
      9       5.7136     -0.00000
     10       8.2120     -0.00000
     11       8.2409     -0.00000
     12      11.8773      0.00000
     13      12.1656      0.00000
     14      12.2656      0.00000
     15      12.9022      0.00000
     16      13.7334      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3555      1.00000
      2      -8.4808      1.00000
      3      -7.0888      1.00000
      4      -5.2464      1.00000
      5      -2.8620      1.00000
      6      -0.0967      1.00000
      7       2.9557      1.02262
      8       5.7374     -0.00000
      9       6.5923     -0.00000
     10       7.3358     -0.00000
     11       7.9448     -0.00000
     12       9.0638      0.00000
     13       9.1989      0.00000
     14       9.4134      0.00000
     15      10.7241      0.00000
     16      12.1939      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3555      1.00000
      2      -8.4808      1.00000
      3      -7.0888      1.00000
      4      -5.2464      1.00000
      5      -2.8620      1.00000
      6      -0.0967      1.00000
      7       2.9557      1.02262
      8       5.7374     -0.00000
      9       6.5923     -0.00000
     10       7.3358     -0.00000
     11       7.9448     -0.00000
     12       9.0638      0.00000
     13       9.1989      0.00000
     14       9.4134      0.00000
     15      10.7241      0.00000
     16      12.1294      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3555      1.00000
      2      -8.4808      1.00000
      3      -7.0888      1.00000
      4      -5.2464      1.00000
      5      -2.8620      1.00000
      6      -0.0967      1.00000
      7       2.9557      1.02262
      8       5.7374     -0.00000
      9       6.5923     -0.00000
     10       7.3358     -0.00000
     11       7.9448     -0.00000
     12       9.0638      0.00000
     13       9.1989      0.00000
     14       9.4134      0.00000
     15      10.7241      0.00000
     16      12.1271      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4966      1.00000
      2      -6.6147      1.00000
      3      -5.2179      1.00000
      4      -3.3645      1.00000
      5      -0.9862      1.00000
      6       1.5897      1.00000
      7       2.6002      1.00035
      8       3.5467     -0.00855
      9       4.8075     -0.00000
     10       5.0473     -0.00000
     11       6.5236     -0.00000
     12       7.5957     -0.00000
     13       8.2064     -0.00000
     14       8.6587      0.00000
     15      10.5013      0.00000
     16      10.7984      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4966      1.00000
      2      -6.6147      1.00000
      3      -5.2179      1.00000
      4      -3.3645      1.00000
      5      -0.9862      1.00000
      6       1.5897      1.00000
      7       2.6002      1.00035
      8       3.5467     -0.00855
      9       4.8075     -0.00000
     10       5.0473     -0.00000
     11       6.5236     -0.00000
     12       7.5957     -0.00000
     13       8.2064     -0.00000
     14       8.6587      0.00000
     15      10.5007      0.00000
     16      10.7941      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4966      1.00000
      2      -6.6147      1.00000
      3      -5.2179      1.00000
      4      -3.3645      1.00000
      5      -0.9862      1.00000
      6       1.5897      1.00000
      7       2.6002      1.00035
      8       3.5467     -0.00855
      9       4.8075     -0.00000
     10       5.0473     -0.00000
     11       6.5236     -0.00000
     12       7.5957     -0.00000
     13       8.2064     -0.00000
     14       8.6587      0.00000
     15      10.5029      0.00000
     16      10.8109      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8843      1.00000
      2      -3.9960      1.00000
      3      -2.6151      1.00000
      4      -1.5389      1.00000
      5      -0.9535      1.00000
      6      -0.5569      1.00000
      7       0.7981      1.00000
      8       1.9547      1.00000
      9       2.8000      1.01620
     10       4.3959     -0.00000
     11       5.0452     -0.00000
     12       7.1755     -0.00000
     13       7.4717     -0.00000
     14       9.6320      0.00000
     15      10.0130      0.00000
     16      10.3414      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8843      1.00000
      2      -3.9960      1.00000
      3      -2.6151      1.00000
      4      -1.5389      1.00000
      5      -0.9535      1.00000
      6      -0.5569      1.00000
      7       0.7981      1.00000
      8       1.9547      1.00000
      9       2.8000      1.01620
     10       4.3959     -0.00000
     11       5.0452     -0.00000
     12       7.1755     -0.00000
     13       7.4717     -0.00000
     14       9.6319      0.00000
     15      10.0131      0.00000
     16      10.3413      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8843      1.00000
      2      -3.9960      1.00000
      3      -2.6151      1.00000
      4      -1.5389      1.00000
      5      -0.9535      1.00000
      6      -0.5569      1.00000
      7       0.7981      1.00000
      8       1.9547      1.00000
      9       2.8000      1.01620
     10       4.3959     -0.00000
     11       5.0452     -0.00000
     12       7.1755     -0.00000
     13       7.4717     -0.00000
     14       9.6319      0.00000
     15      10.0124      0.00000
     16      10.3418      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7267      1.00000
      2      -8.8534      1.00000
      3      -7.4627      1.00000
      4      -5.6239      1.00000
      5      -3.2448      1.00000
      6      -0.4691      1.00000
      7       2.6042      1.00038
      8       5.5063     -0.00000
      9       6.3250     -0.00000
     10       8.6778      0.00000
     11       8.7262      0.00000
     12       9.9275      0.00000
     13       9.9965      0.00000
     14      10.4313      0.00000
     15      10.5873      0.00000
     16      11.4285      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7267      1.00000
      2      -8.8534      1.00000
      3      -7.4627      1.00000
      4      -5.6239      1.00000
      5      -3.2448      1.00000
      6      -0.4691      1.00000
      7       2.6042      1.00038
      8       5.5063     -0.00000
      9       6.3250     -0.00000
     10       8.6778      0.00000
     11       8.7262      0.00000
     12       9.9275      0.00000
     13       9.9965      0.00000
     14      10.4313      0.00000
     15      10.5873      0.00000
     16      11.4281      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7267      1.00000
      2      -8.8534      1.00000
      3      -7.4627      1.00000
      4      -5.6239      1.00000
      5      -3.2448      1.00000
      6      -0.4691      1.00000
      7       2.6042      1.00038
      8       5.5063     -0.00000
      9       6.3250     -0.00000
     10       8.6778      0.00000
     11       8.7262      0.00000
     12       9.9275      0.00000
     13       9.9965      0.00000
     14      10.4313      0.00000
     15      10.5873      0.00000
     16      11.5375      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.1516      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.0245      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16       9.9808      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.0780      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.0181      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.0195      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7654      0.00000
     16       9.4096      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7656      0.00000
     16       9.4108      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7653      0.00000
     16       9.4142      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7652      0.00000
     16       9.4175      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7666      0.00000
     16       9.4121      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7653      0.00000
     16       9.4182      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0290      1.00000
      2      -3.0065      1.00000
      3      -2.1420      1.00000
      4      -2.1288      1.00000
      5      -0.9996      1.00000
      6      -0.6090      1.00000
      7       0.9174      1.00000
      8       1.6522      1.00000
      9       3.5620     -0.00674
     10       3.6982     -0.00037
     11       5.7787     -0.00000
     12       6.2184     -0.00000
     13       6.8351     -0.00000
     14       7.6612     -0.00000
     15       8.7524      0.00000
     16       8.8899      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0290      1.00000
      2      -3.0065      1.00000
      3      -2.1420      1.00000
      4      -2.1288      1.00000
      5      -0.9996      1.00000
      6      -0.6090      1.00000
      7       0.9174      1.00000
      8       1.6522      1.00000
      9       3.5620     -0.00674
     10       3.6982     -0.00037
     11       5.7787     -0.00000
     12       6.2184     -0.00000
     13       6.8351     -0.00000
     14       7.6612     -0.00000
     15       8.7524      0.00000
     16       8.8899      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0290      1.00000
      2      -3.0065      1.00000
      3      -2.1420      1.00000
      4      -2.1288      1.00000
      5      -0.9996      1.00000
      6      -0.6090      1.00000
      7       0.9174      1.00000
      8       1.6522      1.00000
      9       3.5620     -0.00674
     10       3.6982     -0.00037
     11       5.7787     -0.00000
     12       6.2184     -0.00000
     13       6.8351     -0.00000
     14       7.6612     -0.00000
     15       8.7525      0.00000
     16       8.8918      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3792      1.00000
      2      -5.4917      1.00000
      3      -4.0957      1.00000
      4      -2.2412      1.00000
      5       0.0981      1.00000
      6       2.5356      1.00006
      7       3.4955     -0.01744
      8       3.7969     -0.00002
      9       4.5461     -0.00000
     10       4.6073     -0.00000
     11       5.5835     -0.00000
     12       5.9209     -0.00000
     13       6.3659     -0.00000
     14       7.3439     -0.00000
     15       8.0042     -0.00000
     16       8.7265      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3792      1.00000
      2      -5.4917      1.00000
      3      -4.0957      1.00000
      4      -2.2412      1.00000
      5       0.0981      1.00000
      6       2.5356      1.00006
      7       3.4955     -0.01744
      8       3.7969     -0.00002
      9       4.5461     -0.00000
     10       4.6073     -0.00000
     11       5.5835     -0.00000
     12       5.9209     -0.00000
     13       6.3659     -0.00000
     14       7.3439     -0.00000
     15       8.0042     -0.00000
     16       9.0358      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3792      1.00000
      2      -5.4917      1.00000
      3      -4.0957      1.00000
      4      -2.2412      1.00000
      5       0.0981      1.00000
      6       2.5356      1.00006
      7       3.4955     -0.01744
      8       3.7969     -0.00002
      9       4.5461     -0.00000
     10       4.6073     -0.00000
     11       5.5835     -0.00000
     12       5.9209     -0.00000
     13       6.3659     -0.00000
     14       7.3439     -0.00000
     15       8.0042     -0.00000
     16       8.9413      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5321      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2568     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5320      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2729     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5320      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2541     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5321      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98810
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2532     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5320      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2542     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5320      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2534     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8316      1.00000
      2      -0.8104      1.00000
      3      -0.7620      1.00000
      4       0.0464      1.00000
      5       0.0712      1.00000
      6       0.1034      1.00000
      7       1.1005      1.00000
      8       1.1393      1.00000
      9       1.8150      1.00000
     10       2.6980      1.00305
     11       4.0938     -0.00000
     12       4.1169     -0.00000
     13       5.9144     -0.00000
     14       5.9750     -0.00000
     15       5.9768     -0.00000
     16       8.0310     -0.00000
 Fermi energy:         3.1526957844

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8399      1.00000
      2      -9.9704      1.00000
      3      -8.5840      1.00000
      4      -6.7567      1.00000
      5      -4.3974      1.00000
      6      -1.5962      1.00000
      7       1.4834      1.00000
      8       4.5603     -0.00000
      9       5.4039     -0.00000
     10       7.9170     -0.00000
     11       7.9488     -0.00000
     12      11.8863      0.00000
     13      12.1440      0.00000
     14      16.1041      0.00000
     15      16.1211      0.00000
     16      16.3739      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4689      1.00000
      2      -9.5981      1.00000
      3      -8.2103      1.00000
      4      -6.3791      1.00000
      5      -4.0127      1.00000
      6      -1.2199      1.00000
      7       1.8630      1.00000
      8       4.8843     -0.00000
      9       5.7136     -0.00000
     10       8.2120     -0.00000
     11       8.2409     -0.00000
     12      11.8773      0.00000
     13      12.1656      0.00000
     14      12.2656      0.00000
     15      12.9022      0.00000
     16      13.7334      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4689      1.00000
      2      -9.5981      1.00000
      3      -8.2103      1.00000
      4      -6.3791      1.00000
      5      -4.0127      1.00000
      6      -1.2199      1.00000
      7       1.8630      1.00000
      8       4.8843     -0.00000
      9       5.7136     -0.00000
     10       8.2120     -0.00000
     11       8.2409     -0.00000
     12      11.8773      0.00000
     13      12.1656      0.00000
     14      12.2656      0.00000
     15      12.9022      0.00000
     16      13.7382      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4689      1.00000
      2      -9.5981      1.00000
      3      -8.2103      1.00000
      4      -6.3791      1.00000
      5      -4.0127      1.00000
      6      -1.2199      1.00000
      7       1.8630      1.00000
      8       4.8843     -0.00000
      9       5.7136     -0.00000
     10       8.2120     -0.00000
     11       8.2409     -0.00000
     12      11.8773      0.00000
     13      12.1656      0.00000
     14      12.2656      0.00000
     15      12.9022      0.00000
     16      13.7383      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3555      1.00000
      2      -8.4808      1.00000
      3      -7.0888      1.00000
      4      -5.2464      1.00000
      5      -2.8620      1.00000
      6      -0.0967      1.00000
      7       2.9557      1.02263
      8       5.7374     -0.00000
      9       6.5923     -0.00000
     10       7.3358     -0.00000
     11       7.9448     -0.00000
     12       9.0638      0.00000
     13       9.1989      0.00000
     14       9.4134      0.00000
     15      10.7241      0.00000
     16      12.1338      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3555      1.00000
      2      -8.4808      1.00000
      3      -7.0888      1.00000
      4      -5.2464      1.00000
      5      -2.8620      1.00000
      6      -0.0967      1.00000
      7       2.9557      1.02262
      8       5.7374     -0.00000
      9       6.5923     -0.00000
     10       7.3358     -0.00000
     11       7.9448     -0.00000
     12       9.0638      0.00000
     13       9.1989      0.00000
     14       9.4134      0.00000
     15      10.7241      0.00000
     16      12.1344      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3555      1.00000
      2      -8.4808      1.00000
      3      -7.0888      1.00000
      4      -5.2464      1.00000
      5      -2.8620      1.00000
      6      -0.0967      1.00000
      7       2.9557      1.02263
      8       5.7374     -0.00000
      9       6.5923     -0.00000
     10       7.3358     -0.00000
     11       7.9448     -0.00000
     12       9.0638      0.00000
     13       9.1989      0.00000
     14       9.4134      0.00000
     15      10.7241      0.00000
     16      12.1785      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4966      1.00000
      2      -6.6147      1.00000
      3      -5.2179      1.00000
      4      -3.3645      1.00000
      5      -0.9862      1.00000
      6       1.5897      1.00000
      7       2.6002      1.00035
      8       3.5467     -0.00855
      9       4.8075     -0.00000
     10       5.0473     -0.00000
     11       6.5237     -0.00000
     12       7.5957     -0.00000
     13       8.2064     -0.00000
     14       8.6587      0.00000
     15      10.5033      0.00000
     16      10.8074      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4966      1.00000
      2      -6.6147      1.00000
      3      -5.2179      1.00000
      4      -3.3645      1.00000
      5      -0.9862      1.00000
      6       1.5897      1.00000
      7       2.6002      1.00035
      8       3.5467     -0.00855
      9       4.8075     -0.00000
     10       5.0473     -0.00000
     11       6.5236     -0.00000
     12       7.5957     -0.00000
     13       8.2064     -0.00000
     14       8.6587      0.00000
     15      10.5014      0.00000
     16      10.7987      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4966      1.00000
      2      -6.6147      1.00000
      3      -5.2179      1.00000
      4      -3.3645      1.00000
      5      -0.9862      1.00000
      6       1.5897      1.00000
      7       2.6002      1.00035
      8       3.5467     -0.00855
      9       4.8075     -0.00000
     10       5.0473     -0.00000
     11       6.5237     -0.00000
     12       7.5957     -0.00000
     13       8.2064     -0.00000
     14       8.6587      0.00000
     15      10.5016      0.00000
     16      10.8034      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8843      1.00000
      2      -3.9960      1.00000
      3      -2.6151      1.00000
      4      -1.5389      1.00000
      5      -0.9535      1.00000
      6      -0.5569      1.00000
      7       0.7981      1.00000
      8       1.9547      1.00000
      9       2.8000      1.01620
     10       4.3959     -0.00000
     11       5.0452     -0.00000
     12       7.1755     -0.00000
     13       7.4717     -0.00000
     14       9.6319      0.00000
     15      10.0150      0.00000
     16      10.3418      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8843      1.00000
      2      -3.9960      1.00000
      3      -2.6151      1.00000
      4      -1.5389      1.00000
      5      -0.9535      1.00000
      6      -0.5569      1.00000
      7       0.7981      1.00000
      8       1.9547      1.00000
      9       2.8000      1.01620
     10       4.3959     -0.00000
     11       5.0452     -0.00000
     12       7.1755     -0.00000
     13       7.4717     -0.00000
     14       9.6319      0.00000
     15      10.0134      0.00000
     16      10.3413      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8843      1.00000
      2      -3.9960      1.00000
      3      -2.6151      1.00000
      4      -1.5389      1.00000
      5      -0.9535      1.00000
      6      -0.5569      1.00000
      7       0.7981      1.00000
      8       1.9547      1.00000
      9       2.8000      1.01620
     10       4.3959     -0.00000
     11       5.0452     -0.00000
     12       7.1755     -0.00000
     13       7.4717     -0.00000
     14       9.6319      0.00000
     15      10.0141      0.00000
     16      10.3414      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7267      1.00000
      2      -8.8534      1.00000
      3      -7.4627      1.00000
      4      -5.6239      1.00000
      5      -3.2448      1.00000
      6      -0.4691      1.00000
      7       2.6042      1.00038
      8       5.5063     -0.00000
      9       6.3250     -0.00000
     10       8.6778      0.00000
     11       8.7262      0.00000
     12       9.9275      0.00000
     13       9.9965      0.00000
     14      10.4313      0.00000
     15      10.5873      0.00000
     16      11.4385      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7267      1.00000
      2      -8.8534      1.00000
      3      -7.4627      1.00000
      4      -5.6239      1.00000
      5      -3.2448      1.00000
      6      -0.4691      1.00000
      7       2.6042      1.00038
      8       5.5063     -0.00000
      9       6.3250     -0.00000
     10       8.6778      0.00000
     11       8.7262      0.00000
     12       9.9275      0.00000
     13       9.9965      0.00000
     14      10.4313      0.00000
     15      10.5873      0.00000
     16      11.4323      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7267      1.00000
      2      -8.8534      1.00000
      3      -7.4627      1.00000
      4      -5.6239      1.00000
      5      -3.2448      1.00000
      6      -0.4691      1.00000
      7       2.6042      1.00038
      8       5.5063     -0.00000
      9       6.3250     -0.00000
     10       8.6778      0.00000
     11       8.7262      0.00000
     12       9.9275      0.00000
     13       9.9965      0.00000
     14      10.4313      0.00000
     15      10.5873      0.00000
     16      11.4273      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.1537      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.0750      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0576      0.00000
     16      10.1027      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0576      0.00000
     16      10.0337      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.1491      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2409      1.00000
      2      -7.3617      1.00000
      3      -5.9663      1.00000
      4      -4.1148      1.00000
      5      -1.7248      1.00000
      6       0.9983      1.00000
      7       3.8678     -0.00000
      8       5.1324     -0.00000
      9       6.0035     -0.00000
     10       6.8459     -0.00000
     11       7.2123     -0.00000
     12       7.6077     -0.00000
     13       8.2529     -0.00000
     14       8.6209      0.00000
     15       9.0575      0.00000
     16      10.1399      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2739      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91330
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7653      0.00000
     16       9.4102      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2739      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7664      0.00000
     16       9.4081      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7653      0.00000
     16       9.4105      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91330
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7654      0.00000
     16       9.4088      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2738      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91331
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7656      0.00000
     16       9.4155      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0055      1.00000
      2      -5.1178      1.00000
      3      -3.7233      1.00000
      4      -1.8796      1.00000
      5       0.2739      1.00000
      6       0.7522      1.00000
      7       1.7390      1.00000
      8       3.0345      0.91332
      9       3.4845     -0.02002
     10       4.8264     -0.00000
     11       6.0566     -0.00000
     12       6.8112     -0.00000
     13       7.2883     -0.00000
     14       8.1592     -0.00000
     15       8.7655      0.00000
     16       9.4142      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0290      1.00000
      2      -3.0065      1.00000
      3      -2.1420      1.00000
      4      -2.1288      1.00000
      5      -0.9996      1.00000
      6      -0.6090      1.00000
      7       0.9174      1.00000
      8       1.6522      1.00000
      9       3.5620     -0.00673
     10       3.6983     -0.00037
     11       5.7787     -0.00000
     12       6.2184     -0.00000
     13       6.8351     -0.00000
     14       7.6612     -0.00000
     15       8.7529      0.00000
     16       8.8931      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0290      1.00000
      2      -3.0065      1.00000
      3      -2.1420      1.00000
      4      -2.1288      1.00000
      5      -0.9996      1.00000
      6      -0.6090      1.00000
      7       0.9174      1.00000
      8       1.6522      1.00000
      9       3.5620     -0.00674
     10       3.6983     -0.00037
     11       5.7787     -0.00000
     12       6.2184     -0.00000
     13       6.8351     -0.00000
     14       7.6612     -0.00000
     15       8.7526      0.00000
     16       8.8900      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0290      1.00000
      2      -3.0065      1.00000
      3      -2.1420      1.00000
      4      -2.1288      1.00000
      5      -0.9996      1.00000
      6      -0.6090      1.00000
      7       0.9174      1.00000
      8       1.6522      1.00000
      9       3.5620     -0.00674
     10       3.6983     -0.00037
     11       5.7787     -0.00000
     12       6.2184     -0.00000
     13       6.8351     -0.00000
     14       7.6612     -0.00000
     15       8.7585      0.00000
     16       8.8939      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3792      1.00000
      2      -5.4917      1.00000
      3      -4.0957      1.00000
      4      -2.2412      1.00000
      5       0.0981      1.00000
      6       2.5356      1.00006
      7       3.4955     -0.01744
      8       3.7969     -0.00002
      9       4.5461     -0.00000
     10       4.6073     -0.00000
     11       5.5835     -0.00000
     12       5.9209     -0.00000
     13       6.3659     -0.00000
     14       7.3439     -0.00000
     15       8.0042     -0.00000
     16       8.7295      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3792      1.00000
      2      -5.4917      1.00000
      3      -4.0957      1.00000
      4      -2.2412      1.00000
      5       0.0981      1.00000
      6       2.5356      1.00006
      7       3.4955     -0.01744
      8       3.7969     -0.00002
      9       4.5461     -0.00000
     10       4.6073     -0.00000
     11       5.5835     -0.00000
     12       5.9209     -0.00000
     13       6.3659     -0.00000
     14       7.3439     -0.00000
     15       8.0042     -0.00000
     16       8.7742      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3792      1.00000
      2      -5.4917      1.00000
      3      -4.0957      1.00000
      4      -2.2412      1.00000
      5       0.0981      1.00000
      6       2.5356      1.00006
      7       3.4955     -0.01744
      8       3.7969     -0.00002
      9       4.5461     -0.00000
     10       4.6073     -0.00000
     11       5.5835     -0.00000
     12       5.9209     -0.00000
     13       6.3659     -0.00000
     14       7.3439     -0.00000
     15       8.0042     -0.00000
     16       8.7282      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5320      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98808
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.3241     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5320      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2531     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5321      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2534     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5320      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98808
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2542     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5321      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98809
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2545     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7655      1.00000
      2      -2.8723      1.00000
      3      -1.5044      1.00000
      4      -0.4354      1.00000
      5       0.1383      1.00000
      6       0.5321      1.00000
      7       1.8606      1.00000
      8       2.5829      1.00022
      9       2.9929      0.98810
     10       3.5342     -0.01036
     11       4.1846     -0.00000
     12       5.3207     -0.00000
     13       5.5911     -0.00000
     14       6.3783     -0.00000
     15       7.0865     -0.00000
     16       8.2536     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8316      1.00000
      2      -0.8104      1.00000
      3      -0.7620      1.00000
      4       0.0464      1.00000
      5       0.0712      1.00000
      6       0.1034      1.00000
      7       1.1005      1.00000
      8       1.1393      1.00000
      9       1.8150      1.00000
     10       2.6980      1.00305
     11       4.0938     -0.00000
     12       4.1169     -0.00000
     13       5.9144     -0.00000
     14       5.9750     -0.00000
     15       5.9768     -0.00000
     16       8.0174     -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
  8.064  13.765   0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.491   0.000  -0.004  -0.000  -0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.765  23.491   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.092 -62.006  -0.000  -0.057  -0.000   0.000  -0.027  -0.000
-62.006  33.118   0.000   0.021   0.000  -0.000   0.016   0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.057   0.021  -0.000   1.721  -0.000   0.000  -0.264  -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
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    124.8600: real time    125.7337
    FORNL :  cpu time      0.4299: real time      0.4350
    FORCOR:  cpu time      1.9635: real time      1.9748
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.111E-05 0.736E-05 0.181E+03   0.435E-13 0.276E-13 -.180E+03   -.146E-05 -.988E-05 -.131E+01
   0.988E-06 0.131E-04 0.896E+02   -.308E-14 0.704E-15 -.896E+02   0.535E-07 -.101E-04 0.932E-01
   0.237E-05 0.540E-06 -.191E+01   -.129E-12 -.730E-13 0.172E+01   -.166E-05 -.346E-05 0.222E+00
   -.715E-05 0.108E-04 -.909E+02   0.115E-12 0.691E-13 0.909E+02   0.803E-05 -.118E-04 0.528E-01
   0.359E-05 0.248E-04 -.178E+03   -.359E-13 -.213E-13 0.177E+03   -.517E-05 -.253E-04 0.918E+00
 -----------------------------------------------------------------------------------------------
   -.447E-07 0.591E-04 0.258E-01   -.971E-14 0.313E-14 -.568E-13   -.196E-06 -.606E-04 -.260E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000002     -0.137732
      0.00000      0.00000      2.33311         0.000000      0.000004      0.097418
      1.42873      0.82488      4.66452         0.000000     -0.000002      0.028194
      2.85746      1.64976      7.03486         0.000001      0.000000      0.013457
      0.00000      0.00000      9.44201        -0.000002      0.000001     -0.001336
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000004     -0.000991


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80658913 eV

  energy  without entropy=      -13.81433228  energy(sigma->0) =      -13.80917018
 
 d Force = 0.4572462E-03[ 0.260E-03, 0.655E-03]  d Energy = 0.5156438E-03-0.584E-04
 d Force = 0.4269947E+01[ 0.426E+01, 0.428E+01]  d Ewald  = 0.4269947E+01-0.310E-06


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


    POTLOK:  cpu time      1.9650: real time      1.9765


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.472E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.6619
 eigenvalue spectrum of G is 13.6619


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


    WAVPRE:  cpu time      0.0061: real time      0.0553
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0493: real time      0.0496
    POTLOK:  cpu time      1.9658: real time      1.9772
    EDDIAG:  cpu time    179.8387: real time    181.2860
    CHARGE:  cpu time      0.1724: real time      0.1739
 writing wavefunctions
     LOOP+:  cpu time   2874.1436: real time   2899.5448


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


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time    181.0210: real time    182.5409
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1714: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time    183.1583: real time    184.6914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1373946E-02  (-0.1075492E-02)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0014422 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -682.91148657
  -exchange      EXHF   =        33.17934051
  -V(xc)+E(xc)   XCENC  =       -83.58005456
  PAW double counting   =    101039.73598147  -100938.77518828
  entropy T*S    EENTRO =         0.00787245
  eigenvalues    EBANDS =       -35.44755437
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80521026 eV

  energy without entropy =      -13.81308271  energy(sigma->0) =      -13.80783441
  exchange ACFDT corr.  =         0.00053452  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7280
    SETDIJ:  cpu time      1.2366: real time      1.2418
    TRIAL :  cpu time    180.4404: real time    181.9573
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.5747: real time    184.1044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053964E-03  (-0.1127789E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0014332 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.30178499
  -exchange      EXHF   =        33.18119773
  -V(xc)+E(xc)   XCENC  =       -83.57937702
  PAW double counting   =    101050.47609251  -100949.51536099
  entropy T*S    EENTRO =         0.00787336
  eigenvalues    EBANDS =       -35.06009438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80551565 eV

  energy without entropy =      -13.81338901  energy(sigma->0) =      -13.80814011
  exchange ACFDT corr.  =         0.00056778  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7269
    SETDIJ:  cpu time      1.2352: real time      1.2408
    TRIAL :  cpu time    181.1649: real time    182.6820
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.2968: real time    184.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4177004E-03  (-0.4669821E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0014217 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.50565021
  -exchange      EXHF   =        33.18283514
  -V(xc)+E(xc)   XCENC  =       -83.57881705
  PAW double counting   =    101061.92791454  -100960.96721030
  entropy T*S    EENTRO =         0.00783531
  eigenvalues    EBANDS =       -34.85881788
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80593335 eV

  energy without entropy =      -13.81376866  energy(sigma->0) =      -13.80854512
  exchange ACFDT corr.  =         0.00056327  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2384: real time      1.2436
    TRIAL :  cpu time    180.9530: real time    182.4726
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.0885: real time    184.6207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2783137E-03  (-0.1170736E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014116 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.43199288
  -exchange      EXHF   =        33.18319399
  -V(xc)+E(xc)   XCENC  =       -83.57867392
  PAW double counting   =    101068.13336402  -100967.17260432
  entropy T*S    EENTRO =         0.00780017
  eigenvalues    EBANDS =       -34.93327290
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80621167 eV

  energy without entropy =      -13.81401184  energy(sigma->0) =      -13.80881172
  exchange ACFDT corr.  =         0.00054268  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2440: real time      1.2490
    TRIAL :  cpu time    180.7056: real time    182.2111
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.8470: real time    184.3647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8433188E-04  (-0.1211618E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0014039 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.33408275
  -exchange      EXHF   =        33.18313990
  -V(xc)+E(xc)   XCENC  =       -83.57869108
  PAW double counting   =    101074.16709610  -100973.20628853
  entropy T*S    EENTRO =         0.00779369
  eigenvalues    EBANDS =       -35.03120884
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80629600 eV

  energy without entropy =      -13.81408969  energy(sigma->0) =      -13.80889389
  exchange ACFDT corr.  =         0.00052339  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7267
    SETDIJ:  cpu time      1.2344: real time      1.2395
    TRIAL :  cpu time    180.9070: real time    182.4266
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.0376: real time    184.5696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5140415E-04  (-0.1013395E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0013974 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.34328315
  -exchange      EXHF   =        33.18314506
  -V(xc)+E(xc)   XCENC  =       -83.57869597
  PAW double counting   =    101082.18522151  -100981.22441061
  entropy T*S    EENTRO =         0.00780426
  eigenvalues    EBANDS =       -35.02205697
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80634740 eV

  energy without entropy =      -13.81415167  energy(sigma->0) =      -13.80894882
  exchange ACFDT corr.  =         0.00051994  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7273
    SETDIJ:  cpu time      1.2371: real time      1.2424
    TRIAL :  cpu time    181.4329: real time    182.9580
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.5666: real time    185.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4566158E-04  (-0.3632605E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0013920 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.38792548
  -exchange      EXHF   =        33.18307297
  -V(xc)+E(xc)   XCENC  =       -83.57871359
  PAW double counting   =    101089.56726693  -100988.60644963
  entropy T*S    EENTRO =         0.00780420
  eigenvalues    EBANDS =       -34.97738757
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80639306 eV

  energy without entropy =      -13.81419727  energy(sigma->0) =      -13.80899447
  exchange ACFDT corr.  =         0.00052380  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7269
    SETDIJ:  cpu time      1.2373: real time      1.2430
    TRIAL :  cpu time    180.7090: real time    182.2323
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    182.8428: real time    184.3789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2471563E-04  (-0.1573627E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0013873 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.38847673
  -exchange      EXHF   =        33.18295094
  -V(xc)+E(xc)   XCENC  =       -83.57875735
  PAW double counting   =    101095.02098958  -100994.06012490
  entropy T*S    EENTRO =         0.00779717
  eigenvalues    EBANDS =       -34.97674256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80641778 eV

  energy without entropy =      -13.81421495  energy(sigma->0) =      -13.80901684
  exchange ACFDT corr.  =         0.00052381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7267
    SETDIJ:  cpu time      1.2393: real time      1.2445
    TRIAL :  cpu time    181.1315: real time    182.6559
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.2675: real time    184.8042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244820E-04  (-0.1452018E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0013831 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.35532219
  -exchange      EXHF   =        33.18280453
  -V(xc)+E(xc)   XCENC  =       -83.57880877
  PAW double counting   =    101098.96815962  -100998.00727085
  entropy T*S    EENTRO =         0.00779338
  eigenvalues    EBANDS =       -35.00972879
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80643023 eV

  energy without entropy =      -13.81422361  energy(sigma->0) =      -13.80902802
  exchange ACFDT corr.  =         0.00052041  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7209: real time      0.7269
    SETDIJ:  cpu time      1.2465: real time      1.2517
    TRIAL :  cpu time    180.8044: real time    182.3289
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    182.9465: real time    184.4837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8242627E-05  (-0.1082014E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0013795 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.33835918
  -exchange      EXHF   =        33.18275196
  -V(xc)+E(xc)   XCENC  =       -83.57882564
  PAW double counting   =    101102.93373409  -101001.97284617
  entropy T*S    EENTRO =         0.00779369
  eigenvalues    EBANDS =       -35.02662596
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80643847 eV

  energy without entropy =      -13.81423216  energy(sigma->0) =      -13.80903637
  exchange ACFDT corr.  =         0.00051839  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7204: real time      0.7267
    SETDIJ:  cpu time      1.2439: real time      1.2491
    TRIAL :  cpu time    180.8267: real time    182.3395
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    180.2324: real time    181.7235
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    363.1984: real time    366.2152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6817805E-05  (-0.5043818E-05)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0013762 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.40455480
  -Hartree energ DENC   =      -683.34997611
  -exchange      EXHF   =        33.18289569
  -V(xc)+E(xc)   XCENC  =       -83.57880297
  PAW double counting   =    101107.67518530  -101006.71430964
  entropy T*S    EENTRO =         0.00779539
  eigenvalues    EBANDS =       -35.01509851
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80644529 eV

  energy without entropy =      -13.81424068  energy(sigma->0) =      -13.80904375
  exchange ACFDT corr.  =         0.00051877  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8606


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8200       2 -69.8300       3 -69.7611       4 -69.8982       5 -69.8647
 
 
 
 E-fermi :   3.1499     XC(G=0):  -5.1316     alpha+bet : -8.9779

 Fermi energy:         3.1498514057

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8464      1.00000
      2      -9.9758      1.00000
      3      -8.5874      1.00000
      4      -6.7578      1.00000
      5      -4.3932      1.00000
      6      -1.5956      1.00000
      7       1.4902      1.00000
      8       4.5660     -0.00000
      9       5.4068     -0.00000
     10       7.9182     -0.00000
     11       7.9532     -0.00000
     12      11.8878      0.00000
     13      12.1473      0.00000
     14      16.1039      0.00000
     15      16.1196      0.00000
     16      16.1300      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4755      1.00000
      2      -9.6036      1.00000
      3      -8.2137      1.00000
      4      -6.3803      1.00000
      5      -4.0085      1.00000
      6      -1.2193      1.00000
      7       1.8697      1.00000
      8       4.8900     -0.00000
      9       5.7165     -0.00000
     10       8.2134     -0.00000
     11       8.2450     -0.00000
     12      11.8731      0.00000
     13      12.1641      0.00000
     14      12.2670      0.00000
     15      12.9007      0.00000
     16      13.7599      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4755      1.00000
      2      -9.6036      1.00000
      3      -8.2137      1.00000
      4      -6.3803      1.00000
      5      -4.0085      1.00000
      6      -1.2193      1.00000
      7       1.8697      1.00000
      8       4.8900     -0.00000
      9       5.7165     -0.00000
     10       8.2134     -0.00000
     11       8.2450     -0.00000
     12      11.8731      0.00000
     13      12.1641      0.00000
     14      12.2670      0.00000
     15      12.9006      0.00000
     16      13.7857      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4755      1.00000
      2      -9.6036      1.00000
      3      -8.2137      1.00000
      4      -6.3803      1.00000
      5      -4.0085      1.00000
      6      -1.2193      1.00000
      7       1.8697      1.00000
      8       4.8900     -0.00000
      9       5.7165     -0.00000
     10       8.2134     -0.00000
     11       8.2450     -0.00000
     12      11.8731      0.00000
     13      12.1641      0.00000
     14      12.2670      0.00000
     15      12.9006      0.00000
     16      13.7301      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3621      1.00000
      2      -8.4863      1.00000
      3      -7.0922      1.00000
      4      -5.2476      1.00000
      5      -2.8578      1.00000
      6      -0.0961      1.00000
      7       2.9620      1.01763
      8       5.7416     -0.00000
      9       6.5946     -0.00000
     10       7.3317     -0.00000
     11       7.9403     -0.00000
     12       9.0646      0.00000
     13       9.1970      0.00000
     14       9.4160      0.00000
     15      10.7229      0.00000
     16      12.1788      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3621      1.00000
      2      -8.4863      1.00000
      3      -7.0922      1.00000
      4      -5.2476      1.00000
      5      -2.8578      1.00000
      6      -0.0961      1.00000
      7       2.9620      1.01763
      8       5.7416     -0.00000
      9       6.5946     -0.00000
     10       7.3317     -0.00000
     11       7.9403     -0.00000
     12       9.0646      0.00000
     13       9.1970      0.00000
     14       9.4160      0.00000
     15      10.7229      0.00000
     16      12.1221      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3621      1.00000
      2      -8.4863      1.00000
      3      -7.0922      1.00000
      4      -5.2476      1.00000
      5      -2.8578      1.00000
      6      -0.0961      1.00000
      7       2.9620      1.01763
      8       5.7416     -0.00000
      9       6.5946     -0.00000
     10       7.3317     -0.00000
     11       7.9403     -0.00000
     12       9.0646      0.00000
     13       9.1970      0.00000
     14       9.4160      0.00000
     15      10.7229      0.00000
     16      12.1206      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5033      1.00000
      2      -6.6203      1.00000
      3      -5.2215      1.00000
      4      -3.3659      1.00000
      5      -0.9823      1.00000
      6       1.5889      1.00000
      7       2.5949      1.00031
      8       3.5420     -0.00900
      9       4.8055     -0.00000
     10       5.0520     -0.00000
     11       6.5223     -0.00000
     12       7.6008     -0.00000
     13       8.2093     -0.00000
     14       8.6623      0.00000
     15      10.5030      0.00000
     16      10.8001      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5033      1.00000
      2      -6.6203      1.00000
      3      -5.2215      1.00000
      4      -3.3659      1.00000
      5      -0.9823      1.00000
      6       1.5889      1.00000
      7       2.5949      1.00031
      8       3.5420     -0.00900
      9       4.8055     -0.00000
     10       5.0520     -0.00000
     11       6.5223     -0.00000
     12       7.6008     -0.00000
     13       8.2093     -0.00000
     14       8.6623      0.00000
     15      10.5026      0.00000
     16      10.7968      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5033      1.00000
      2      -6.6203      1.00000
      3      -5.2215      1.00000
      4      -3.3659      1.00000
      5      -0.9823      1.00000
      6       1.5889      1.00000
      7       2.5949      1.00031
      8       3.5420     -0.00900
      9       4.8055     -0.00000
     10       5.0520     -0.00000
     11       6.5223     -0.00000
     12       7.6008     -0.00000
     13       8.2093     -0.00000
     14       8.6623      0.00000
     15      10.5042      0.00000
     16      10.8109      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -4.0018      1.00000
      3      -2.6189      1.00000
      4      -1.5456      1.00000
      5      -0.9572      1.00000
      6      -0.5609      1.00000
      7       0.7955      1.00000
      8       1.9578      1.00000
      9       2.7991      1.01635
     10       4.3965     -0.00000
     11       5.0491     -0.00000
     12       7.1804     -0.00000
     13       7.4736     -0.00000
     14       9.6372      0.00000
     15      10.0150      0.00000
     16      10.3441      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -4.0018      1.00000
      3      -2.6189      1.00000
      4      -1.5456      1.00000
      5      -0.9572      1.00000
      6      -0.5609      1.00000
      7       0.7955      1.00000
      8       1.9578      1.00000
      9       2.7991      1.01635
     10       4.3965     -0.00000
     11       5.0491     -0.00000
     12       7.1804     -0.00000
     13       7.4736     -0.00000
     14       9.6372      0.00000
     15      10.0151      0.00000
     16      10.3441      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -4.0018      1.00000
      3      -2.6189      1.00000
      4      -1.5456      1.00000
      5      -0.9572      1.00000
      6      -0.5609      1.00000
      7       0.7955      1.00000
      8       1.9578      1.00000
      9       2.7991      1.01635
     10       4.3965     -0.00000
     11       5.0491     -0.00000
     12       7.1804     -0.00000
     13       7.4736     -0.00000
     14       9.6372      0.00000
     15      10.0145      0.00000
     16      10.3442      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7334      1.00000
      2      -8.8588      1.00000
      3      -7.4662      1.00000
      4      -5.6251      1.00000
      5      -3.2406      1.00000
      6      -0.4685      1.00000
      7       2.6108      1.00046
      8       5.5117     -0.00000
      9       6.3278     -0.00000
     10       8.6802      0.00000
     11       8.7262      0.00000
     12       9.9229      0.00000
     13       9.9929      0.00000
     14      10.4256      0.00000
     15      10.5825      0.00000
     16      11.4245      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7334      1.00000
      2      -8.8588      1.00000
      3      -7.4662      1.00000
      4      -5.6251      1.00000
      5      -3.2406      1.00000
      6      -0.4685      1.00000
      7       2.6108      1.00046
      8       5.5117     -0.00000
      9       6.3278     -0.00000
     10       8.6802      0.00000
     11       8.7262      0.00000
     12       9.9229      0.00000
     13       9.9929      0.00000
     14      10.4256      0.00000
     15      10.5825      0.00000
     16      11.4241      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7334      1.00000
      2      -8.8588      1.00000
      3      -7.4662      1.00000
      4      -5.6251      1.00000
      5      -3.2406      1.00000
      6      -0.4685      1.00000
      7       2.6108      1.00046
      8       5.5117     -0.00000
      9       6.3278     -0.00000
     10       8.6802      0.00000
     11       8.7262      0.00000
     12       9.9229      0.00000
     13       9.9929      0.00000
     14      10.4256      0.00000
     15      10.5825      0.00000
     16      11.5057      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.1525      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.0162      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16       9.9807      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.0679      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.0112      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6100     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.0115      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7685      0.00000
     16       9.4110      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7686      0.00000
     16       9.4128      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7686      0.00000
     16       9.4157      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7685      0.00000
     16       9.4190      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7696      0.00000
     16       9.4139      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7685      0.00000
     16       9.4191      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0357      1.00000
      2      -3.0134      1.00000
      3      -2.1476      1.00000
      4      -2.1349      1.00000
      5      -1.0037      1.00000
      6      -0.6126      1.00000
      7       0.9158      1.00000
      8       1.6513      1.00000
      9       3.5653     -0.00618
     10       3.7026     -0.00033
     11       5.7771     -0.00000
     12       6.2192     -0.00000
     13       6.8307     -0.00000
     14       7.6573     -0.00000
     15       8.7594      0.00000
     16       8.8874      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0357      1.00000
      2      -3.0134      1.00000
      3      -2.1476      1.00000
      4      -2.1349      1.00000
      5      -1.0037      1.00000
      6      -0.6126      1.00000
      7       0.9158      1.00000
      8       1.6513      1.00000
      9       3.5653     -0.00618
     10       3.7026     -0.00033
     11       5.7771     -0.00000
     12       6.2192     -0.00000
     13       6.8307     -0.00000
     14       7.6573     -0.00000
     15       8.7594      0.00000
     16       8.8873      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0357      1.00000
      2      -3.0134      1.00000
      3      -2.1476      1.00000
      4      -2.1349      1.00000
      5      -1.0037      1.00000
      6      -0.6126      1.00000
      7       0.9158      1.00000
      8       1.6513      1.00000
      9       3.5653     -0.00618
     10       3.7026     -0.00033
     11       5.7771     -0.00000
     12       6.2192     -0.00000
     13       6.8307     -0.00000
     14       7.6573     -0.00000
     15       8.7595      0.00000
     16       8.8891      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3860      1.00000
      2      -5.4974      1.00000
      3      -4.0993      1.00000
      4      -2.2426      1.00000
      5       0.1018      1.00000
      6       2.5339      1.00006
      7       3.4894     -0.01855
      8       3.7916     -0.00003
      9       4.5414     -0.00000
     10       4.6024     -0.00000
     11       5.5795     -0.00000
     12       5.9196     -0.00000
     13       6.3704     -0.00000
     14       7.3427     -0.00000
     15       8.0036     -0.00000
     16       8.7315      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3860      1.00000
      2      -5.4974      1.00000
      3      -4.0993      1.00000
      4      -2.2426      1.00000
      5       0.1018      1.00000
      6       2.5339      1.00006
      7       3.4894     -0.01855
      8       3.7916     -0.00003
      9       4.5414     -0.00000
     10       4.6024     -0.00000
     11       5.5795     -0.00000
     12       5.9196     -0.00000
     13       6.3704     -0.00000
     14       7.3427     -0.00000
     15       8.0036     -0.00000
     16       8.9931      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3860      1.00000
      2      -5.4974      1.00000
      3      -4.0993      1.00000
      4      -2.2426      1.00000
      5       0.1018      1.00000
      6       2.5339      1.00006
      7       3.4894     -0.01855
      8       3.7916     -0.00003
      9       4.5414     -0.00000
     10       4.6024     -0.00000
     11       5.5795     -0.00000
     12       5.9196     -0.00000
     13       6.3704     -0.00000
     14       7.3427     -0.00000
     15       8.0036     -0.00000
     16       8.8507      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2601     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2711     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2585     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2581     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2589     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2582     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8383      1.00000
      2      -0.8175      1.00000
      3      -0.7688      1.00000
      4       0.0401      1.00000
      5       0.0664      1.00000
      6       0.0965      1.00000
      7       1.0977      1.00000
      8       1.1333      1.00000
      9       1.8122      1.00000
     10       2.6962      1.00308
     11       4.0932     -0.00000
     12       4.1165     -0.00000
     13       5.9194     -0.00000
     14       5.9773     -0.00000
     15       5.9822     -0.00000
     16       8.0307     -0.00000
 Fermi energy:         3.1498514057

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8464      1.00000
      2      -9.9758      1.00000
      3      -8.5874      1.00000
      4      -6.7578      1.00000
      5      -4.3932      1.00000
      6      -1.5956      1.00000
      7       1.4902      1.00000
      8       4.5660     -0.00000
      9       5.4068     -0.00000
     10       7.9182     -0.00000
     11       7.9532     -0.00000
     12      11.8878      0.00000
     13      12.1473      0.00000
     14      16.0983      0.00000
     15      16.1120      0.00000
     16      16.3114      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4755      1.00000
      2      -9.6036      1.00000
      3      -8.2137      1.00000
      4      -6.3803      1.00000
      5      -4.0085      1.00000
      6      -1.2193      1.00000
      7       1.8697      1.00000
      8       4.8900     -0.00000
      9       5.7165     -0.00000
     10       8.2134     -0.00000
     11       8.2450     -0.00000
     12      11.8731      0.00000
     13      12.1641      0.00000
     14      12.2670      0.00000
     15      12.9006      0.00000
     16      13.7300      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4755      1.00000
      2      -9.6036      1.00000
      3      -8.2137      1.00000
      4      -6.3803      1.00000
      5      -4.0085      1.00000
      6      -1.2193      1.00000
      7       1.8697      1.00000
      8       4.8900     -0.00000
      9       5.7165     -0.00000
     10       8.2134     -0.00000
     11       8.2450     -0.00000
     12      11.8731      0.00000
     13      12.1641      0.00000
     14      12.2670      0.00000
     15      12.9006      0.00000
     16      13.7343      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4755      1.00000
      2      -9.6036      1.00000
      3      -8.2137      1.00000
      4      -6.3803      1.00000
      5      -4.0085      1.00000
      6      -1.2193      1.00000
      7       1.8697      1.00000
      8       4.8900     -0.00000
      9       5.7165     -0.00000
     10       8.2134     -0.00000
     11       8.2450     -0.00000
     12      11.8731      0.00000
     13      12.1641      0.00000
     14      12.2670      0.00000
     15      12.9007      0.00000
     16      13.7344      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3621      1.00000
      2      -8.4863      1.00000
      3      -7.0922      1.00000
      4      -5.2476      1.00000
      5      -2.8578      1.00000
      6      -0.0961      1.00000
      7       2.9620      1.01763
      8       5.7416     -0.00000
      9       6.5946     -0.00000
     10       7.3317     -0.00000
     11       7.9403     -0.00000
     12       9.0646      0.00000
     13       9.1970      0.00000
     14       9.4160      0.00000
     15      10.7229      0.00000
     16      12.1249      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3621      1.00000
      2      -8.4863      1.00000
      3      -7.0922      1.00000
      4      -5.2476      1.00000
      5      -2.8578      1.00000
      6      -0.0961      1.00000
      7       2.9620      1.01763
      8       5.7416     -0.00000
      9       6.5946     -0.00000
     10       7.3317     -0.00000
     11       7.9403     -0.00000
     12       9.0646      0.00000
     13       9.1970      0.00000
     14       9.4160      0.00000
     15      10.7229      0.00000
     16      12.1252      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3621      1.00000
      2      -8.4863      1.00000
      3      -7.0922      1.00000
      4      -5.2476      1.00000
      5      -2.8578      1.00000
      6      -0.0961      1.00000
      7       2.9620      1.01763
      8       5.7416     -0.00000
      9       6.5946     -0.00000
     10       7.3317     -0.00000
     11       7.9403     -0.00000
     12       9.0646      0.00000
     13       9.1970      0.00000
     14       9.4160      0.00000
     15      10.7229      0.00000
     16      12.1639      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5033      1.00000
      2      -6.6203      1.00000
      3      -5.2215      1.00000
      4      -3.3659      1.00000
      5      -0.9823      1.00000
      6       1.5889      1.00000
      7       2.5949      1.00031
      8       3.5420     -0.00900
      9       4.8055     -0.00000
     10       5.0520     -0.00000
     11       6.5223     -0.00000
     12       7.6008     -0.00000
     13       8.2093     -0.00000
     14       8.6623      0.00000
     15      10.5045      0.00000
     16      10.8082      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5033      1.00000
      2      -6.6203      1.00000
      3      -5.2215      1.00000
      4      -3.3659      1.00000
      5      -0.9823      1.00000
      6       1.5889      1.00000
      7       2.5949      1.00031
      8       3.5420     -0.00900
      9       4.8055     -0.00000
     10       5.0520     -0.00000
     11       6.5223     -0.00000
     12       7.6008     -0.00000
     13       8.2093     -0.00000
     14       8.6623      0.00000
     15      10.5030      0.00000
     16      10.8009      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5033      1.00000
      2      -6.6203      1.00000
      3      -5.2215      1.00000
      4      -3.3659      1.00000
      5      -0.9823      1.00000
      6       1.5889      1.00000
      7       2.5949      1.00031
      8       3.5420     -0.00900
      9       4.8055     -0.00000
     10       5.0520     -0.00000
     11       6.5223     -0.00000
     12       7.6008     -0.00000
     13       8.2093     -0.00000
     14       8.6623      0.00000
     15      10.5033      0.00000
     16      10.8043      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -4.0018      1.00000
      3      -2.6189      1.00000
      4      -1.5456      1.00000
      5      -0.9572      1.00000
      6      -0.5609      1.00000
      7       0.7955      1.00000
      8       1.9578      1.00000
      9       2.7991      1.01635
     10       4.3965     -0.00000
     11       5.0491     -0.00000
     12       7.1804     -0.00000
     13       7.4736     -0.00000
     14       9.6372      0.00000
     15      10.0166      0.00000
     16      10.3442      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -4.0018      1.00000
      3      -2.6189      1.00000
      4      -1.5456      1.00000
      5      -0.9572      1.00000
      6      -0.5609      1.00000
      7       0.7955      1.00000
      8       1.9578      1.00000
      9       2.7991      1.01635
     10       4.3965     -0.00000
     11       5.0491     -0.00000
     12       7.1804     -0.00000
     13       7.4736     -0.00000
     14       9.6372      0.00000
     15      10.0153      0.00000
     16      10.3441      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -4.0018      1.00000
      3      -2.6189      1.00000
      4      -1.5456      1.00000
      5      -0.9572      1.00000
      6      -0.5609      1.00000
      7       0.7955      1.00000
      8       1.9578      1.00000
      9       2.7991      1.01635
     10       4.3965     -0.00000
     11       5.0491     -0.00000
     12       7.1804     -0.00000
     13       7.4736     -0.00000
     14       9.6372      0.00000
     15      10.0158      0.00000
     16      10.3441      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7334      1.00000
      2      -8.8588      1.00000
      3      -7.4662      1.00000
      4      -5.6251      1.00000
      5      -3.2406      1.00000
      6      -0.4685      1.00000
      7       2.6108      1.00046
      8       5.5117     -0.00000
      9       6.3278     -0.00000
     10       8.6802      0.00000
     11       8.7262      0.00000
     12       9.9229      0.00000
     13       9.9929      0.00000
     14      10.4256      0.00000
     15      10.5825      0.00000
     16      11.4315      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7334      1.00000
      2      -8.8588      1.00000
      3      -7.4662      1.00000
      4      -5.6251      1.00000
      5      -3.2406      1.00000
      6      -0.4685      1.00000
      7       2.6108      1.00046
      8       5.5117     -0.00000
      9       6.3278     -0.00000
     10       8.6802      0.00000
     11       8.7262      0.00000
     12       9.9229      0.00000
     13       9.9929      0.00000
     14      10.4256      0.00000
     15      10.5825      0.00000
     16      11.4272      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7334      1.00000
      2      -8.8588      1.00000
      3      -7.4662      1.00000
      4      -5.6251      1.00000
      5      -3.2406      1.00000
      6      -0.4685      1.00000
      7       2.6108      1.00046
      8       5.5117     -0.00000
      9       6.3278     -0.00000
     10       8.6802      0.00000
     11       8.7262      0.00000
     12       9.9229      0.00000
     13       9.9929      0.00000
     14      10.4256      0.00000
     15      10.5825      0.00000
     16      11.4237      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.1545      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6100     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.0663      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.0971      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.0242      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.1499      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2476      1.00000
      2      -7.3672      1.00000
      3      -5.9698      1.00000
      4      -4.1161      1.00000
      5      -1.7206      1.00000
      6       0.9988      1.00000
      7       3.8716     -0.00000
      8       5.1284     -0.00000
      9       5.9989     -0.00000
     10       6.8487     -0.00000
     11       7.2096     -0.00000
     12       7.6101     -0.00000
     13       8.2489     -0.00000
     14       8.6171      0.00000
     15       9.0546      0.00000
     16      10.1397      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91463
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7685      0.00000
     16       9.4125      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91463
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7694      0.00000
     16       9.4100      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7685      0.00000
     16       9.4128      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91462
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7685      0.00000
     16       9.4112      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91463
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7686      0.00000
     16       9.4172      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1234      1.00000
      3      -3.7270      1.00000
      4      -1.8812      1.00000
      5       0.2745      1.00000
      6       0.7471      1.00000
      7       1.7350      1.00000
      8       3.0320      0.91463
      9       3.4840     -0.01979
     10       4.8249     -0.00000
     11       6.0597     -0.00000
     12       6.8123     -0.00000
     13       7.2862     -0.00000
     14       8.1567     -0.00000
     15       8.7685      0.00000
     16       9.4160      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0357      1.00000
      2      -3.0134      1.00000
      3      -2.1476      1.00000
      4      -2.1349      1.00000
      5      -1.0037      1.00000
      6      -0.6126      1.00000
      7       0.9158      1.00000
      8       1.6513      1.00000
      9       3.5653     -0.00618
     10       3.7026     -0.00033
     11       5.7771     -0.00000
     12       6.2192     -0.00000
     13       6.8307     -0.00000
     14       7.6573     -0.00000
     15       8.7596      0.00000
     16       8.8902      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0357      1.00000
      2      -3.0134      1.00000
      3      -2.1476      1.00000
      4      -2.1349      1.00000
      5      -1.0037      1.00000
      6      -0.6126      1.00000
      7       0.9158      1.00000
      8       1.6513      1.00000
      9       3.5653     -0.00618
     10       3.7026     -0.00033
     11       5.7771     -0.00000
     12       6.2192     -0.00000
     13       6.8307     -0.00000
     14       7.6573     -0.00000
     15       8.7595      0.00000
     16       8.8875      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0357      1.00000
      2      -3.0134      1.00000
      3      -2.1476      1.00000
      4      -2.1349      1.00000
      5      -1.0037      1.00000
      6      -0.6126      1.00000
      7       0.9158      1.00000
      8       1.6513      1.00000
      9       3.5653     -0.00618
     10       3.7026     -0.00033
     11       5.7771     -0.00000
     12       6.2192     -0.00000
     13       6.8307     -0.00000
     14       7.6573     -0.00000
     15       8.7622      0.00000
     16       8.8908      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3860      1.00000
      2      -5.4974      1.00000
      3      -4.0993      1.00000
      4      -2.2426      1.00000
      5       0.1018      1.00000
      6       2.5339      1.00006
      7       3.4894     -0.01855
      8       3.7916     -0.00003
      9       4.5414     -0.00000
     10       4.6024     -0.00000
     11       5.5795     -0.00000
     12       5.9196     -0.00000
     13       6.3704     -0.00000
     14       7.3427     -0.00000
     15       8.0036     -0.00000
     16       8.7332      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3860      1.00000
      2      -5.4974      1.00000
      3      -4.0993      1.00000
      4      -2.2426      1.00000
      5       0.1018      1.00000
      6       2.5339      1.00006
      7       3.4894     -0.01855
      8       3.7916     -0.00003
      9       4.5414     -0.00000
     10       4.6024     -0.00000
     11       5.5795     -0.00000
     12       5.9196     -0.00000
     13       6.3704     -0.00000
     14       7.3428     -0.00000
     15       8.0036     -0.00000
     16       8.7485      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3860      1.00000
      2      -5.4974      1.00000
      3      -4.0993      1.00000
      4      -2.2426      1.00000
      5       0.1018      1.00000
      6       2.5339      1.00006
      7       3.4894     -0.01855
      8       3.7916     -0.00003
      9       4.5413     -0.00000
     10       4.6024     -0.00000
     11       5.5795     -0.00000
     12       5.9196     -0.00000
     13       6.3704     -0.00000
     14       7.3427     -0.00000
     15       8.0036     -0.00000
     16       8.7324      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.3087     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2580     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2583     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2590     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2591     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7723      1.00000
      2      -2.8781      1.00000
      3      -1.5082      1.00000
      4      -0.4421      1.00000
      5       0.1345      1.00000
      6       0.5279      1.00000
      7       1.8581      1.00000
      8       2.5798      1.00021
      9       2.9899      0.98976
     10       3.5305     -0.01068
     11       4.1835     -0.00000
     12       5.3189     -0.00000
     13       5.5914     -0.00000
     14       6.3816     -0.00000
     15       7.0858     -0.00000
     16       8.2583     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8383      1.00000
      2      -0.8175      1.00000
      3      -0.7688      1.00000
      4       0.0401      1.00000
      5       0.0664      1.00000
      6       0.0965      1.00000
      7       1.0977      1.00000
      8       1.1333      1.00000
      9       1.8122      1.00000
     10       2.6962      1.00308
     11       4.0932     -0.00000
     12       4.1165     -0.00000
     13       5.9194     -0.00000
     14       5.9773     -0.00000
     15       5.9822     -0.00000
     16       8.0177     -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
  8.064  13.765   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.765  23.491   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.491  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.088 -62.003  -0.000  -0.056  -0.000   0.000  -0.027   0.000
-62.003  33.117   0.000   0.021   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.056   0.021   0.000   1.722  -0.000  -0.000  -0.264   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
 -0.027   0.016  -0.000  -0.264   0.000   0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    125.1583: real time    126.0417
    FORNL :  cpu time      0.4310: real time      0.4360
    FORCOR:  cpu time      1.9682: real time      1.9794
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.306E-05 -.298E-05 0.181E+03   0.431E-13 0.273E-13 -.180E+03   0.316E-05 0.428E-05 -.131E+01
   -.261E-05 -.188E-05 0.898E+02   0.336E-14 0.571E-14 -.898E+02   0.371E-05 -.148E-05 0.868E-01
   -.172E-05 0.532E-05 -.181E+01   -.136E-12 -.805E-13 0.163E+01   0.244E-05 -.538E-05 0.214E+00
   -.152E-05 -.778E-05 -.910E+02   0.119E-12 0.773E-13 0.910E+02   0.105E-05 0.743E-05 0.683E-01
   0.415E-05 -.358E-05 -.178E+03   -.394E-13 -.267E-13 0.177E+03   -.429E-05 0.320E-05 0.951E+00
 -----------------------------------------------------------------------------------------------
   -.494E-05 -.113E-04 0.243E-02   -.971E-14 0.313E-14 0.000E+00   0.608E-05 0.806E-05 0.599E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000002     -0.140713
      0.00000      0.00000      2.33311         0.000000     -0.000003      0.089234
      1.42873      0.82488      4.66381         0.000000      0.000001      0.020357
      2.85746      1.64976      7.03048        -0.000000      0.000000      0.017521
      0.00000      0.00000      9.43474         0.000000      0.000000      0.013602
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000003      0.009903


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80644529 eV

  energy  without entropy=      -13.81424068  energy(sigma->0) =      -13.80904375
 
 d Force =-0.1296346E-03[-0.190E-03,-0.693E-04]  d Energy =-0.1438417E-03 0.142E-04
 d Force =-0.1687104E+01[-0.169E+01,-0.169E+01]  d Ewald  =-0.1687104E+01 0.308E-07


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


    POTLOK:  cpu time      1.9692: real time      1.9806


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.437E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.3139
 eigenvalue spectrum of G is  8.3139


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


    WAVPRE:  cpu time      1.2126: real time      1.2759
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0498: real time      0.0500
    POTLOK:  cpu time      1.9705: real time      1.9820
    EDDIAG:  cpu time    179.9911: real time    181.4825
    CHARGE:  cpu time      0.1719: real time      0.1733
 writing wavefunctions
     LOOP+:  cpu time   2507.2700: real time   2528.7531


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


    POTLOK:  cpu time      0.7317: real time      0.7376
    SETDIJ:  cpu time      1.2461: real time      1.2516
    TRIAL :  cpu time    180.8521: real time    182.3862
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.0097: real time    184.5580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1318775E-03  (-0.1349825E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0013918 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.62123673
  -Hartree energ DENC   =      -682.72416531
  -exchange      EXHF   =        33.18037823
  -V(xc)+E(xc)   XCENC  =       -83.57959238
  PAW double counting   =    101093.44176891  -100992.48063207
  entropy T*S    EENTRO =         0.00771465
  eigenvalues    EBANDS =       -34.85440741
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80630659 eV

  energy without entropy =      -13.81402124  energy(sigma->0) =      -13.80887814
  exchange ACFDT corr.  =         0.00049080  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7270
    SETDIJ:  cpu time      1.2458: real time      1.2513
    TRIAL :  cpu time    181.2211: real time    182.7333
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.3634: real time    184.8885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8735886E-04  (-0.1347155E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0013914 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.62123673
  -Hartree energ DENC   =      -682.61581769
  -exchange      EXHF   =        33.17966361
  -V(xc)+E(xc)   XCENC  =       -83.57983489
  PAW double counting   =    101093.17700444  -100992.21586772
  entropy T*S    EENTRO =         0.00771579
  eigenvalues    EBANDS =       -34.96187733
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80639395 eV

  energy without entropy =      -13.81410975  energy(sigma->0) =      -13.80896588
  exchange ACFDT corr.  =         0.00048659  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7207: real time      0.7264
    SETDIJ:  cpu time      1.2445: real time      1.2498
    TRIAL :  cpu time    181.0971: real time    182.6162
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1732: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    183.2382: real time    184.7697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8281860E-04  (-0.6889473E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0013922 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.62123673
  -Hartree energ DENC   =      -682.55535408
  -exchange      EXHF   =        33.17908457
  -V(xc)+E(xc)   XCENC  =       -83.58003891
  PAW double counting   =    101095.19080495  -100994.22966422
  entropy T*S    EENTRO =         0.00773036
  eigenvalues    EBANDS =       -35.02164586
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80647677 eV

  energy without entropy =      -13.81420713  energy(sigma->0) =      -13.80905356
  exchange ACFDT corr.  =         0.00048816  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2435: real time      1.2487
    TRIAL :  cpu time    180.7048: real time    182.2148
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    182.8455: real time    184.3681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4595947E-04  (-0.2421608E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0013936 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.62123673
  -Hartree energ DENC   =      -682.56847155
  -exchange      EXHF   =        33.17885003
  -V(xc)+E(xc)   XCENC  =       -83.58011730
  PAW double counting   =    101098.55517793  -100997.59407834
  entropy T*S    EENTRO =         0.00774176
  eigenvalues    EBANDS =       -35.00823483
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80652273 eV

  energy without entropy =      -13.81426449  energy(sigma->0) =      -13.80910332
  exchange ACFDT corr.  =         0.00049559  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7272
    SETDIJ:  cpu time      1.2445: real time      1.2497
    TRIAL :  cpu time    180.6664: real time    182.1789
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.8070: real time    184.3319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1632696E-04  (-0.1122159E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0013942 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.62123673
  -Hartree energ DENC   =      -682.59577320
  -exchange      EXHF   =        33.17887578
  -V(xc)+E(xc)   XCENC  =       -83.58011074
  PAW double counting   =    101102.39439125  -101001.43331930
  entropy T*S    EENTRO =         0.00774448
  eigenvalues    EBANDS =       -34.98096558
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80653906 eV

  energy without entropy =      -13.81428354  energy(sigma->0) =      -13.80912055
  exchange ACFDT corr.  =         0.00050173  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7269
    SETDIJ:  cpu time      1.2445: real time      1.2496
    TRIAL :  cpu time    181.4517: real time    182.9640
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    180.5121: real time    181.9984
    CHARGE:  cpu time      0.1717: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    364.1041: real time    367.1153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5805618E-05  (-0.6567024E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0013939 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.62123673
  -Hartree energ DENC   =      -682.59973660
  -exchange      EXHF   =        33.17900055
  -V(xc)+E(xc)   XCENC  =       -83.58008608
  PAW double counting   =    101106.24040542  -101005.27936247
  entropy T*S    EENTRO =         0.00774445
  eigenvalues    EBANDS =       -34.97708540
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80654486 eV

  energy without entropy =      -13.81428932  energy(sigma->0) =      -13.80912635
  exchange ACFDT corr.  =         0.00050362  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0719


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8194       2 -69.8255       3 -69.7570       4 -69.8979       5 -69.8676
 
 
 
 E-fermi :   3.1513     XC(G=0):  -5.1322     alpha+bet : -8.9779

 Fermi energy:         3.1512589171

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8401      1.00000
      2      -9.9733      1.00000
      3      -8.5854      1.00000
      4      -6.7562      1.00000
      5      -4.3943      1.00000
      6      -1.5951      1.00000
      7       1.4876      1.00000
      8       4.5636     -0.00000
      9       5.4038     -0.00000
     10       7.9168     -0.00000
     11       7.9508     -0.00000
     12      11.8868      0.00000
     13      12.1454      0.00000
     14      16.1098      0.00000
     15      16.1241      0.00000
     16      16.1322      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4691      1.00000
      2      -9.6011      1.00000
      3      -8.2117      1.00000
      4      -6.3787      1.00000
      5      -4.0095      1.00000
      6      -1.2188      1.00000
      7       1.8671      1.00000
      8       4.8876     -0.00000
      9       5.7135     -0.00000
     10       8.2119     -0.00000
     11       8.2426     -0.00000
     12      11.8775      0.00000
     13      12.1653      0.00000
     14      12.2659      0.00000
     15      12.9016      0.00000
     16      13.7619      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4691      1.00000
      2      -9.6011      1.00000
      3      -8.2117      1.00000
      4      -6.3787      1.00000
      5      -4.0095      1.00000
      6      -1.2188      1.00000
      7       1.8671      1.00000
      8       4.8876     -0.00000
      9       5.7135     -0.00000
     10       8.2119     -0.00000
     11       8.2426     -0.00000
     12      11.8775      0.00000
     13      12.1653      0.00000
     14      12.2659      0.00000
     15      12.9016      0.00000
     16      13.7885      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4691      1.00000
      2      -9.6011      1.00000
      3      -8.2117      1.00000
      4      -6.3787      1.00000
      5      -4.0095      1.00000
      6      -1.2188      1.00000
      7       1.8671      1.00000
      8       4.8876     -0.00000
      9       5.7135     -0.00000
     10       8.2119     -0.00000
     11       8.2426     -0.00000
     12      11.8775      0.00000
     13      12.1653      0.00000
     14      12.2659      0.00000
     15      12.9016      0.00000
     16      13.7321      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3557      1.00000
      2      -8.4838      1.00000
      3      -7.0902      1.00000
      4      -5.2459      1.00000
      5      -2.8588      1.00000
      6      -0.0955      1.00000
      7       2.9596      1.01977
      8       5.7401     -0.00000
      9       6.5922     -0.00000
     10       7.3360     -0.00000
     11       7.9424     -0.00000
     12       9.0642      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7244      0.00000
     16      12.1801      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3557      1.00000
      2      -8.4838      1.00000
      3      -7.0902      1.00000
      4      -5.2459      1.00000
      5      -2.8588      1.00000
      6      -0.0955      1.00000
      7       2.9596      1.01977
      8       5.7401     -0.00000
      9       6.5922     -0.00000
     10       7.3360     -0.00000
     11       7.9424     -0.00000
     12       9.0642      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7244      0.00000
     16      12.1281      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3557      1.00000
      2      -8.4838      1.00000
      3      -7.0902      1.00000
      4      -5.2459      1.00000
      5      -2.8588      1.00000
      6      -0.0955      1.00000
      7       2.9596      1.01977
      8       5.7401     -0.00000
      9       6.5922     -0.00000
     10       7.3360     -0.00000
     11       7.9424     -0.00000
     12       9.0642      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7244      0.00000
     16      12.1268      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4968      1.00000
      2      -6.6177      1.00000
      3      -5.2194      1.00000
      4      -3.3641      1.00000
      5      -0.9832      1.00000
      6       1.5904      1.00000
      7       2.6000      1.00034
      8       3.5442     -0.00884
      9       4.8064     -0.00000
     10       5.0509     -0.00000
     11       6.5240     -0.00000
     12       7.5987     -0.00000
     13       8.2063     -0.00000
     14       8.6615      0.00000
     15      10.5016      0.00000
     16      10.7983      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4968      1.00000
      2      -6.6177      1.00000
      3      -5.2194      1.00000
      4      -3.3641      1.00000
      5      -0.9832      1.00000
      6       1.5904      1.00000
      7       2.6000      1.00034
      8       3.5442     -0.00884
      9       4.8064     -0.00000
     10       5.0509     -0.00000
     11       6.5240     -0.00000
     12       7.5987     -0.00000
     13       8.2063     -0.00000
     14       8.6615      0.00000
     15      10.5013      0.00000
     16      10.7950      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4968      1.00000
      2      -6.6177      1.00000
      3      -5.2194      1.00000
      4      -3.3641      1.00000
      5      -0.9832      1.00000
      6       1.5904      1.00000
      7       2.6000      1.00034
      8       3.5442     -0.00884
      9       4.8064     -0.00000
     10       5.0509     -0.00000
     11       6.5240     -0.00000
     12       7.5987     -0.00000
     13       8.2063     -0.00000
     14       8.6615      0.00000
     15      10.5027      0.00000
     16      10.8084      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8846      1.00000
      2      -3.9992      1.00000
      3      -2.6167      1.00000
      4      -1.5390      1.00000
      5      -0.9545      1.00000
      6      -0.5590      1.00000
      7       0.7970      1.00000
      8       1.9570      1.00000
      9       2.8008      1.01642
     10       4.3970     -0.00000
     11       5.0482     -0.00000
     12       7.1786     -0.00000
     13       7.4734     -0.00000
     14       9.6350      0.00000
     15      10.0148      0.00000
     16      10.3413      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8846      1.00000
      2      -3.9992      1.00000
      3      -2.6167      1.00000
      4      -1.5390      1.00000
      5      -0.9545      1.00000
      6      -0.5590      1.00000
      7       0.7970      1.00000
      8       1.9570      1.00000
      9       2.8008      1.01642
     10       4.3970     -0.00000
     11       5.0482     -0.00000
     12       7.1786     -0.00000
     13       7.4734     -0.00000
     14       9.6350      0.00000
     15      10.0148      0.00000
     16      10.3412      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8846      1.00000
      2      -3.9992      1.00000
      3      -2.6167      1.00000
      4      -1.5390      1.00000
      5      -0.9545      1.00000
      6      -0.5590      1.00000
      7       0.7970      1.00000
      8       1.9570      1.00000
      9       2.8008      1.01642
     10       4.3970     -0.00000
     11       5.0482     -0.00000
     12       7.1786     -0.00000
     13       7.4734     -0.00000
     14       9.6350      0.00000
     15      10.0143      0.00000
     16      10.3417      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.8563      1.00000
      3      -7.4641      1.00000
      4      -5.6234      1.00000
      5      -3.2416      1.00000
      6      -0.4680      1.00000
      7       2.6082      1.00043
      8       5.5095     -0.00000
      9       6.3248     -0.00000
     10       8.6791      0.00000
     11       8.7257      0.00000
     12       9.9283      0.00000
     13       9.9975      0.00000
     14      10.4282      0.00000
     15      10.5845      0.00000
     16      11.4262      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.8563      1.00000
      3      -7.4641      1.00000
      4      -5.6234      1.00000
      5      -3.2416      1.00000
      6      -0.4680      1.00000
      7       2.6082      1.00043
      8       5.5095     -0.00000
      9       6.3248     -0.00000
     10       8.6791      0.00000
     11       8.7257      0.00000
     12       9.9283      0.00000
     13       9.9975      0.00000
     14      10.4282      0.00000
     15      10.5845      0.00000
     16      11.4259      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.8563      1.00000
      3      -7.4641      1.00000
      4      -5.6234      1.00000
      5      -3.2416      1.00000
      6      -0.4680      1.00000
      7       2.6082      1.00043
      8       5.5095     -0.00000
      9       6.3248     -0.00000
     10       8.6791      0.00000
     11       8.7257      0.00000
     12       9.9283      0.00000
     13       9.9975      0.00000
     14      10.4282      0.00000
     15      10.5845      0.00000
     16      11.4981      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.1504      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.0103      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16       9.9789      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.0581      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.0064      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.0054      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1578     -0.00000
     15       8.7678      0.00000
     16       9.4086      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1579     -0.00000
     15       8.7679      0.00000
     16       9.4100      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1578     -0.00000
     15       8.7678      0.00000
     16       9.4125      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1579     -0.00000
     15       8.7678      0.00000
     16       9.4155      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1578     -0.00000
     15       8.7686      0.00000
     16       9.4111      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1579     -0.00000
     15       8.7678      0.00000
     16       9.4158      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0292      1.00000
      2      -3.0068      1.00000
      3      -2.1452      1.00000
      4      -2.1320      1.00000
      5      -1.0012      1.00000
      6      -0.6107      1.00000
      7       0.9174      1.00000
      8       1.6528      1.00000
      9       3.5643     -0.00640
     10       3.7020     -0.00034
     11       5.7792     -0.00000
     12       6.2196     -0.00000
     13       6.8350     -0.00000
     14       7.6589     -0.00000
     15       8.7569      0.00000
     16       8.8885      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0292      1.00000
      2      -3.0068      1.00000
      3      -2.1452      1.00000
      4      -2.1320      1.00000
      5      -1.0012      1.00000
      6      -0.6107      1.00000
      7       0.9174      1.00000
      8       1.6528      1.00000
      9       3.5643     -0.00640
     10       3.7020     -0.00034
     11       5.7792     -0.00000
     12       6.2196     -0.00000
     13       6.8350     -0.00000
     14       7.6589     -0.00000
     15       8.7569      0.00000
     16       8.8885      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0292      1.00000
      2      -3.0068      1.00000
      3      -2.1452      1.00000
      4      -2.1320      1.00000
      5      -1.0012      1.00000
      6      -0.6107      1.00000
      7       0.9174      1.00000
      8       1.6528      1.00000
      9       3.5643     -0.00640
     10       3.7020     -0.00034
     11       5.7792     -0.00000
     12       6.2196     -0.00000
     13       6.8350     -0.00000
     14       7.6589     -0.00000
     15       8.7570      0.00000
     16       8.8899      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3795      1.00000
      2      -5.4948      1.00000
      3      -4.0972      1.00000
      4      -2.2408      1.00000
      5       0.1010      1.00000
      6       2.5361      1.00006
      7       3.4953     -0.01784
      8       3.7966     -0.00003
      9       4.5432     -0.00000
     10       4.6050     -0.00000
     11       5.5819     -0.00000
     12       5.9198     -0.00000
     13       6.3698     -0.00000
     14       7.3440     -0.00000
     15       8.0051     -0.00000
     16       8.7293      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3795      1.00000
      2      -5.4948      1.00000
      3      -4.0972      1.00000
      4      -2.2408      1.00000
      5       0.1010      1.00000
      6       2.5361      1.00006
      7       3.4953     -0.01784
      8       3.7966     -0.00003
      9       4.5432     -0.00000
     10       4.6050     -0.00000
     11       5.5819     -0.00000
     12       5.9198     -0.00000
     13       6.3698     -0.00000
     14       7.3440     -0.00000
     15       8.0051     -0.00000
     16       8.9558      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3795      1.00000
      2      -5.4948      1.00000
      3      -4.0972      1.00000
      4      -2.2408      1.00000
      5       0.1010      1.00000
      6       2.5361      1.00006
      7       3.4953     -0.01784
      8       3.7966     -0.00003
      9       4.5432     -0.00000
     10       4.6050     -0.00000
     11       5.5819     -0.00000
     12       5.9198     -0.00000
     13       6.3698     -0.00000
     14       7.3440     -0.00000
     15       8.0051     -0.00000
     16       8.8185      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2582     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2678     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2567     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2563     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2570     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2564     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8315      1.00000
      2      -0.8109      1.00000
      3      -0.7621      1.00000
      4       0.0436      1.00000
      5       0.0687      1.00000
      6       0.0987      1.00000
      7       1.1011      1.00000
      8       1.1354      1.00000
      9       1.8134      1.00000
     10       2.6976      1.00310
     11       4.0934     -0.00000
     12       4.1189     -0.00000
     13       5.9178     -0.00000
     14       5.9767     -0.00000
     15       5.9812     -0.00000
     16       8.0309     -0.00000
 Fermi energy:         3.1512589171

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8401      1.00000
      2      -9.9733      1.00000
      3      -8.5854      1.00000
      4      -6.7562      1.00000
      5      -4.3943      1.00000
      6      -1.5951      1.00000
      7       1.4876      1.00000
      8       4.5636     -0.00000
      9       5.4038     -0.00000
     10       7.9168     -0.00000
     11       7.9508     -0.00000
     12      11.8868      0.00000
     13      12.1454      0.00000
     14      16.1043      0.00000
     15      16.1175      0.00000
     16      16.2950      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4691      1.00000
      2      -9.6011      1.00000
      3      -8.2117      1.00000
      4      -6.3787      1.00000
      5      -4.0095      1.00000
      6      -1.2188      1.00000
      7       1.8671      1.00000
      8       4.8876     -0.00000
      9       5.7135     -0.00000
     10       8.2119     -0.00000
     11       8.2426     -0.00000
     12      11.8775      0.00000
     13      12.1653      0.00000
     14      12.2659      0.00000
     15      12.9016      0.00000
     16      13.7320      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4691      1.00000
      2      -9.6011      1.00000
      3      -8.2117      1.00000
      4      -6.3787      1.00000
      5      -4.0095      1.00000
      6      -1.2188      1.00000
      7       1.8671      1.00000
      8       4.8876     -0.00000
      9       5.7135     -0.00000
     10       8.2119     -0.00000
     11       8.2426     -0.00000
     12      11.8775      0.00000
     13      12.1653      0.00000
     14      12.2659      0.00000
     15      12.9016      0.00000
     16      13.7362      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4691      1.00000
      2      -9.6011      1.00000
      3      -8.2117      1.00000
      4      -6.3787      1.00000
      5      -4.0095      1.00000
      6      -1.2188      1.00000
      7       1.8671      1.00000
      8       4.8876     -0.00000
      9       5.7135     -0.00000
     10       8.2119     -0.00000
     11       8.2426     -0.00000
     12      11.8775      0.00000
     13      12.1653      0.00000
     14      12.2659      0.00000
     15      12.9016      0.00000
     16      13.7363      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3557      1.00000
      2      -8.4838      1.00000
      3      -7.0902      1.00000
      4      -5.2459      1.00000
      5      -2.8588      1.00000
      6      -0.0955      1.00000
      7       2.9596      1.01977
      8       5.7401     -0.00000
      9       6.5922     -0.00000
     10       7.3360     -0.00000
     11       7.9424     -0.00000
     12       9.0642      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7244      0.00000
     16      12.1304      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3557      1.00000
      2      -8.4838      1.00000
      3      -7.0902      1.00000
      4      -5.2459      1.00000
      5      -2.8588      1.00000
      6      -0.0955      1.00000
      7       2.9596      1.01977
      8       5.7401     -0.00000
      9       6.5922     -0.00000
     10       7.3360     -0.00000
     11       7.9424     -0.00000
     12       9.0642      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7244      0.00000
     16      12.1306      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3557      1.00000
      2      -8.4838      1.00000
      3      -7.0902      1.00000
      4      -5.2459      1.00000
      5      -2.8588      1.00000
      6      -0.0955      1.00000
      7       2.9596      1.01977
      8       5.7401     -0.00000
      9       6.5922     -0.00000
     10       7.3360     -0.00000
     11       7.9424     -0.00000
     12       9.0642      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7244      0.00000
     16      12.1664      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4968      1.00000
      2      -6.6177      1.00000
      3      -5.2194      1.00000
      4      -3.3641      1.00000
      5      -0.9832      1.00000
      6       1.5904      1.00000
      7       2.6000      1.00034
      8       3.5442     -0.00884
      9       4.8064     -0.00000
     10       5.0509     -0.00000
     11       6.5240     -0.00000
     12       7.5987     -0.00000
     13       8.2063     -0.00000
     14       8.6615      0.00000
     15      10.5030      0.00000
     16      10.8058      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4968      1.00000
      2      -6.6177      1.00000
      3      -5.2194      1.00000
      4      -3.3641      1.00000
      5      -0.9832      1.00000
      6       1.5904      1.00000
      7       2.6000      1.00034
      8       3.5442     -0.00884
      9       4.8064     -0.00000
     10       5.0509     -0.00000
     11       6.5240     -0.00000
     12       7.5987     -0.00000
     13       8.2063     -0.00000
     14       8.6615      0.00000
     15      10.5017      0.00000
     16      10.7989      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4968      1.00000
      2      -6.6177      1.00000
      3      -5.2194      1.00000
      4      -3.3641      1.00000
      5      -0.9832      1.00000
      6       1.5904      1.00000
      7       2.6000      1.00034
      8       3.5442     -0.00884
      9       4.8064     -0.00000
     10       5.0509     -0.00000
     11       6.5240     -0.00000
     12       7.5987     -0.00000
     13       8.2063     -0.00000
     14       8.6615      0.00000
     15      10.5019      0.00000
     16      10.8022      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8846      1.00000
      2      -3.9992      1.00000
      3      -2.6167      1.00000
      4      -1.5390      1.00000
      5      -0.9545      1.00000
      6      -0.5590      1.00000
      7       0.7970      1.00000
      8       1.9570      1.00000
      9       2.8008      1.01642
     10       4.3970     -0.00000
     11       5.0482     -0.00000
     12       7.1786     -0.00000
     13       7.4734     -0.00000
     14       9.6350      0.00000
     15      10.0162      0.00000
     16      10.3417      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8846      1.00000
      2      -3.9992      1.00000
      3      -2.6167      1.00000
      4      -1.5390      1.00000
      5      -0.9545      1.00000
      6      -0.5590      1.00000
      7       0.7970      1.00000
      8       1.9570      1.00000
      9       2.8008      1.01642
     10       4.3970     -0.00000
     11       5.0482     -0.00000
     12       7.1786     -0.00000
     13       7.4734     -0.00000
     14       9.6350      0.00000
     15      10.0150      0.00000
     16      10.3412      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8846      1.00000
      2      -3.9992      1.00000
      3      -2.6167      1.00000
      4      -1.5390      1.00000
      5      -0.9545      1.00000
      6      -0.5590      1.00000
      7       0.7970      1.00000
      8       1.9570      1.00000
      9       2.8008      1.01642
     10       4.3970     -0.00000
     11       5.0482     -0.00000
     12       7.1786     -0.00000
     13       7.4734     -0.00000
     14       9.6350      0.00000
     15      10.0155      0.00000
     16      10.3413      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.8563      1.00000
      3      -7.4641      1.00000
      4      -5.6234      1.00000
      5      -3.2416      1.00000
      6      -0.4680      1.00000
      7       2.6082      1.00043
      8       5.5095     -0.00000
      9       6.3248     -0.00000
     10       8.6791      0.00000
     11       8.7257      0.00000
     12       9.9283      0.00000
     13       9.9975      0.00000
     14      10.4282      0.00000
     15      10.5845      0.00000
     16      11.4323      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.8563      1.00000
      3      -7.4641      1.00000
      4      -5.6234      1.00000
      5      -3.2416      1.00000
      6      -0.4680      1.00000
      7       2.6082      1.00043
      8       5.5095     -0.00000
      9       6.3248     -0.00000
     10       8.6791      0.00000
     11       8.7257      0.00000
     12       9.9283      0.00000
     13       9.9975      0.00000
     14      10.4282      0.00000
     15      10.5845      0.00000
     16      11.4285      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.8563      1.00000
      3      -7.4641      1.00000
      4      -5.6234      1.00000
      5      -3.2416      1.00000
      6      -0.4680      1.00000
      7       2.6082      1.00043
      8       5.5095     -0.00000
      9       6.3248     -0.00000
     10       8.6791      0.00000
     11       8.7257      0.00000
     12       9.9283      0.00000
     13       9.9975      0.00000
     14      10.4282      0.00000
     15      10.5845      0.00000
     16      11.4255      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.1523      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.0582      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.0911      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.0179      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.1476      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2411      1.00000
      2      -7.3647      1.00000
      3      -5.9678      1.00000
      4      -4.1144      1.00000
      5      -1.7216      1.00000
      6       0.9994      1.00000
      7       3.8707     -0.00000
      8       5.1327     -0.00000
      9       6.0010     -0.00000
     10       6.8483     -0.00000
     11       7.2114     -0.00000
     12       7.6075     -0.00000
     13       8.2531     -0.00000
     14       8.6193      0.00000
     15       9.0567      0.00000
     16      10.1366      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1579     -0.00000
     15       8.7678      0.00000
     16       9.4095      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1579     -0.00000
     15       8.7685      0.00000
     16       9.4085      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1578     -0.00000
     15       8.7678      0.00000
     16       9.4098      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1579     -0.00000
     15       8.7678      0.00000
     16       9.4086      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1579     -0.00000
     15       8.7679      0.00000
     16       9.4138      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0057      1.00000
      2      -5.1209      1.00000
      3      -3.7248      1.00000
      4      -1.8793      1.00000
      5       0.2760      1.00000
      6       0.7517      1.00000
      7       1.7369      1.00000
      8       3.0333      0.91401
      9       3.4852     -0.01982
     10       4.8268     -0.00000
     11       6.0594     -0.00000
     12       6.8132     -0.00000
     13       7.2887     -0.00000
     14       8.1578     -0.00000
     15       8.7678      0.00000
     16       9.4126      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0292      1.00000
      2      -3.0068      1.00000
      3      -2.1452      1.00000
      4      -2.1320      1.00000
      5      -1.0012      1.00000
      6      -0.6107      1.00000
      7       0.9174      1.00000
      8       1.6528      1.00000
      9       3.5643     -0.00640
     10       3.7020     -0.00034
     11       5.7792     -0.00000
     12       6.2196     -0.00000
     13       6.8350     -0.00000
     14       7.6589     -0.00000
     15       8.7571      0.00000
     16       8.8908      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0292      1.00000
      2      -3.0068      1.00000
      3      -2.1452      1.00000
      4      -2.1320      1.00000
      5      -1.0012      1.00000
      6      -0.6107      1.00000
      7       0.9174      1.00000
      8       1.6528      1.00000
      9       3.5643     -0.00640
     10       3.7020     -0.00034
     11       5.7792     -0.00000
     12       6.2196     -0.00000
     13       6.8350     -0.00000
     14       7.6589     -0.00000
     15       8.7570      0.00000
     16       8.8886      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0292      1.00000
      2      -3.0068      1.00000
      3      -2.1452      1.00000
      4      -2.1320      1.00000
      5      -1.0012      1.00000
      6      -0.6107      1.00000
      7       0.9174      1.00000
      8       1.6528      1.00000
      9       3.5643     -0.00640
     10       3.7020     -0.00034
     11       5.7792     -0.00000
     12       6.2196     -0.00000
     13       6.8350     -0.00000
     14       7.6589     -0.00000
     15       8.7590      0.00000
     16       8.8914      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3795      1.00000
      2      -5.4948      1.00000
      3      -4.0972      1.00000
      4      -2.2408      1.00000
      5       0.1010      1.00000
      6       2.5361      1.00006
      7       3.4953     -0.01784
      8       3.7966     -0.00003
      9       4.5432     -0.00000
     10       4.6050     -0.00000
     11       5.5819     -0.00000
     12       5.9198     -0.00000
     13       6.3698     -0.00000
     14       7.3440     -0.00000
     15       8.0051     -0.00000
     16       8.7304      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3795      1.00000
      2      -5.4948      1.00000
      3      -4.0972      1.00000
      4      -2.2408      1.00000
      5       0.1010      1.00000
      6       2.5361      1.00006
      7       3.4953     -0.01784
      8       3.7966     -0.00003
      9       4.5432     -0.00000
     10       4.6050     -0.00000
     11       5.5819     -0.00000
     12       5.9198     -0.00000
     13       6.3698     -0.00000
     14       7.3440     -0.00000
     15       8.0051     -0.00000
     16       8.7410      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3795      1.00000
      2      -5.4948      1.00000
      3      -4.0972      1.00000
      4      -2.2408      1.00000
      5       0.1010      1.00000
      6       2.5361      1.00006
      7       3.4953     -0.01784
      8       3.7966     -0.00003
      9       4.5432     -0.00000
     10       4.6050     -0.00000
     11       5.5819     -0.00000
     12       5.9198     -0.00000
     13       6.3698     -0.00000
     14       7.3440     -0.00000
     15       8.0051     -0.00000
     16       8.7300      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.3002     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2562     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2564     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2570     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2572     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7657      1.00000
      2      -2.8755      1.00000
      3      -1.5060      1.00000
      4      -0.4356      1.00000
      5       0.1372      1.00000
      6       0.5299      1.00000
      7       1.8597      1.00000
      8       2.5840      1.00022
      9       2.9921      0.98879
     10       3.5330     -0.01050
     11       4.1847     -0.00000
     12       5.3197     -0.00000
     13       5.5921     -0.00000
     14       6.3808     -0.00000
     15       7.0874     -0.00000
     16       8.2565     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8315      1.00000
      2      -0.8109      1.00000
      3      -0.7621      1.00000
      4       0.0436      1.00000
      5       0.0687      1.00000
      6       0.0987      1.00000
      7       1.1011      1.00000
      8       1.1354      1.00000
      9       1.8134      1.00000
     10       2.6976      1.00310
     11       4.0934     -0.00000
     12       4.1189     -0.00000
     13       5.9178     -0.00000
     14       5.9767     -0.00000
     15       5.9812     -0.00000
     16       8.0178     -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
  8.064  13.765   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.765  23.491   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.491  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.085 -62.002  -0.000  -0.057  -0.000   0.000  -0.027   0.000
-62.002  33.116   0.000   0.021   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.057   0.021  -0.000   1.722  -0.000  -0.000  -0.264  -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
 -0.027   0.016   0.000  -0.264  -0.000   0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    124.9784: real time    125.8520
    FORNL :  cpu time      0.4296: real time      0.4346
    FORCOR:  cpu time      1.9661: real time      1.9772
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.707E-06 -.210E-06 0.181E+03   0.437E-13 0.276E-13 -.180E+03   0.143E-05 -.524E-06 -.131E+01
   0.226E-05 0.493E-05 0.897E+02   0.106E-14 0.323E-14 -.897E+02   -.282E-05 -.424E-05 0.943E-01
   0.103E-05 0.830E-05 -.181E+01   -.141E-12 -.829E-13 0.163E+01   0.385E-06 -.916E-05 0.209E+00
   -.608E-05 0.283E-05 -.909E+02   0.125E-12 0.753E-13 0.909E+02   0.687E-05 -.305E-05 0.622E-01
   0.781E-05 0.290E-05 -.178E+03   -.387E-13 -.201E-13 0.177E+03   -.775E-05 -.365E-05 0.941E+00
 -----------------------------------------------------------------------------------------------
   0.405E-05 0.197E-04 0.135E-01   -.971E-14 0.313E-14 -.568E-13   -.188E-05 -.206E-04 -.514E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.141173
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.093946
      1.42873      0.82488      4.66521         0.000001     -0.000000      0.022440
      2.85746      1.64976      7.03292         0.000001      0.000001      0.017515
      0.00000      0.00000      9.43790        -0.000001     -0.000001      0.007272
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000002      0.007958


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80654486 eV

  energy  without entropy=      -13.81428932  energy(sigma->0) =      -13.80912635
 
 d Force = 0.1055595E-03[ 0.970E-04, 0.114E-03]  d Energy = 0.9957416E-04 0.599E-05
 d Force = 0.7833181E+00[ 0.783E+00, 0.784E+00]  d Ewald  = 0.7833181E+00-0.192E-08


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


    POTLOK:  cpu time      1.9653: real time      1.9766


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.416E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.9665
 eigenvalue spectrum of G is  7.9665


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


    WAVPRE:  cpu time      0.0060: real time      0.0587
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0492: real time      0.0494
    POTLOK:  cpu time      1.9687: real time      1.9801
    EDDIAG:  cpu time    180.6474: real time    182.1235
    CHARGE:  cpu time      0.1718: real time      0.1733
 writing wavefunctions
     LOOP+:  cpu time   1592.0758: real time   1606.0117


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


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2461: real time      1.2513
    TRIAL :  cpu time    181.0299: real time    182.5362
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.1805: real time    184.7000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2253579E-03  (-0.1220942E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0013945 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.53052379
  -exchange      EXHF   =        33.17884840
  -V(xc)+E(xc)   XCENC  =       -83.58009878
  PAW double counting   =    101108.42495225  -101007.46388795
  entropy T*S    EENTRO =         0.00772757
  eigenvalues    EBANDS =       -34.91510756
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80631370 eV

  energy without entropy =      -13.81404127  energy(sigma->0) =      -13.80888956
  exchange ACFDT corr.  =         0.00050013  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7208: real time      0.7266
    SETDIJ:  cpu time      1.2465: real time      1.2518
    TRIAL :  cpu time    181.6295: real time    183.1450
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.7722: real time    185.3003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3011046E-03  (-0.1837043E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0013939 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.45396802
  -exchange      EXHF   =        33.17845205
  -V(xc)+E(xc)   XCENC  =       -83.58019965
  PAW double counting   =    101106.86750273  -101005.90639268
  entropy T*S    EENTRO =         0.00771259
  eigenvalues    EBANDS =       -34.99090687
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80601260 eV

  energy without entropy =      -13.81372519  energy(sigma->0) =      -13.80858346
  exchange ACFDT corr.  =         0.00049428  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7268
    SETDIJ:  cpu time      1.2472: real time      1.2525
    TRIAL :  cpu time    181.8426: real time    183.3588
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.9865: real time    185.5152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3230781E-03  (-0.5767502E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013933 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.43317842
  -exchange      EXHF   =        33.17854498
  -V(xc)+E(xc)   XCENC  =       -83.58019643
  PAW double counting   =    101109.47723542  -101008.51611887
  entropy T*S    EENTRO =         0.00772452
  eigenvalues    EBANDS =       -35.01210721
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80633567 eV

  energy without entropy =      -13.81406019  energy(sigma->0) =      -13.80891051
  exchange ACFDT corr.  =         0.00050389  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7208: real time      0.7268
    SETDIJ:  cpu time      1.2451: real time      1.2505
    TRIAL :  cpu time    181.0046: real time    182.5171
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.1463: real time    184.6715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2332204E-03  ( 0.6161168E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013928 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.45870010
  -exchange      EXHF   =        33.17851068
  -V(xc)+E(xc)   XCENC  =       -83.58019028
  PAW double counting   =    101111.71896451  -101010.75785662
  entropy T*S    EENTRO =         0.00773109
  eigenvalues    EBANDS =       -34.98679388
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80656889 eV

  energy without entropy =      -13.81429998  energy(sigma->0) =      -13.80914592
  exchange ACFDT corr.  =         0.00049487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7273
    SETDIJ:  cpu time      1.2440: real time      1.2492
    TRIAL :  cpu time    181.1555: real time    182.6721
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.2953: real time    184.8250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1036766E-04  (-0.1131100E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013922 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.48318252
  -exchange      EXHF   =        33.17855620
  -V(xc)+E(xc)   XCENC  =       -83.58017147
  PAW double counting   =    101114.51432871  -101013.55324699
  entropy T*S    EENTRO =         0.00772804
  eigenvalues    EBANDS =       -34.96234582
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80655853 eV

  energy without entropy =      -13.81428657  energy(sigma->0) =      -13.80913454
  exchange ACFDT corr.  =         0.00049799  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7209: real time      0.7267
    SETDIJ:  cpu time      1.2456: real time      1.2511
    TRIAL :  cpu time    181.4620: real time    182.9706
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    183.6039: real time    185.1252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1576150E-04  (-0.1357907E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013915 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.47937552
  -exchange      EXHF   =        33.17858760
  -V(xc)+E(xc)   XCENC  =       -83.58017091
  PAW double counting   =    101116.82129969  -101015.86022921
  entropy T*S    EENTRO =         0.00772898
  eigenvalues    EBANDS =       -34.96615472
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80654276 eV

  energy without entropy =      -13.81427175  energy(sigma->0) =      -13.80911909
  exchange ACFDT corr.  =         0.00049781  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7208: real time      0.7265
    SETDIJ:  cpu time      1.2432: real time      1.2486
    TRIAL :  cpu time    181.0343: real time    182.5536
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.1734: real time    184.7055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803307E-04  (-0.3530814E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013909 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.46269228
  -exchange      EXHF   =        33.17849104
  -V(xc)+E(xc)   XCENC  =       -83.58019537
  PAW double counting   =    101117.97996789  -101017.01889754
  entropy T*S    EENTRO =         0.00772820
  eigenvalues    EBANDS =       -34.98274578
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80657080 eV

  energy without entropy =      -13.81429900  energy(sigma->0) =      -13.80914686
  exchange ACFDT corr.  =         0.00049715  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7204: real time      0.7264
    SETDIJ:  cpu time      1.2455: real time      1.2505
    TRIAL :  cpu time    180.9850: real time    182.4973
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.1261: real time    184.6509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1576518E-04  ( 0.3313122E-06)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013903 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.45993277
  -exchange      EXHF   =        33.17850099
  -V(xc)+E(xc)   XCENC  =       -83.58019670
  PAW double counting   =    101119.62637726  -101018.66531067
  entropy T*S    EENTRO =         0.00773017
  eigenvalues    EBANDS =       -34.98552516
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658656 eV

  energy without entropy =      -13.81431673  energy(sigma->0) =      -13.80916329
  exchange ACFDT corr.  =         0.00049732  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7207: real time      0.7269
    SETDIJ:  cpu time      1.2446: real time      1.2499
    TRIAL :  cpu time    181.2837: real time    182.8003
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.4240: real time    184.9535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1475477E-05  (-0.1043872E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013895 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.46647887
  -exchange      EXHF   =        33.17852347
  -V(xc)+E(xc)   XCENC  =       -83.58019027
  PAW double counting   =    101121.28029754  -101020.31924098
  entropy T*S    EENTRO =         0.00773270
  eigenvalues    EBANDS =       -34.97899841
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658509 eV

  energy without entropy =      -13.81431779  energy(sigma->0) =      -13.80916265
  exchange ACFDT corr.  =         0.00049847  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7270
    SETDIJ:  cpu time      1.2456: real time      1.2511
    TRIAL :  cpu time    181.7501: real time    183.2644
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    181.7005: real time    183.1971
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    365.5927: real time    368.6163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4886970E-06  (-0.9983147E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0013888 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.49038802
  -Hartree energ DENC   =      -682.47012075
  -exchange      EXHF   =        33.17852715
  -V(xc)+E(xc)   XCENC  =       -83.58018909
  PAW double counting   =    101122.71344496  -101021.75239484
  entropy T*S    EENTRO =         0.00773221
  eigenvalues    EBANDS =       -34.97534883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658460 eV

  energy without entropy =      -13.81431681  energy(sigma->0) =      -13.80916200
  exchange ACFDT corr.  =         0.00049941  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9935


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8371       2 -69.8410       3 -69.7586       4 -69.8834       5 -69.8476
 
 
 
 E-fermi :   3.1507     XC(G=0):  -5.1322     alpha+bet : -8.9779

 Fermi energy:         3.1507121479

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.9724      1.00000
      3      -8.5848      1.00000
      4      -6.7548      1.00000
      5      -4.3950      1.00000
      6      -1.5952      1.00000
      7       1.4874      1.00000
      8       4.5635     -0.00000
      9       5.4038     -0.00000
     10       7.9166     -0.00000
     11       7.9509     -0.00000
     12      11.8867      0.00000
     13      12.1454      0.00000
     14      16.1062      0.00000
     15      16.1206      0.00000
     16      16.1271      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4704      1.00000
      2      -9.6002      1.00000
      3      -8.2112      1.00000
      4      -6.3773      1.00000
      5      -4.0102      1.00000
      6      -1.2190      1.00000
      7       1.8669      1.00000
      8       4.8875     -0.00000
      9       5.7135     -0.00000
     10       8.2117     -0.00000
     11       8.2428     -0.00000
     12      11.8759      0.00000
     13      12.1654      0.00000
     14      12.2666      0.00000
     15      12.9019      0.00000
     16      13.7595      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4704      1.00000
      2      -9.6002      1.00000
      3      -8.2112      1.00000
      4      -6.3773      1.00000
      5      -4.0102      1.00000
      6      -1.2190      1.00000
      7       1.8669      1.00000
      8       4.8875     -0.00000
      9       5.7135     -0.00000
     10       8.2117     -0.00000
     11       8.2428     -0.00000
     12      11.8759      0.00000
     13      12.1654      0.00000
     14      12.2666      0.00000
     15      12.9019      0.00000
     16      13.7855      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4704      1.00000
      2      -9.6002      1.00000
      3      -8.2112      1.00000
      4      -6.3773      1.00000
      5      -4.0102      1.00000
      6      -1.2190      1.00000
      7       1.8669      1.00000
      8       4.8875     -0.00000
      9       5.7135     -0.00000
     10       8.2117     -0.00000
     11       8.2428     -0.00000
     12      11.8759      0.00000
     13      12.1654      0.00000
     14      12.2666      0.00000
     15      12.9018      0.00000
     16      13.7324      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3571      1.00000
      2      -8.4828      1.00000
      3      -7.0896      1.00000
      4      -5.2445      1.00000
      5      -2.8595      1.00000
      6      -0.0957      1.00000
      7       2.9594      1.02020
      8       5.7399     -0.00000
      9       6.5922     -0.00000
     10       7.3347     -0.00000
     11       7.9434     -0.00000
     12       9.0648      0.00000
     13       9.1975      0.00000
     14       9.4148      0.00000
     15      10.7257      0.00000
     16      12.1699      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3571      1.00000
      2      -8.4828      1.00000
      3      -7.0896      1.00000
      4      -5.2445      1.00000
      5      -2.8595      1.00000
      6      -0.0957      1.00000
      7       2.9594      1.02020
      8       5.7399     -0.00000
      9       6.5922     -0.00000
     10       7.3347     -0.00000
     11       7.9434     -0.00000
     12       9.0648      0.00000
     13       9.1975      0.00000
     14       9.4148      0.00000
     15      10.7257      0.00000
     16      12.1260      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3571      1.00000
      2      -8.4828      1.00000
      3      -7.0896      1.00000
      4      -5.2445      1.00000
      5      -2.8595      1.00000
      6      -0.0957      1.00000
      7       2.9594      1.02020
      8       5.7399     -0.00000
      9       6.5922     -0.00000
     10       7.3347     -0.00000
     11       7.9434     -0.00000
     12       9.0648      0.00000
     13       9.1975      0.00000
     14       9.4148      0.00000
     15      10.7257      0.00000
     16      12.1251      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4982      1.00000
      2      -6.6168      1.00000
      3      -5.2189      1.00000
      4      -3.3627      1.00000
      5      -0.9838      1.00000
      6       1.5902      1.00000
      7       2.5991      1.00034
      8       3.5447     -0.00888
      9       4.8069     -0.00000
     10       5.0509     -0.00000
     11       6.5255     -0.00000
     12       7.5986     -0.00000
     13       8.2063     -0.00000
     14       8.6608      0.00000
     15      10.5015      0.00000
     16      10.7976      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4982      1.00000
      2      -6.6168      1.00000
      3      -5.2189      1.00000
      4      -3.3627      1.00000
      5      -0.9838      1.00000
      6       1.5902      1.00000
      7       2.5991      1.00034
      8       3.5447     -0.00888
      9       4.8069     -0.00000
     10       5.0509     -0.00000
     11       6.5255     -0.00000
     12       7.5986     -0.00000
     13       8.2063     -0.00000
     14       8.6608      0.00000
     15      10.5012      0.00000
     16      10.7949      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4982      1.00000
      2      -6.6168      1.00000
      3      -5.2189      1.00000
      4      -3.3627      1.00000
      5      -0.9838      1.00000
      6       1.5902      1.00000
      7       2.5991      1.00034
      8       3.5447     -0.00888
      9       4.8069     -0.00000
     10       5.0509     -0.00000
     11       6.5255     -0.00000
     12       7.5986     -0.00000
     13       8.2063     -0.00000
     14       8.6608      0.00000
     15      10.5024      0.00000
     16      10.8063      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8860      1.00000
      2      -3.9983      1.00000
      3      -2.6162      1.00000
      4      -1.5407      1.00000
      5      -0.9529      1.00000
      6      -0.5580      1.00000
      7       0.7977      1.00000
      8       1.9568      1.00000
      9       2.8020      1.01656
     10       4.3969     -0.00000
     11       5.0476     -0.00000
     12       7.1788     -0.00000
     13       7.4729     -0.00000
     14       9.6349      0.00000
     15      10.0145      0.00000
     16      10.3413      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8860      1.00000
      2      -3.9983      1.00000
      3      -2.6162      1.00000
      4      -1.5407      1.00000
      5      -0.9529      1.00000
      6      -0.5580      1.00000
      7       0.7977      1.00000
      8       1.9568      1.00000
      9       2.8020      1.01656
     10       4.3969     -0.00000
     11       5.0476     -0.00000
     12       7.1788     -0.00000
     13       7.4729     -0.00000
     14       9.6349      0.00000
     15      10.0145      0.00000
     16      10.3412      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8860      1.00000
      2      -3.9983      1.00000
      3      -2.6162      1.00000
      4      -1.5407      1.00000
      5      -0.9529      1.00000
      6      -0.5580      1.00000
      7       0.7977      1.00000
      8       1.9568      1.00000
      9       2.8020      1.01656
     10       4.3969     -0.00000
     11       5.0476     -0.00000
     12       7.1788     -0.00000
     13       7.4729     -0.00000
     14       9.6349      0.00000
     15      10.0141      0.00000
     16      10.3416      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7283      1.00000
      2      -8.8554      1.00000
      3      -7.4636      1.00000
      4      -5.6220      1.00000
      5      -3.2423      1.00000
      6      -0.4681      1.00000
      7       2.6081      1.00042
      8       5.5094     -0.00000
      9       6.3248     -0.00000
     10       8.6788      0.00000
     11       8.7258      0.00000
     12       9.9270      0.00000
     13       9.9954      0.00000
     14      10.4304      0.00000
     15      10.5847      0.00000
     16      11.4273      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7283      1.00000
      2      -8.8554      1.00000
      3      -7.4636      1.00000
      4      -5.6220      1.00000
      5      -3.2423      1.00000
      6      -0.4681      1.00000
      7       2.6081      1.00042
      8       5.5094     -0.00000
      9       6.3248     -0.00000
     10       8.6788      0.00000
     11       8.7258      0.00000
     12       9.9270      0.00000
     13       9.9954      0.00000
     14      10.4304      0.00000
     15      10.5847      0.00000
     16      11.4271      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7283      1.00000
      2      -8.8554      1.00000
      3      -7.4636      1.00000
      4      -5.6220      1.00000
      5      -3.2423      1.00000
      6      -0.4681      1.00000
      7       2.6081      1.00042
      8       5.5094     -0.00000
      9       6.3248     -0.00000
     10       8.6788      0.00000
     11       8.7258      0.00000
     12       9.9270      0.00000
     13       9.9954      0.00000
     14      10.4304      0.00000
     15      10.5847      0.00000
     16      11.4824      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.1496      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.0020      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16       9.9772      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.0465      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.0015      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16       9.9976      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91381
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4089      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4092      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91381
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4116      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91381
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4145      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91381
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7682      0.00000
     16       9.4112      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7676      0.00000
     16       9.4145      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0311      1.00000
      2      -3.0078      1.00000
      3      -2.1450      1.00000
      4      -2.1304      1.00000
      5      -1.0005      1.00000
      6      -0.6099      1.00000
      7       0.9188      1.00000
      8       1.6542      1.00000
      9       3.5640     -0.00641
     10       3.7010     -0.00035
     11       5.7792     -0.00000
     12       6.2193     -0.00000
     13       6.8341     -0.00000
     14       7.6595     -0.00000
     15       8.7563      0.00000
     16       8.8893      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0311      1.00000
      2      -3.0078      1.00000
      3      -2.1450      1.00000
      4      -2.1304      1.00000
      5      -1.0005      1.00000
      6      -0.6099      1.00000
      7       0.9188      1.00000
      8       1.6542      1.00000
      9       3.5640     -0.00641
     10       3.7010     -0.00035
     11       5.7792     -0.00000
     12       6.2193     -0.00000
     13       6.8341     -0.00000
     14       7.6595     -0.00000
     15       8.7563      0.00000
     16       8.8893      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0311      1.00000
      2      -3.0078      1.00000
      3      -2.1450      1.00000
      4      -2.1304      1.00000
      5      -1.0005      1.00000
      6      -0.6099      1.00000
      7       0.9188      1.00000
      8       1.6542      1.00000
      9       3.5640     -0.00641
     10       3.7010     -0.00035
     11       5.7792     -0.00000
     12       6.2193     -0.00000
     13       6.8341     -0.00000
     14       7.6595     -0.00000
     15       8.7563      0.00000
     16       8.8904      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3809      1.00000
      2      -5.4939      1.00000
      3      -4.0966      1.00000
      4      -2.2394      1.00000
      5       0.1004      1.00000
      6       2.5358      1.00006
      7       3.4944     -0.01765
      8       3.7955     -0.00002
      9       4.5432     -0.00000
     10       4.6061     -0.00000
     11       5.5826     -0.00000
     12       5.9206     -0.00000
     13       6.3697     -0.00000
     14       7.3454     -0.00000
     15       8.0066     -0.00000
     16       8.7292      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3809      1.00000
      2      -5.4939      1.00000
      3      -4.0966      1.00000
      4      -2.2394      1.00000
      5       0.1004      1.00000
      6       2.5358      1.00006
      7       3.4944     -0.01765
      8       3.7955     -0.00002
      9       4.5432     -0.00000
     10       4.6061     -0.00000
     11       5.5826     -0.00000
     12       5.9206     -0.00000
     13       6.3697     -0.00000
     14       7.3454     -0.00000
     15       8.0066     -0.00000
     16       8.8730      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3809      1.00000
      2      -5.4939      1.00000
      3      -4.0966      1.00000
      4      -2.2394      1.00000
      5       0.1004      1.00000
      6       2.5358      1.00006
      7       3.4944     -0.01765
      8       3.7955     -0.00002
      9       4.5432     -0.00000
     10       4.6061     -0.00000
     11       5.5826     -0.00000
     12       5.9206     -0.00000
     13       6.3697     -0.00000
     14       7.3454     -0.00000
     15       8.0066     -0.00000
     16       8.7705      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2581     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2643     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2569     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2566     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2571     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2567     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8352      1.00000
      2      -0.8103      1.00000
      3      -0.7636      1.00000
      4       0.0453      1.00000
      5       0.0664      1.00000
      6       0.1017      1.00000
      7       1.0990      1.00000
      8       1.1398      1.00000
      9       1.8139      1.00000
     10       2.6990      1.00315
     11       4.1019     -0.00000
     12       4.1133     -0.00000
     13       5.9193     -0.00000
     14       5.9740     -0.00000
     15       5.9806     -0.00000
     16       8.0303     -0.00000
 Fermi energy:         3.1507121479

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.9724      1.00000
      3      -8.5848      1.00000
      4      -6.7548      1.00000
      5      -4.3950      1.00000
      6      -1.5952      1.00000
      7       1.4874      1.00000
      8       4.5635     -0.00000
      9       5.4038     -0.00000
     10       7.9166     -0.00000
     11       7.9509     -0.00000
     12      11.8867      0.00000
     13      12.1454      0.00000
     14      16.1016      0.00000
     15      16.1149      0.00000
     16      16.2562      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4704      1.00000
      2      -9.6002      1.00000
      3      -8.2112      1.00000
      4      -6.3773      1.00000
      5      -4.0102      1.00000
      6      -1.2190      1.00000
      7       1.8669      1.00000
      8       4.8875     -0.00000
      9       5.7135     -0.00000
     10       8.2117     -0.00000
     11       8.2428     -0.00000
     12      11.8759      0.00000
     13      12.1654      0.00000
     14      12.2666      0.00000
     15      12.9018      0.00000
     16      13.7323      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4704      1.00000
      2      -9.6002      1.00000
      3      -8.2112      1.00000
      4      -6.3773      1.00000
      5      -4.0102      1.00000
      6      -1.2190      1.00000
      7       1.8669      1.00000
      8       4.8875     -0.00000
      9       5.7135     -0.00000
     10       8.2117     -0.00000
     11       8.2428     -0.00000
     12      11.8759      0.00000
     13      12.1654      0.00000
     14      12.2666      0.00000
     15      12.9018      0.00000
     16      13.7361      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4704      1.00000
      2      -9.6002      1.00000
      3      -8.2112      1.00000
      4      -6.3773      1.00000
      5      -4.0102      1.00000
      6      -1.2190      1.00000
      7       1.8669      1.00000
      8       4.8875     -0.00000
      9       5.7135     -0.00000
     10       8.2117     -0.00000
     11       8.2428     -0.00000
     12      11.8759      0.00000
     13      12.1654      0.00000
     14      12.2666      0.00000
     15      12.9018      0.00000
     16      13.7362      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3571      1.00000
      2      -8.4828      1.00000
      3      -7.0896      1.00000
      4      -5.2445      1.00000
      5      -2.8595      1.00000
      6      -0.0957      1.00000
      7       2.9594      1.02020
      8       5.7399     -0.00000
      9       6.5922     -0.00000
     10       7.3347     -0.00000
     11       7.9434     -0.00000
     12       9.0648      0.00000
     13       9.1975      0.00000
     14       9.4148      0.00000
     15      10.7257      0.00000
     16      12.1271      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3571      1.00000
      2      -8.4828      1.00000
      3      -7.0896      1.00000
      4      -5.2445      1.00000
      5      -2.8595      1.00000
      6      -0.0957      1.00000
      7       2.9594      1.02020
      8       5.7399     -0.00000
      9       6.5922     -0.00000
     10       7.3347     -0.00000
     11       7.9434     -0.00000
     12       9.0648      0.00000
     13       9.1975      0.00000
     14       9.4148      0.00000
     15      10.7257      0.00000
     16      12.1276      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3571      1.00000
      2      -8.4828      1.00000
      3      -7.0896      1.00000
      4      -5.2445      1.00000
      5      -2.8595      1.00000
      6      -0.0957      1.00000
      7       2.9594      1.02020
      8       5.7399     -0.00000
      9       6.5922     -0.00000
     10       7.3347     -0.00000
     11       7.9434     -0.00000
     12       9.0648      0.00000
     13       9.1975      0.00000
     14       9.4148      0.00000
     15      10.7257      0.00000
     16      12.1574      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4982      1.00000
      2      -6.6168      1.00000
      3      -5.2189      1.00000
      4      -3.3627      1.00000
      5      -0.9838      1.00000
      6       1.5902      1.00000
      7       2.5991      1.00034
      8       3.5447     -0.00888
      9       4.8069     -0.00000
     10       5.0509     -0.00000
     11       6.5255     -0.00000
     12       7.5986     -0.00000
     13       8.2063     -0.00000
     14       8.6608      0.00000
     15      10.5026      0.00000
     16      10.8039      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4982      1.00000
      2      -6.6168      1.00000
      3      -5.2189      1.00000
      4      -3.3627      1.00000
      5      -0.9838      1.00000
      6       1.5902      1.00000
      7       2.5991      1.00034
      8       3.5447     -0.00888
      9       4.8069     -0.00000
     10       5.0509     -0.00000
     11       6.5255     -0.00000
     12       7.5986     -0.00000
     13       8.2063     -0.00000
     14       8.6608      0.00000
     15      10.5015      0.00000
     16      10.7984      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4982      1.00000
      2      -6.6168      1.00000
      3      -5.2189      1.00000
      4      -3.3627      1.00000
      5      -0.9838      1.00000
      6       1.5902      1.00000
      7       2.5991      1.00034
      8       3.5447     -0.00888
      9       4.8069     -0.00000
     10       5.0509     -0.00000
     11       6.5255     -0.00000
     12       7.5986     -0.00000
     13       8.2063     -0.00000
     14       8.6608      0.00000
     15      10.5017      0.00000
     16      10.8009      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8860      1.00000
      2      -3.9983      1.00000
      3      -2.6162      1.00000
      4      -1.5407      1.00000
      5      -0.9529      1.00000
      6      -0.5580      1.00000
      7       0.7977      1.00000
      8       1.9568      1.00000
      9       2.8020      1.01656
     10       4.3969     -0.00000
     11       5.0476     -0.00000
     12       7.1788     -0.00000
     13       7.4729     -0.00000
     14       9.6349      0.00000
     15      10.0155      0.00000
     16      10.3416      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8860      1.00000
      2      -3.9983      1.00000
      3      -2.6162      1.00000
      4      -1.5407      1.00000
      5      -0.9529      1.00000
      6      -0.5580      1.00000
      7       0.7977      1.00000
      8       1.9568      1.00000
      9       2.8020      1.01656
     10       4.3969     -0.00000
     11       5.0476     -0.00000
     12       7.1788     -0.00000
     13       7.4729     -0.00000
     14       9.6349      0.00000
     15      10.0146      0.00000
     16      10.3412      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8860      1.00000
      2      -3.9983      1.00000
      3      -2.6162      1.00000
      4      -1.5407      1.00000
      5      -0.9529      1.00000
      6      -0.5580      1.00000
      7       0.7977      1.00000
      8       1.9568      1.00000
      9       2.8020      1.01656
     10       4.3969     -0.00000
     11       5.0476     -0.00000
     12       7.1788     -0.00000
     13       7.4729     -0.00000
     14       9.6349      0.00000
     15      10.0150      0.00000
     16      10.3413      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7283      1.00000
      2      -8.8554      1.00000
      3      -7.4636      1.00000
      4      -5.6220      1.00000
      5      -3.2423      1.00000
      6      -0.4681      1.00000
      7       2.6081      1.00042
      8       5.5094     -0.00000
      9       6.3248     -0.00000
     10       8.6788      0.00000
     11       8.7258      0.00000
     12       9.9270      0.00000
     13       9.9954      0.00000
     14      10.4304      0.00000
     15      10.5847      0.00000
     16      11.4310      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7283      1.00000
      2      -8.8554      1.00000
      3      -7.4636      1.00000
      4      -5.6220      1.00000
      5      -3.2423      1.00000
      6      -0.4681      1.00000
      7       2.6081      1.00042
      8       5.5094     -0.00000
      9       6.3248     -0.00000
     10       8.6788      0.00000
     11       8.7258      0.00000
     12       9.9270      0.00000
     13       9.9954      0.00000
     14      10.4304      0.00000
     15      10.5847      0.00000
     16      11.4288      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7283      1.00000
      2      -8.8554      1.00000
      3      -7.4636      1.00000
      4      -5.6220      1.00000
      5      -3.2423      1.00000
      6      -0.4681      1.00000
      7       2.6081      1.00042
      8       5.5094     -0.00000
      9       6.3248     -0.00000
     10       8.6788      0.00000
     11       8.7258      0.00000
     12       9.9270      0.00000
     13       9.9954      0.00000
     14      10.4304      0.00000
     15      10.5847      0.00000
     16      11.4266      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.1514      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.0496      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.0833      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.0114      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.1465      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2425      1.00000
      2      -7.3638      1.00000
      3      -5.9672      1.00000
      4      -4.1130      1.00000
      5      -1.7223      1.00000
      6       0.9993      1.00000
      7       3.8706     -0.00000
      8       5.1315     -0.00000
      9       6.0018     -0.00000
     10       6.8481     -0.00000
     11       7.2120     -0.00000
     12       7.6075     -0.00000
     13       8.2512     -0.00000
     14       8.6216      0.00000
     15       9.0574      0.00000
     16      10.1345      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4090      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7681      0.00000
     16       9.4082      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4097      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4082      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4130      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.1200      1.00000
      3      -3.7243      1.00000
      4      -1.8779      1.00000
      5       0.2750      1.00000
      6       0.7512      1.00000
      7       1.7376      1.00000
      8       3.0337      0.91382
      9       3.4852     -0.01981
     10       4.8281     -0.00000
     11       6.0593     -0.00000
     12       6.8122     -0.00000
     13       7.2883     -0.00000
     14       8.1584     -0.00000
     15       8.7677      0.00000
     16       9.4118      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0311      1.00000
      2      -3.0078      1.00000
      3      -2.1450      1.00000
      4      -2.1304      1.00000
      5      -1.0005      1.00000
      6      -0.6099      1.00000
      7       0.9188      1.00000
      8       1.6542      1.00000
      9       3.5640     -0.00641
     10       3.7010     -0.00035
     11       5.7792     -0.00000
     12       6.2193     -0.00000
     13       6.8341     -0.00000
     14       7.6595     -0.00000
     15       8.7563      0.00000
     16       8.8911      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0311      1.00000
      2      -3.0078      1.00000
      3      -2.1450      1.00000
      4      -2.1304      1.00000
      5      -1.0005      1.00000
      6      -0.6099      1.00000
      7       0.9188      1.00000
      8       1.6542      1.00000
      9       3.5640     -0.00641
     10       3.7010     -0.00035
     11       5.7792     -0.00000
     12       6.2193     -0.00000
     13       6.8341     -0.00000
     14       7.6595     -0.00000
     15       8.7563      0.00000
     16       8.8894      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0311      1.00000
      2      -3.0078      1.00000
      3      -2.1450      1.00000
      4      -2.1304      1.00000
      5      -1.0005      1.00000
      6      -0.6099      1.00000
      7       0.9188      1.00000
      8       1.6542      1.00000
      9       3.5640     -0.00641
     10       3.7010     -0.00035
     11       5.7792     -0.00000
     12       6.2193     -0.00000
     13       6.8341     -0.00000
     14       7.6595     -0.00000
     15       8.7570      0.00000
     16       8.8915      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3809      1.00000
      2      -5.4939      1.00000
      3      -4.0966      1.00000
      4      -2.2394      1.00000
      5       0.1004      1.00000
      6       2.5358      1.00006
      7       3.4944     -0.01765
      8       3.7955     -0.00002
      9       4.5432     -0.00000
     10       4.6061     -0.00000
     11       5.5826     -0.00000
     12       5.9206     -0.00000
     13       6.3697     -0.00000
     14       7.3454     -0.00000
     15       8.0066     -0.00000
     16       8.7299      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3809      1.00000
      2      -5.4939      1.00000
      3      -4.0966      1.00000
      4      -2.2394      1.00000
      5       0.1004      1.00000
      6       2.5358      1.00006
      7       3.4944     -0.01765
      8       3.7955     -0.00002
      9       4.5432     -0.00000
     10       4.6061     -0.00000
     11       5.5826     -0.00000
     12       5.9206     -0.00000
     13       6.3697     -0.00000
     14       7.3454     -0.00000
     15       8.0066     -0.00000
     16       8.7339      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3809      1.00000
      2      -5.4939      1.00000
      3      -4.0966      1.00000
      4      -2.2394      1.00000
      5       0.1004      1.00000
      6       2.5358      1.00006
      7       3.4944     -0.01765
      8       3.7955     -0.00002
      9       4.5432     -0.00000
     10       4.6061     -0.00000
     11       5.5826     -0.00000
     12       5.9206     -0.00000
     13       6.3697     -0.00000
     14       7.3454     -0.00000
     15       8.0066     -0.00000
     16       8.7293      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2875     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2566     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2568     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2572     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2574     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7672      1.00000
      2      -2.8746      1.00000
      3      -1.5054      1.00000
      4      -0.4373      1.00000
      5       0.1389      1.00000
      6       0.5308      1.00000
      7       1.8603      1.00000
      8       2.5829      1.00023
      9       2.9916      0.98854
     10       3.5348     -0.01043
     11       4.1853     -0.00000
     12       5.3201     -0.00000
     13       5.5920     -0.00000
     14       6.3806     -0.00000
     15       7.0887     -0.00000
     16       8.2568     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8352      1.00000
      2      -0.8103      1.00000
      3      -0.7636      1.00000
      4       0.0453      1.00000
      5       0.0664      1.00000
      6       0.1017      1.00000
      7       1.0990      1.00000
      8       1.1398      1.00000
      9       1.8139      1.00000
     10       2.6990      1.00315
     11       4.1019     -0.00000
     12       4.1132     -0.00000
     13       5.9193     -0.00000
     14       5.9740     -0.00000
     15       5.9806     -0.00000
     16       8.0178     -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
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.091 -62.005  -0.000  -0.057  -0.000   0.000  -0.027   0.000
-62.005  33.118   0.000   0.021   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000   0.000
 -0.057   0.021  -0.000   1.722  -0.000   0.000  -0.264  -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
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.3300: real time    126.2177
    FORNL :  cpu time      0.4283: real time      0.4345
    FORCOR:  cpu time      1.9667: real time      1.9775
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.347E-05 0.147E-05 0.181E+03   0.439E-13 0.277E-13 -.180E+03   0.399E-05 -.226E-05 -.131E+01
   -.631E-06 0.324E-05 0.897E+02   -.857E-15 0.145E-14 -.897E+02   0.279E-06 -.281E-05 0.998E-01
   0.443E-05 0.528E-05 -.178E+01   -.127E-12 -.758E-13 0.159E+01   -.404E-05 -.831E-05 0.203E+00
   -.206E-05 0.263E-05 -.909E+02   0.113E-12 0.766E-13 0.909E+02   0.172E-05 -.283E-05 0.589E-01
   -.108E-05 0.417E-05 -.178E+03   -.391E-13 -.268E-13 0.177E+03   0.111E-05 -.529E-05 0.940E+00
 -----------------------------------------------------------------------------------------------
   -.250E-05 0.181E-04 -.924E-02   -.971E-14 0.313E-14 0.568E-13   0.307E-05 -.215E-04 -.929E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.134534
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.097514
      1.42873      0.82488      4.66627         0.000001     -0.000002      0.011581
      2.85746      1.64976      7.03373        -0.000000      0.000001      0.012665
      0.00000      0.00000      9.43821         0.000000     -0.000000      0.012774
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000004     -0.018678


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80658460 eV

  energy  without entropy=      -13.81431681  energy(sigma->0) =      -13.80916200
 
 d Force = 0.3344929E-04[ 0.266E-04, 0.403E-04]  d Energy = 0.3973540E-04-0.629E-05
 d Force = 0.1308487E+00[ 0.131E+00, 0.131E+00]  d Ewald  = 0.1308487E+00-0.501E-09


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


    POTLOK:  cpu time      1.9701: real time      1.9815


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.221E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6604
 eigenvalue spectrum of G is  1.6604


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


    WAVPRE:  cpu time      0.0060: real time      0.1185
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0494: real time      0.0497
    POTLOK:  cpu time      1.9699: real time      1.9815
    EDDIAG:  cpu time    180.6494: real time    182.1045
    CHARGE:  cpu time      0.1719: real time      0.1734
 writing wavefunctions
     LOOP+:  cpu time   2329.3648: real time   2349.1103


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


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2462: real time      1.2516
    TRIAL :  cpu time    181.4723: real time    182.9833
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.6215: real time    185.1456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8395951E-03  (-0.4235790E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0013935 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.23747060
  -exchange      EXHF   =        33.17753639
  -V(xc)+E(xc)   XCENC  =       -83.58047071
  PAW double counting   =    101116.36824503  -101015.40703635
  entropy T*S    EENTRO =         0.00769073
  eigenvalues    EBANDS =       -34.93434341
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80574549 eV

  energy without entropy =      -13.81343622  energy(sigma->0) =      -13.80830907
  exchange ACFDT corr.  =         0.00049008  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2430: real time      1.2482
    TRIAL :  cpu time    181.7404: real time    183.2591
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.8808: real time    185.4124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1075574E-02  (-0.6377296E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0013936 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.21617881
  -exchange      EXHF   =        33.17768121
  -V(xc)+E(xc)   XCENC  =       -83.58048535
  PAW double counting   =    101118.21131335  -101017.25014217
  entropy T*S    EENTRO =         0.00771230
  eigenvalues    EBANDS =       -34.95462848
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80466992 eV

  energy without entropy =      -13.81238222  energy(sigma->0) =      -13.80724068
  exchange ACFDT corr.  =         0.00048687  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7274
    SETDIJ:  cpu time      1.2475: real time      1.2531
    TRIAL :  cpu time    181.6641: real time    183.1725
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.8085: real time    185.3298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1112826E-02  (-0.1999350E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0013947 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.18692066
  -exchange      EXHF   =        33.17714158
  -V(xc)+E(xc)   XCENC  =       -83.58060642
  PAW double counting   =    101116.20101834  -101015.23982701
  entropy T*S    EENTRO =         0.00770800
  eigenvalues    EBANDS =       -34.98438047
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80578274 eV

  energy without entropy =      -13.81349075  energy(sigma->0) =      -13.80835208
  exchange ACFDT corr.  =         0.00056309  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7207: real time      0.7267
    SETDIJ:  cpu time      1.2391: real time      1.2442
    TRIAL :  cpu time    181.0327: real time    182.5490
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.1678: real time    184.6969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8006537E-03  ( 0.3286996E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0013951 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.19542291
  -exchange      EXHF   =        33.17722421
  -V(xc)+E(xc)   XCENC  =       -83.58060805
  PAW double counting   =    101117.97786308  -101017.01667087
  entropy T*S    EENTRO =         0.00771074
  eigenvalues    EBANDS =       -34.97675648
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658340 eV

  energy without entropy =      -13.81429413  energy(sigma->0) =      -13.80915364
  exchange ACFDT corr.  =         0.00050554  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7208: real time      0.7265
    SETDIJ:  cpu time      1.2453: real time      1.2504
    TRIAL :  cpu time    180.9998: real time    182.5087
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.1413: real time    184.6624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4495437E-04  (-0.3900294E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0013950 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.20364419
  -exchange      EXHF   =        33.17723141
  -V(xc)+E(xc)   XCENC  =       -83.58060790
  PAW double counting   =    101119.35569835  -101018.39453251
  entropy T*S    EENTRO =         0.00771764
  eigenvalues    EBANDS =       -34.96847393
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80653844 eV

  energy without entropy =      -13.81425608  energy(sigma->0) =      -13.80911099
  exchange ACFDT corr.  =         0.00049279  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7274
    SETDIJ:  cpu time      1.2444: real time      1.2498
    TRIAL :  cpu time    181.2583: real time    182.7597
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.3995: real time    184.9135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6095954E-04  (-0.4706544E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0013949 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.20070278
  -exchange      EXHF   =        33.17713533
  -V(xc)+E(xc)   XCENC  =       -83.58062163
  PAW double counting   =    101120.07035544  -101019.10920207
  entropy T*S    EENTRO =         0.00771248
  eigenvalues    EBANDS =       -34.97123902
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80647748 eV

  energy without entropy =      -13.81418996  energy(sigma->0) =      -13.80904831
  exchange ACFDT corr.  =         0.00049407  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7268
    SETDIJ:  cpu time      1.2444: real time      1.2499
    TRIAL :  cpu time    181.1940: real time    182.7029
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.3346: real time    184.8561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9501287E-04  (-0.1197727E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0013945 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.20054516
  -exchange      EXHF   =        33.17723789
  -V(xc)+E(xc)   XCENC  =       -83.58060301
  PAW double counting   =    101121.84187015  -101020.88073345
  entropy T*S    EENTRO =         0.00771534
  eigenvalues    EBANDS =       -34.97159100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80657250 eV

  energy without entropy =      -13.81428784  energy(sigma->0) =      -13.80914428
  exchange ACFDT corr.  =         0.00049358  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7280
    SETDIJ:  cpu time      1.2448: real time      1.2501
    TRIAL :  cpu time    181.0261: real time    182.5305
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.1682: real time    184.6853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5267441E-04  ( 0.2987503E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0013941 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.19943562
  -exchange      EXHF   =        33.17721287
  -V(xc)+E(xc)   XCENC  =       -83.58060480
  PAW double counting   =    101122.83292843  -101021.87179970
  entropy T*S    EENTRO =         0.00771692
  eigenvalues    EBANDS =       -34.97272130
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80662517 eV

  energy without entropy =      -13.81434209  energy(sigma->0) =      -13.80919748
  exchange ACFDT corr.  =         0.00049409  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7207: real time      0.7266
    SETDIJ:  cpu time      1.2459: real time      1.2511
    TRIAL :  cpu time    181.2502: real time    182.7537
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.3923: real time    184.9083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6848277E-05  (-0.3572779E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0013937 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.20167980
  -exchange      EXHF   =        33.17721804
  -V(xc)+E(xc)   XCENC  =       -83.58060155
  PAW double counting   =    101123.97527809  -101023.01415716
  entropy T*S    EENTRO =         0.00771601
  eigenvalues    EBANDS =       -34.97047245
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80661832 eV

  energy without entropy =      -13.81433433  energy(sigma->0) =      -13.80919033
  exchange ACFDT corr.  =         0.00049468  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7268
    SETDIJ:  cpu time      1.2472: real time      1.2527
    TRIAL :  cpu time    181.6590: real time    183.1604
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.8028: real time    185.3170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2430170E-05  (-0.3402385E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0013931 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.20380991
  -exchange      EXHF   =        33.17725196
  -V(xc)+E(xc)   XCENC  =       -83.58059538
  PAW double counting   =    101125.24815025  -101024.28703197
  entropy T*S    EENTRO =         0.00771777
  eigenvalues    EBANDS =       -34.96837645
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80661589 eV

  energy without entropy =      -13.81433366  energy(sigma->0) =      -13.80918848
  exchange ACFDT corr.  =         0.00049495  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2478: real time      1.2530
    TRIAL :  cpu time    181.1947: real time    182.6874
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.4548: real time    181.9142
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    363.7940: real time    366.7586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7954353E-05  (-0.6779944E-05)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0013926 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.21869536
  -Hartree energ DENC   =      -682.20212586
  -exchange      EXHF   =        33.17722424
  -V(xc)+E(xc)   XCENC  =       -83.58060217
  PAW double counting   =    101126.09350715  -101025.13238625
  entropy T*S    EENTRO =         0.00771745
  eigenvalues    EBANDS =       -34.97003594
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80662385 eV

  energy without entropy =      -13.81434130  energy(sigma->0) =      -13.80919633
  exchange ACFDT corr.  =         0.00049525  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0517


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8370       2 -69.8415       3 -69.7593       4 -69.8831       5 -69.8471
 
 
 
 E-fermi :   3.1509     XC(G=0):  -5.1323     alpha+bet : -8.9779

 Fermi energy:         3.1509100534

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8402      1.00000
      2      -9.9721      1.00000
      3      -8.5845      1.00000
      4      -6.7544      1.00000
      5      -4.3957      1.00000
      6      -1.5953      1.00000
      7       1.4862      1.00000
      8       4.5628     -0.00000
      9       5.4035     -0.00000
     10       7.9165     -0.00000
     11       7.9504     -0.00000
     12      11.8865      0.00000
     13      12.1450      0.00000
     14      16.1060      0.00000
     15      16.1190      0.00000
     16      16.1235      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4693      1.00000
      2      -9.5999      1.00000
      3      -8.2109      1.00000
      4      -6.3768      1.00000
      5      -4.0109      1.00000
      6      -1.2191      1.00000
      7       1.8658      1.00000
      8       4.8868     -0.00000
      9       5.7132     -0.00000
     10       8.2116     -0.00000
     11       8.2423     -0.00000
     12      11.8769      0.00000
     13      12.1654      0.00000
     14      12.2664      0.00000
     15      12.9018      0.00000
     16      13.7573      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4693      1.00000
      2      -9.5999      1.00000
      3      -8.2109      1.00000
      4      -6.3768      1.00000
      5      -4.0109      1.00000
      6      -1.2191      1.00000
      7       1.8658      1.00000
      8       4.8868     -0.00000
      9       5.7132     -0.00000
     10       8.2116     -0.00000
     11       8.2423     -0.00000
     12      11.8769      0.00000
     13      12.1654      0.00000
     14      12.2664      0.00000
     15      12.9018      0.00000
     16      13.7828      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4693      1.00000
      2      -9.5999      1.00000
      3      -8.2109      1.00000
      4      -6.3768      1.00000
      5      -4.0109      1.00000
      6      -1.2191      1.00000
      7       1.8658      1.00000
      8       4.8868     -0.00000
      9       5.7132     -0.00000
     10       8.2116     -0.00000
     11       8.2423     -0.00000
     12      11.8769      0.00000
     13      12.1654      0.00000
     14      12.2664      0.00000
     15      12.9018      0.00000
     16      13.7326      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3559      1.00000
      2      -8.4826      1.00000
      3      -7.0893      1.00000
      4      -5.2441      1.00000
      5      -2.8602      1.00000
      6      -0.0958      1.00000
      7       2.9584      1.02098
      8       5.7395     -0.00000
      9       6.5920     -0.00000
     10       7.3356     -0.00000
     11       7.9435     -0.00000
     12       9.0647      0.00000
     13       9.1977      0.00000
     14       9.4144      0.00000
     15      10.7261      0.00000
     16      12.1611      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3559      1.00000
      2      -8.4826      1.00000
      3      -7.0893      1.00000
      4      -5.2441      1.00000
      5      -2.8602      1.00000
      6      -0.0958      1.00000
      7       2.9584      1.02098
      8       5.7395     -0.00000
      9       6.5920     -0.00000
     10       7.3356     -0.00000
     11       7.9435     -0.00000
     12       9.0647      0.00000
     13       9.1977      0.00000
     14       9.4144      0.00000
     15      10.7261      0.00000
     16      12.1266      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3559      1.00000
      2      -8.4826      1.00000
      3      -7.0893      1.00000
      4      -5.2441      1.00000
      5      -2.8602      1.00000
      6      -0.0958      1.00000
      7       2.9584      1.02098
      8       5.7395     -0.00000
      9       6.5920     -0.00000
     10       7.3356     -0.00000
     11       7.9435     -0.00000
     12       9.0647      0.00000
     13       9.1977      0.00000
     14       9.4144      0.00000
     15      10.7261      0.00000
     16      12.1261      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4970      1.00000
      2      -6.6166      1.00000
      3      -5.2186      1.00000
      4      -3.3622      1.00000
      5      -0.9845      1.00000
      6       1.5903      1.00000
      7       2.6001      1.00035
      8       3.5449     -0.00887
      9       4.8070     -0.00000
     10       5.0500     -0.00000
     11       6.5260     -0.00000
     12       7.5980     -0.00000
     13       8.2060     -0.00000
     14       8.6602      0.00000
     15      10.5012      0.00000
     16      10.7965      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4970      1.00000
      2      -6.6166      1.00000
      3      -5.2186      1.00000
      4      -3.3622      1.00000
      5      -0.9845      1.00000
      6       1.5903      1.00000
      7       2.6001      1.00035
      8       3.5449     -0.00887
      9       4.8070     -0.00000
     10       5.0500     -0.00000
     11       6.5260     -0.00000
     12       7.5980     -0.00000
     13       8.2060     -0.00000
     14       8.6602      0.00000
     15      10.5010      0.00000
     16      10.7944      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4970      1.00000
      2      -6.6166      1.00000
      3      -5.2186      1.00000
      4      -3.3622      1.00000
      5      -0.9845      1.00000
      6       1.5903      1.00000
      7       2.6001      1.00035
      8       3.5449     -0.00887
      9       4.8070     -0.00000
     10       5.0500     -0.00000
     11       6.5260     -0.00000
     12       7.5980     -0.00000
     13       8.2060     -0.00000
     14       8.6602      0.00000
     15      10.5019      0.00000
     16      10.8038      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.9980      1.00000
      3      -2.6158      1.00000
      4      -1.5394      1.00000
      5      -0.9524      1.00000
      6      -0.5578      1.00000
      7       0.7979      1.00000
      8       1.9562      1.00000
      9       2.8024      1.01663
     10       4.3967     -0.00000
     11       5.0470     -0.00000
     12       7.1780     -0.00000
     13       7.4725     -0.00000
     14       9.6343      0.00000
     15      10.0139      0.00000
     16      10.3410      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.9980      1.00000
      3      -2.6158      1.00000
      4      -1.5394      1.00000
      5      -0.9524      1.00000
      6      -0.5578      1.00000
      7       0.7979      1.00000
      8       1.9562      1.00000
      9       2.8024      1.01663
     10       4.3967     -0.00000
     11       5.0470     -0.00000
     12       7.1780     -0.00000
     13       7.4725     -0.00000
     14       9.6343      0.00000
     15      10.0140      0.00000
     16      10.3409      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.9980      1.00000
      3      -2.6158      1.00000
      4      -1.5394      1.00000
      5      -0.9524      1.00000
      6      -0.5578      1.00000
      7       0.7979      1.00000
      8       1.9562      1.00000
      9       2.8024      1.01663
     10       4.3967     -0.00000
     11       5.0470     -0.00000
     12       7.1780     -0.00000
     13       7.4725     -0.00000
     14       9.6343      0.00000
     15      10.0137      0.00000
     16      10.3414      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7271      1.00000
      2      -8.8552      1.00000
      3      -7.4633      1.00000
      4      -5.6216      1.00000
      5      -3.2430      1.00000
      6      -0.4682      1.00000
      7       2.6069      1.00041
      8       5.5087     -0.00000
      9       6.3245     -0.00000
     10       8.6786      0.00000
     11       8.7259      0.00000
     12       9.9279      0.00000
     13       9.9961      0.00000
     14      10.4307      0.00000
     15      10.5848      0.00000
     16      11.4273      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7271      1.00000
      2      -8.8552      1.00000
      3      -7.4633      1.00000
      4      -5.6216      1.00000
      5      -3.2430      1.00000
      6      -0.4682      1.00000
      7       2.6069      1.00041
      8       5.5087     -0.00000
      9       6.3245     -0.00000
     10       8.6786      0.00000
     11       8.7259      0.00000
     12       9.9279      0.00000
     13       9.9961      0.00000
     14      10.4307      0.00000
     15      10.5848      0.00000
     16      11.4272      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7271      1.00000
      2      -8.8552      1.00000
      3      -7.4633      1.00000
      4      -5.6216      1.00000
      5      -3.2430      1.00000
      6      -0.4682      1.00000
      7       2.6069      1.00041
      8       5.5087     -0.00000
      9       6.3245     -0.00000
     10       8.6786      0.00000
     11       8.7259      0.00000
     12       9.9279      0.00000
     13       9.9961      0.00000
     14      10.4307      0.00000
     15      10.5848      0.00000
     16      11.4663      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.1481      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16       9.9956      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16       9.9756      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.0352      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16       9.9962      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16       9.9926      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1584     -0.00000
     15       8.7672      0.00000
     16       9.4080      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4084      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1584     -0.00000
     15       8.7672      0.00000
     16       9.4105      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4132      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7675      0.00000
     16       9.4101      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4129      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0065      1.00000
      3      -2.1448      1.00000
      4      -2.1301      1.00000
      5      -1.0001      1.00000
      6      -0.6095      1.00000
      7       0.9194      1.00000
      8       1.6546      1.00000
      9       3.5634     -0.00648
     10       3.7002     -0.00036
     11       5.7795     -0.00000
     12       6.2191     -0.00000
     13       6.8350     -0.00000
     14       7.6597     -0.00000
     15       8.7549      0.00000
     16       8.8894      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0065      1.00000
      3      -2.1448      1.00000
      4      -2.1301      1.00000
      5      -1.0001      1.00000
      6      -0.6095      1.00000
      7       0.9194      1.00000
      8       1.6546      1.00000
      9       3.5634     -0.00648
     10       3.7002     -0.00036
     11       5.7795     -0.00000
     12       6.2191     -0.00000
     13       6.8350     -0.00000
     14       7.6597     -0.00000
     15       8.7549      0.00000
     16       8.8894      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0065      1.00000
      3      -2.1448      1.00000
      4      -2.1301      1.00000
      5      -1.0001      1.00000
      6      -0.6095      1.00000
      7       0.9194      1.00000
      8       1.6546      1.00000
      9       3.5634     -0.00648
     10       3.7002     -0.00036
     11       5.7795     -0.00000
     12       6.2191     -0.00000
     13       6.8350     -0.00000
     14       7.6597     -0.00000
     15       8.7549      0.00000
     16       8.8901      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3797      1.00000
      2      -5.4936      1.00000
      3      -4.0963      1.00000
      4      -2.2389      1.00000
      5       0.0998      1.00000
      6       2.5361      1.00006
      7       3.4956     -0.01738
      8       3.7965     -0.00002
      9       4.5434     -0.00000
     10       4.6063     -0.00000
     11       5.5830     -0.00000
     12       5.9206     -0.00000
     13       6.3689     -0.00000
     14       7.3458     -0.00000
     15       8.0070     -0.00000
     16       8.7285      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3797      1.00000
      2      -5.4936      1.00000
      3      -4.0963      1.00000
      4      -2.2389      1.00000
      5       0.0998      1.00000
      6       2.5361      1.00006
      7       3.4956     -0.01738
      8       3.7965     -0.00002
      9       4.5434     -0.00000
     10       4.6063     -0.00000
     11       5.5830     -0.00000
     12       5.9206     -0.00000
     13       6.3689     -0.00000
     14       7.3458     -0.00000
     15       8.0070     -0.00000
     16       8.8063      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3797      1.00000
      2      -5.4936      1.00000
      3      -4.0963      1.00000
      4      -2.2389      1.00000
      5       0.0998      1.00000
      6       2.5361      1.00006
      7       3.4956     -0.01738
      8       3.7965     -0.00002
      9       4.5434     -0.00000
     10       4.6063     -0.00000
     11       5.5830     -0.00000
     12       5.9206     -0.00000
     13       6.3689     -0.00000
     14       7.3458     -0.00000
     15       8.0070     -0.00000
     16       8.7464      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2569     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2609     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2561     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2559     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2562     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2559     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8340      1.00000
      2      -0.8090      1.00000
      3      -0.7622      1.00000
      4       0.0457      1.00000
      5       0.0666      1.00000
      6       0.1018      1.00000
      7       1.0998      1.00000
      8       1.1398      1.00000
      9       1.8143      1.00000
     10       2.6996      1.00318
     11       4.1021     -0.00000
     12       4.1138     -0.00000
     13       5.9189     -0.00000
     14       5.9733     -0.00000
     15       5.9795     -0.00000
     16       8.0295     -0.00000
 Fermi energy:         3.1509100534

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8402      1.00000
      2      -9.9721      1.00000
      3      -8.5845      1.00000
      4      -6.7544      1.00000
      5      -4.3957      1.00000
      6      -1.5953      1.00000
      7       1.4862      1.00000
      8       4.5628     -0.00000
      9       5.4035     -0.00000
     10       7.9165     -0.00000
     11       7.9504     -0.00000
     12      11.8865      0.00000
     13      12.1450      0.00000
     14      16.1025      0.00000
     15      16.1144      0.00000
     16      16.2254      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4693      1.00000
      2      -9.5999      1.00000
      3      -8.2109      1.00000
      4      -6.3768      1.00000
      5      -4.0109      1.00000
      6      -1.2191      1.00000
      7       1.8658      1.00000
      8       4.8868     -0.00000
      9       5.7132     -0.00000
     10       8.2116     -0.00000
     11       8.2423     -0.00000
     12      11.8769      0.00000
     13      12.1654      0.00000
     14      12.2664      0.00000
     15      12.9018      0.00000
     16      13.7325      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4693      1.00000
      2      -9.5999      1.00000
      3      -8.2109      1.00000
      4      -6.3768      1.00000
      5      -4.0109      1.00000
      6      -1.2191      1.00000
      7       1.8658      1.00000
      8       4.8868     -0.00000
      9       5.7132     -0.00000
     10       8.2116     -0.00000
     11       8.2423     -0.00000
     12      11.8769      0.00000
     13      12.1654      0.00000
     14      12.2664      0.00000
     15      12.9018      0.00000
     16      13.7359      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4693      1.00000
      2      -9.5999      1.00000
      3      -8.2109      1.00000
      4      -6.3768      1.00000
      5      -4.0109      1.00000
      6      -1.2191      1.00000
      7       1.8658      1.00000
      8       4.8868     -0.00000
      9       5.7132     -0.00000
     10       8.2116     -0.00000
     11       8.2423     -0.00000
     12      11.8769      0.00000
     13      12.1654      0.00000
     14      12.2664      0.00000
     15      12.9018      0.00000
     16      13.7359      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3559      1.00000
      2      -8.4826      1.00000
      3      -7.0893      1.00000
      4      -5.2441      1.00000
      5      -2.8602      1.00000
      6      -0.0958      1.00000
      7       2.9584      1.02098
      8       5.7395     -0.00000
      9       6.5920     -0.00000
     10       7.3356     -0.00000
     11       7.9435     -0.00000
     12       9.0647      0.00000
     13       9.1977      0.00000
     14       9.4144      0.00000
     15      10.7261      0.00000
     16      12.1271      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3559      1.00000
      2      -8.4826      1.00000
      3      -7.0893      1.00000
      4      -5.2441      1.00000
      5      -2.8602      1.00000
      6      -0.0958      1.00000
      7       2.9584      1.02098
      8       5.7395     -0.00000
      9       6.5920     -0.00000
     10       7.3356     -0.00000
     11       7.9435     -0.00000
     12       9.0647      0.00000
     13       9.1977      0.00000
     14       9.4144      0.00000
     15      10.7261      0.00000
     16      12.1272      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3559      1.00000
      2      -8.4826      1.00000
      3      -7.0893      1.00000
      4      -5.2441      1.00000
      5      -2.8602      1.00000
      6      -0.0958      1.00000
      7       2.9584      1.02098
      8       5.7395     -0.00000
      9       6.5920     -0.00000
     10       7.3356     -0.00000
     11       7.9435     -0.00000
     12       9.0647      0.00000
     13       9.1977      0.00000
     14       9.4144      0.00000
     15      10.7261      0.00000
     16      12.1495      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4970      1.00000
      2      -6.6166      1.00000
      3      -5.2186      1.00000
      4      -3.3622      1.00000
      5      -0.9845      1.00000
      6       1.5903      1.00000
      7       2.6001      1.00035
      8       3.5449     -0.00887
      9       4.8070     -0.00000
     10       5.0500     -0.00000
     11       6.5260     -0.00000
     12       7.5980     -0.00000
     13       8.2060     -0.00000
     14       8.6602      0.00000
     15      10.5020      0.00000
     16      10.8018      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4970      1.00000
      2      -6.6166      1.00000
      3      -5.2186      1.00000
      4      -3.3622      1.00000
      5      -0.9845      1.00000
      6       1.5903      1.00000
      7       2.6001      1.00035
      8       3.5449     -0.00887
      9       4.8070     -0.00000
     10       5.0500     -0.00000
     11       6.5260     -0.00000
     12       7.5980     -0.00000
     13       8.2060     -0.00000
     14       8.6602      0.00000
     15      10.5012      0.00000
     16      10.7975      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4970      1.00000
      2      -6.6166      1.00000
      3      -5.2186      1.00000
      4      -3.3622      1.00000
      5      -0.9845      1.00000
      6       1.5903      1.00000
      7       2.6001      1.00035
      8       3.5449     -0.00887
      9       4.8070     -0.00000
     10       5.0500     -0.00000
     11       6.5260     -0.00000
     12       7.5980     -0.00000
     13       8.2060     -0.00000
     14       8.6602      0.00000
     15      10.5013      0.00000
     16      10.7993      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.9980      1.00000
      3      -2.6158      1.00000
      4      -1.5394      1.00000
      5      -0.9524      1.00000
      6      -0.5578      1.00000
      7       0.7979      1.00000
      8       1.9562      1.00000
      9       2.8024      1.01663
     10       4.3967     -0.00000
     11       5.0470     -0.00000
     12       7.1780     -0.00000
     13       7.4725     -0.00000
     14       9.6343      0.00000
     15      10.0147      0.00000
     16      10.3414      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.9980      1.00000
      3      -2.6158      1.00000
      4      -1.5394      1.00000
      5      -0.9524      1.00000
      6      -0.5578      1.00000
      7       0.7979      1.00000
      8       1.9562      1.00000
      9       2.8024      1.01663
     10       4.3967     -0.00000
     11       5.0470     -0.00000
     12       7.1780     -0.00000
     13       7.4725     -0.00000
     14       9.6343      0.00000
     15      10.0141      0.00000
     16      10.3409      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.9980      1.00000
      3      -2.6158      1.00000
      4      -1.5394      1.00000
      5      -0.9524      1.00000
      6      -0.5578      1.00000
      7       0.7979      1.00000
      8       1.9562      1.00000
      9       2.8024      1.01663
     10       4.3967     -0.00000
     11       5.0470     -0.00000
     12       7.1780     -0.00000
     13       7.4725     -0.00000
     14       9.6343      0.00000
     15      10.0143      0.00000
     16      10.3410      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7271      1.00000
      2      -8.8552      1.00000
      3      -7.4633      1.00000
      4      -5.6216      1.00000
      5      -3.2430      1.00000
      6      -0.4682      1.00000
      7       2.6069      1.00041
      8       5.5087     -0.00000
      9       6.3245     -0.00000
     10       8.6786      0.00000
     11       8.7259      0.00000
     12       9.9279      0.00000
     13       9.9961      0.00000
     14      10.4307      0.00000
     15      10.5848      0.00000
     16      11.4298      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7271      1.00000
      2      -8.8552      1.00000
      3      -7.4633      1.00000
      4      -5.6216      1.00000
      5      -3.2430      1.00000
      6      -0.4682      1.00000
      7       2.6069      1.00041
      8       5.5087     -0.00000
      9       6.3245     -0.00000
     10       8.6786      0.00000
     11       8.7259      0.00000
     12       9.9279      0.00000
     13       9.9961      0.00000
     14      10.4307      0.00000
     15      10.5848      0.00000
     16      11.4283      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7271      1.00000
      2      -8.8552      1.00000
      3      -7.4633      1.00000
      4      -5.6216      1.00000
      5      -3.2430      1.00000
      6      -0.4682      1.00000
      7       2.6069      1.00041
      8       5.5087     -0.00000
      9       6.3245     -0.00000
     10       8.6786      0.00000
     11       8.7259      0.00000
     12       9.9279      0.00000
     13       9.9961      0.00000
     14      10.4307      0.00000
     15      10.5848      0.00000
     16      11.4269      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.1501      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.0408      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.0751      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.0043      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.1449      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2413      1.00000
      2      -7.3635      1.00000
      3      -5.9669      1.00000
      4      -4.1125      1.00000
      5      -1.7230      1.00000
      6       0.9992      1.00000
      7       3.8699     -0.00000
      8       5.1323     -0.00000
      9       6.0019     -0.00000
     10       6.8478     -0.00000
     11       7.2123     -0.00000
     12       7.6072     -0.00000
     13       8.2521     -0.00000
     14       8.6220      0.00000
     15       9.0576      0.00000
     16      10.1317      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4082      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4851     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7674      0.00000
     16       9.4079      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4851     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4089      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4852     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4075      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4851     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4118      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0059      1.00000
      2      -5.1197      1.00000
      3      -3.7239      1.00000
      4      -1.8774      1.00000
      5       0.2749      1.00000
      6       0.7520      1.00000
      7       1.7377      1.00000
      8       3.0339      0.91359
      9       3.4851     -0.01982
     10       4.8286     -0.00000
     11       6.0589     -0.00000
     12       6.8120     -0.00000
     13       7.2886     -0.00000
     14       8.1583     -0.00000
     15       8.7672      0.00000
     16       9.4107      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0065      1.00000
      3      -2.1448      1.00000
      4      -2.1301      1.00000
      5      -1.0001      1.00000
      6      -0.6095      1.00000
      7       0.9194      1.00000
      8       1.6546      1.00000
      9       3.5634     -0.00648
     10       3.7002     -0.00036
     11       5.7795     -0.00000
     12       6.2191     -0.00000
     13       6.8350     -0.00000
     14       7.6597     -0.00000
     15       8.7549      0.00000
     16       8.8906      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0065      1.00000
      3      -2.1448      1.00000
      4      -2.1301      1.00000
      5      -1.0001      1.00000
      6      -0.6095      1.00000
      7       0.9194      1.00000
      8       1.6546      1.00000
      9       3.5634     -0.00648
     10       3.7002     -0.00036
     11       5.7795     -0.00000
     12       6.2191     -0.00000
     13       6.8350     -0.00000
     14       7.6597     -0.00000
     15       8.7549      0.00000
     16       8.8895      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0065      1.00000
      3      -2.1448      1.00000
      4      -2.1301      1.00000
      5      -1.0001      1.00000
      6      -0.6095      1.00000
      7       0.9194      1.00000
      8       1.6546      1.00000
      9       3.5634     -0.00648
     10       3.7002     -0.00036
     11       5.7795     -0.00000
     12       6.2191     -0.00000
     13       6.8350     -0.00000
     14       7.6597     -0.00000
     15       8.7552      0.00000
     16       8.8909      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3797      1.00000
      2      -5.4936      1.00000
      3      -4.0963      1.00000
      4      -2.2389      1.00000
      5       0.0998      1.00000
      6       2.5361      1.00006
      7       3.4956     -0.01738
      8       3.7965     -0.00002
      9       4.5434     -0.00000
     10       4.6063     -0.00000
     11       5.5830     -0.00000
     12       5.9206     -0.00000
     13       6.3689     -0.00000
     14       7.3458     -0.00000
     15       8.0070     -0.00000
     16       8.7288      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3797      1.00000
      2      -5.4936      1.00000
      3      -4.0963      1.00000
      4      -2.2389      1.00000
      5       0.0998      1.00000
      6       2.5361      1.00006
      7       3.4956     -0.01738
      8       3.7965     -0.00002
      9       4.5434     -0.00000
     10       4.6063     -0.00000
     11       5.5830     -0.00000
     12       5.9206     -0.00000
     13       6.3689     -0.00000
     14       7.3458     -0.00000
     15       8.0070     -0.00000
     16       8.7302      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3797      1.00000
      2      -5.4936      1.00000
      3      -4.0963      1.00000
      4      -2.2389      1.00000
      5       0.0998      1.00000
      6       2.5361      1.00006
      7       3.4956     -0.01738
      8       3.7965     -0.00002
      9       4.5434     -0.00000
     10       4.6063     -0.00000
     11       5.5830     -0.00000
     12       5.9206     -0.00000
     13       6.3689     -0.00000
     14       7.3458     -0.00000
     15       8.0070     -0.00000
     16       8.7285      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2765     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2559     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2560     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2562     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2564     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7659      1.00000
      2      -2.8743      1.00000
      3      -1.5051      1.00000
      4      -0.4361      1.00000
      5       0.1394      1.00000
      6       0.5311      1.00000
      7       1.8606      1.00000
      8       2.5835      1.00023
      9       2.9919      0.98817
     10       3.5353     -0.01036
     11       4.1853     -0.00000
     12       5.3203     -0.00000
     13       5.5919     -0.00000
     14       6.3800     -0.00000
     15       7.0890     -0.00000
     16       8.2560     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8340      1.00000
      2      -0.8090      1.00000
      3      -0.7622      1.00000
      4       0.0457      1.00000
      5       0.0666      1.00000
      6       0.1018      1.00000
      7       1.0998      1.00000
      8       1.1398      1.00000
      9       1.8143      1.00000
     10       2.6996      1.00318
     11       4.1021     -0.00000
     12       4.1138     -0.00000
     13       5.9189     -0.00000
     14       5.9733     -0.00000
     15       5.9795     -0.00000
     16       8.0172     -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
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.493   0.000  -0.003  -0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.091 -62.005  -0.000  -0.058  -0.000   0.000  -0.027   0.000
-62.005  33.118   0.000   0.022   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.058   0.022  -0.000   1.722  -0.000   0.000  -0.264   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
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    125.1041: real time    125.9740
    FORNL :  cpu time      0.4301: real time      0.4351
    FORCOR:  cpu time      1.9680: real time      1.9789
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.527E-05 0.600E-06 0.181E+03   0.436E-13 0.277E-13 -.180E+03   0.573E-05 -.161E-05 -.131E+01
   -.964E-06 0.325E-05 0.896E+02   -.192E-14 -.113E-15 -.896E+02   0.965E-06 -.329E-05 0.105E+00
   0.300E-05 0.818E-05 -.176E+01   -.136E-12 -.792E-13 0.157E+01   -.197E-05 -.112E-04 0.200E+00
   -.306E-05 0.380E-05 -.909E+02   0.129E-12 0.773E-13 0.909E+02   0.240E-05 -.438E-05 0.592E-01
   -.103E-05 0.443E-05 -.178E+03   -.448E-13 -.226E-13 0.177E+03   0.155E-05 -.629E-05 0.941E+00
 -----------------------------------------------------------------------------------------------
   -.832E-05 0.212E-04 0.263E-02   -.971E-14 0.313E-14 0.000E+00   0.868E-05 -.268E-04 -.597E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.138961
      0.00000      0.00000      2.33311        -0.000000      0.000001      0.101071
      1.42873      0.82488      4.66720         0.000000     -0.000002      0.014524
      2.85746      1.64976      7.03474        -0.000000      0.000001      0.014329
      0.00000      0.00000      9.43922         0.000000     -0.000001      0.009037
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000006     -0.003265


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80662385 eV

  energy  without entropy=      -13.81434130  energy(sigma->0) =      -13.80919633
 
 d Force = 0.3664176E-04[ 0.370E-04, 0.363E-04]  d Energy = 0.3924822E-04-0.261E-05
 d Force = 0.2716927E+00[ 0.272E+00, 0.272E+00]  d Ewald  = 0.2716927E+00-0.370E-09


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


    POTLOK:  cpu time      1.9711: real time      1.9820


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.240E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5078
 eigenvalue spectrum of G is  0.5078


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


    WAVPRE:  cpu time      0.0060: real time      0.0527
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0494: real time      0.0497
    POTLOK:  cpu time      1.9715: real time      1.9833
    EDDIAG:  cpu time    180.6449: real time    182.0867
    CHARGE:  cpu time      0.1721: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   2511.3543: real time   2533.3239


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


    POTLOK:  cpu time      0.7231: real time      0.7287
    SETDIJ:  cpu time      1.2396: real time      1.2446
    TRIAL :  cpu time    181.5239: real time    183.0280
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    183.6678: real time    185.1849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3634141E-04  (-0.1793702E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0013907 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.39701956
  -Hartree energ DENC   =      -682.34130796
  -exchange      EXHF   =        33.17773106
  -V(xc)+E(xc)   XCENC  =       -83.58044862
  PAW double counting   =    101130.31941447  -101029.35834510
  entropy T*S    EENTRO =         0.00774077
  eigenvalues    EBANDS =       -35.00976456
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80657955 eV

  energy without entropy =      -13.81432032  energy(sigma->0) =      -13.80915981
  exchange ACFDT corr.  =         0.00050353  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7276
    SETDIJ:  cpu time      1.2400: real time      1.2451
    TRIAL :  cpu time    181.1182: real time    182.6285
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.2554: real time    184.7784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3357374E-05  (-0.2205969E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0013899 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.39701956
  -Hartree energ DENC   =      -682.37372166
  -exchange      EXHF   =        33.17790151
  -V(xc)+E(xc)   XCENC  =       -83.58039430
  PAW double counting   =    101131.57986413  -101030.61878819
  entropy T*S    EENTRO =         0.00774231
  eigenvalues    EBANDS =       -34.97758898
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658291 eV

  energy without entropy =      -13.81432522  energy(sigma->0) =      -13.80916368
  exchange ACFDT corr.  =         0.00050558  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2430: real time      1.2482
    TRIAL :  cpu time    181.1226: real time    182.6188
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.6978: real time    182.1617
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    363.9603: real time    366.9327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7883369E-05  (-0.8986956E-05)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0013889 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.39701956
  -Hartree energ DENC   =      -682.38792664
  -exchange      EXHF   =        33.17803515
  -V(xc)+E(xc)   XCENC  =       -83.58035910
  PAW double counting   =    101132.54729745  -101031.58620731
  entropy T*S    EENTRO =         0.00773816
  eigenvalues    EBANDS =       -34.96353863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80659079 eV

  energy without entropy =      -13.81432895  energy(sigma->0) =      -13.80917018
  exchange ACFDT corr.  =         0.00050586  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8256


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8352       2 -69.8376       3 -69.7561       4 -69.8839       5 -69.8514
 
 
 
 E-fermi :   3.1506     XC(G=0):  -5.1322     alpha+bet : -8.9779

 Fermi energy:         3.1506317563

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8393      1.00000
      2      -9.9718      1.00000
      3      -8.5844      1.00000
      4      -6.7545      1.00000
      5      -4.3947      1.00000
      6      -1.5949      1.00000
      7       1.4872      1.00000
      8       4.5633     -0.00000
      9       5.4029     -0.00000
     10       7.9162     -0.00000
     11       7.9504     -0.00000
     12      11.8863      0.00000
     13      12.1453      0.00000
     14      16.1066      0.00000
     15      16.1195      0.00000
     16      16.1243      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4684      1.00000
      2      -9.5996      1.00000
      3      -8.2107      1.00000
      4      -6.3769      1.00000
      5      -4.0100      1.00000
      6      -1.2186      1.00000
      7       1.8667      1.00000
      8       4.8872     -0.00000
      9       5.7126     -0.00000
     10       8.2113     -0.00000
     11       8.2423     -0.00000
     12      11.8773      0.00000
     13      12.1658      0.00000
     14      12.2664      0.00000
     15      12.9022      0.00000
     16      13.7574      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4684      1.00000
      2      -9.5996      1.00000
      3      -8.2107      1.00000
      4      -6.3769      1.00000
      5      -4.0100      1.00000
      6      -1.2186      1.00000
      7       1.8667      1.00000
      8       4.8872     -0.00000
      9       5.7126     -0.00000
     10       8.2113     -0.00000
     11       8.2423     -0.00000
     12      11.8773      0.00000
     13      12.1658      0.00000
     14      12.2664      0.00000
     15      12.9022      0.00000
     16      13.7829      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4684      1.00000
      2      -9.5996      1.00000
      3      -8.2107      1.00000
      4      -6.3769      1.00000
      5      -4.0100      1.00000
      6      -1.2186      1.00000
      7       1.8667      1.00000
      8       4.8872     -0.00000
      9       5.7126     -0.00000
     10       8.2113     -0.00000
     11       8.2423     -0.00000
     12      11.8773      0.00000
     13      12.1658      0.00000
     14      12.2664      0.00000
     15      12.9022      0.00000
     16      13.7328      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3550      1.00000
      2      -8.4823      1.00000
      3      -7.0892      1.00000
      4      -5.2442      1.00000
      5      -2.8593      1.00000
      6      -0.0953      1.00000
      7       2.9593      1.02062
      8       5.7399     -0.00000
      9       6.5914     -0.00000
     10       7.3362     -0.00000
     11       7.9440     -0.00000
     12       9.0646      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7260      0.00000
     16      12.1608      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3550      1.00000
      2      -8.4823      1.00000
      3      -7.0892      1.00000
      4      -5.2442      1.00000
      5      -2.8593      1.00000
      6      -0.0953      1.00000
      7       2.9593      1.02062
      8       5.7399     -0.00000
      9       6.5914     -0.00000
     10       7.3362     -0.00000
     11       7.9440     -0.00000
     12       9.0646      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7260      0.00000
     16      12.1276      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3550      1.00000
      2      -8.4823      1.00000
      3      -7.0892      1.00000
      4      -5.2442      1.00000
      5      -2.8593      1.00000
      6      -0.0953      1.00000
      7       2.9593      1.02062
      8       5.7399     -0.00000
      9       6.5914     -0.00000
     10       7.3362     -0.00000
     11       7.9440     -0.00000
     12       9.0646      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7260      0.00000
     16      12.1270      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4961      1.00000
      2      -6.6163      1.00000
      3      -5.2184      1.00000
      4      -3.3623      1.00000
      5      -0.9835      1.00000
      6       1.5909      1.00000
      7       2.6008      1.00034
      8       3.5452     -0.00888
      9       4.8071     -0.00000
     10       5.0511     -0.00000
     11       6.5259     -0.00000
     12       7.5984     -0.00000
     13       8.2054     -0.00000
     14       8.6611      0.00000
     15      10.5011      0.00000
     16      10.7964      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4961      1.00000
      2      -6.6163      1.00000
      3      -5.2184      1.00000
      4      -3.3623      1.00000
      5      -0.9835      1.00000
      6       1.5909      1.00000
      7       2.6008      1.00034
      8       3.5452     -0.00888
      9       4.8071     -0.00000
     10       5.0511     -0.00000
     11       6.5259     -0.00000
     12       7.5984     -0.00000
     13       8.2054     -0.00000
     14       8.6611      0.00000
     15      10.5009      0.00000
     16      10.7943      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4961      1.00000
      2      -6.6163      1.00000
      3      -5.2184      1.00000
      4      -3.3623      1.00000
      5      -0.9835      1.00000
      6       1.5909      1.00000
      7       2.6008      1.00034
      8       3.5452     -0.00888
      9       4.8071     -0.00000
     10       5.0511     -0.00000
     11       6.5259     -0.00000
     12       7.5984     -0.00000
     13       8.2054     -0.00000
     14       8.6611      0.00000
     15      10.5017      0.00000
     16      10.8036      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8839      1.00000
      2      -3.9977      1.00000
      3      -2.6157      1.00000
      4      -1.5385      1.00000
      5      -0.9524      1.00000
      6      -0.5576      1.00000
      7       0.7980      1.00000
      8       1.9569      1.00000
      9       2.8025      1.01657
     10       4.3972     -0.00000
     11       5.0479     -0.00000
     12       7.1787     -0.00000
     13       7.4732     -0.00000
     14       9.6347      0.00000
     15      10.0146      0.00000
     16      10.3404      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8839      1.00000
      2      -3.9977      1.00000
      3      -2.6157      1.00000
      4      -1.5385      1.00000
      5      -0.9524      1.00000
      6      -0.5576      1.00000
      7       0.7980      1.00000
      8       1.9569      1.00000
      9       2.8025      1.01657
     10       4.3972     -0.00000
     11       5.0479     -0.00000
     12       7.1787     -0.00000
     13       7.4732     -0.00000
     14       9.6347      0.00000
     15      10.0146      0.00000
     16      10.3403      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8839      1.00000
      2      -3.9977      1.00000
      3      -2.6157      1.00000
      4      -1.5385      1.00000
      5      -0.9524      1.00000
      6      -0.5576      1.00000
      7       0.7980      1.00000
      8       1.9569      1.00000
      9       2.8025      1.01657
     10       4.3972     -0.00000
     11       5.0479     -0.00000
     12       7.1787     -0.00000
     13       7.4732     -0.00000
     14       9.6347      0.00000
     15      10.0144      0.00000
     16      10.3409      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7262      1.00000
      2      -8.8549      1.00000
      3      -7.4631      1.00000
      4      -5.6217      1.00000
      5      -3.2421      1.00000
      6      -0.4678      1.00000
      7       2.6079      1.00041
      8       5.5092     -0.00000
      9       6.3239     -0.00000
     10       8.6787      0.00000
     11       8.7256      0.00000
     12       9.9289      0.00000
     13       9.9971      0.00000
     14      10.4308      0.00000
     15      10.5851      0.00000
     16      11.4273      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7262      1.00000
      2      -8.8549      1.00000
      3      -7.4631      1.00000
      4      -5.6217      1.00000
      5      -3.2421      1.00000
      6      -0.4678      1.00000
      7       2.6079      1.00041
      8       5.5092     -0.00000
      9       6.3239     -0.00000
     10       8.6787      0.00000
     11       8.7256      0.00000
     12       9.9289      0.00000
     13       9.9971      0.00000
     14      10.4308      0.00000
     15      10.5851      0.00000
     16      11.4272      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7262      1.00000
      2      -8.8549      1.00000
      3      -7.4631      1.00000
      4      -5.6217      1.00000
      5      -3.2421      1.00000
      6      -0.4678      1.00000
      7       2.6079      1.00041
      8       5.5092     -0.00000
      9       6.3239     -0.00000
     10       8.6787      0.00000
     11       8.7256      0.00000
     12       9.9289      0.00000
     13       9.9971      0.00000
     14      10.4308      0.00000
     15      10.5851      0.00000
     16      11.4643      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.1476      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16       9.9945      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16       9.9754      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.0327      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16       9.9952      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16       9.9915      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4075      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4079      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7679      0.00000
     16       9.4099      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4124      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7681      0.00000
     16       9.4095      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4122      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0289      1.00000
      2      -3.0057      1.00000
      3      -2.1444      1.00000
      4      -2.1299      1.00000
      5      -0.9999      1.00000
      6      -0.6095      1.00000
      7       0.9191      1.00000
      8       1.6546      1.00000
      9       3.5641     -0.00645
     10       3.7015     -0.00035
     11       5.7799     -0.00000
     12       6.2197     -0.00000
     13       6.8355     -0.00000
     14       7.6599     -0.00000
     15       8.7564      0.00000
     16       8.8895      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0289      1.00000
      2      -3.0057      1.00000
      3      -2.1444      1.00000
      4      -2.1299      1.00000
      5      -0.9999      1.00000
      6      -0.6095      1.00000
      7       0.9191      1.00000
      8       1.6546      1.00000
      9       3.5641     -0.00645
     10       3.7015     -0.00035
     11       5.7799     -0.00000
     12       6.2197     -0.00000
     13       6.8355     -0.00000
     14       7.6599     -0.00000
     15       8.7564      0.00000
     16       8.8895      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0289      1.00000
      2      -3.0057      1.00000
      3      -2.1444      1.00000
      4      -2.1299      1.00000
      5      -0.9999      1.00000
      6      -0.6095      1.00000
      7       0.9191      1.00000
      8       1.6546      1.00000
      9       3.5641     -0.00645
     10       3.7015     -0.00035
     11       5.7799     -0.00000
     12       6.2197     -0.00000
     13       6.8355     -0.00000
     14       7.6599     -0.00000
     15       8.7564      0.00000
     16       8.8901      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3788      1.00000
      2      -5.4934      1.00000
      3      -4.0961      1.00000
      4      -2.2390      1.00000
      5       0.1007      1.00000
      6       2.5367      1.00006
      7       3.4963     -0.01760
      8       3.7971     -0.00002
      9       4.5436     -0.00000
     10       4.6067     -0.00000
     11       5.5832     -0.00000
     12       5.9205     -0.00000
     13       6.3701     -0.00000
     14       7.3456     -0.00000
     15       8.0069     -0.00000
     16       8.7290      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3788      1.00000
      2      -5.4934      1.00000
      3      -4.0961      1.00000
      4      -2.2390      1.00000
      5       0.1007      1.00000
      6       2.5367      1.00006
      7       3.4963     -0.01760
      8       3.7971     -0.00002
      9       4.5436     -0.00000
     10       4.6067     -0.00000
     11       5.5832     -0.00000
     12       5.9205     -0.00000
     13       6.3701     -0.00000
     14       7.3456     -0.00000
     15       8.0069     -0.00000
     16       8.7980      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3788      1.00000
      2      -5.4934      1.00000
      3      -4.0961      1.00000
      4      -2.2390      1.00000
      5       0.1007      1.00000
      6       2.5367      1.00006
      7       3.4963     -0.01760
      8       3.7971     -0.00002
      9       4.5436     -0.00000
     10       4.6067     -0.00000
     11       5.5832     -0.00000
     12       5.9205     -0.00000
     13       6.3701     -0.00000
     14       7.3456     -0.00000
     15       8.0069     -0.00000
     16       8.7445      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2574     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2612     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2567     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2565     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2568     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2566     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8327      1.00000
      2      -0.8084      1.00000
      3      -0.7615      1.00000
      4       0.0460      1.00000
      5       0.0673      1.00000
      6       0.1018      1.00000
      7       1.1003      1.00000
      8       1.1398      1.00000
      9       1.8141      1.00000
     10       2.6992      1.00317
     11       4.1012     -0.00000
     12       4.1146     -0.00000
     13       5.9191     -0.00000
     14       5.9744     -0.00000
     15       5.9811     -0.00000
     16       8.0297     -0.00000
 Fermi energy:         3.1506317563

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8393      1.00000
      2      -9.9718      1.00000
      3      -8.5844      1.00000
      4      -6.7545      1.00000
      5      -4.3947      1.00000
      6      -1.5949      1.00000
      7       1.4872      1.00000
      8       4.5633     -0.00000
      9       5.4029     -0.00000
     10       7.9162     -0.00000
     11       7.9504     -0.00000
     12      11.8863      0.00000
     13      12.1453      0.00000
     14      16.1035      0.00000
     15      16.1151      0.00000
     16      16.2215      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4684      1.00000
      2      -9.5996      1.00000
      3      -8.2107      1.00000
      4      -6.3769      1.00000
      5      -4.0100      1.00000
      6      -1.2186      1.00000
      7       1.8668      1.00000
      8       4.8872     -0.00000
      9       5.7126     -0.00000
     10       8.2113     -0.00000
     11       8.2423     -0.00000
     12      11.8773      0.00000
     13      12.1658      0.00000
     14      12.2664      0.00000
     15      12.9022      0.00000
     16      13.7327      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4684      1.00000
      2      -9.5996      1.00000
      3      -8.2107      1.00000
      4      -6.3769      1.00000
      5      -4.0100      1.00000
      6      -1.2186      1.00000
      7       1.8668      1.00000
      8       4.8872     -0.00000
      9       5.7126     -0.00000
     10       8.2113     -0.00000
     11       8.2423     -0.00000
     12      11.8773      0.00000
     13      12.1658      0.00000
     14      12.2664      0.00000
     15      12.9022      0.00000
     16      13.7361      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4684      1.00000
      2      -9.5996      1.00000
      3      -8.2107      1.00000
      4      -6.3769      1.00000
      5      -4.0100      1.00000
      6      -1.2186      1.00000
      7       1.8668      1.00000
      8       4.8872     -0.00000
      9       5.7126     -0.00000
     10       8.2113     -0.00000
     11       8.2423     -0.00000
     12      11.8773      0.00000
     13      12.1658      0.00000
     14      12.2664      0.00000
     15      12.9022      0.00000
     16      13.7361      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3550      1.00000
      2      -8.4823      1.00000
      3      -7.0892      1.00000
      4      -5.2442      1.00000
      5      -2.8593      1.00000
      6      -0.0953      1.00000
      7       2.9593      1.02061
      8       5.7399     -0.00000
      9       6.5914     -0.00000
     10       7.3362     -0.00000
     11       7.9440     -0.00000
     12       9.0646      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7260      0.00000
     16      12.1280      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3550      1.00000
      2      -8.4823      1.00000
      3      -7.0892      1.00000
      4      -5.2442      1.00000
      5      -2.8593      1.00000
      6      -0.0953      1.00000
      7       2.9593      1.02061
      8       5.7399     -0.00000
      9       6.5914     -0.00000
     10       7.3362     -0.00000
     11       7.9440     -0.00000
     12       9.0646      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7260      0.00000
     16      12.1281      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3550      1.00000
      2      -8.4823      1.00000
      3      -7.0892      1.00000
      4      -5.2442      1.00000
      5      -2.8593      1.00000
      6      -0.0953      1.00000
      7       2.9593      1.02061
      8       5.7399     -0.00000
      9       6.5914     -0.00000
     10       7.3362     -0.00000
     11       7.9440     -0.00000
     12       9.0646      0.00000
     13       9.1977      0.00000
     14       9.4145      0.00000
     15      10.7260      0.00000
     16      12.1496      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4961      1.00000
      2      -6.6163      1.00000
      3      -5.2184      1.00000
      4      -3.3623      1.00000
      5      -0.9835      1.00000
      6       1.5909      1.00000
      7       2.6008      1.00034
      8       3.5452     -0.00888
      9       4.8071     -0.00000
     10       5.0511     -0.00000
     11       6.5259     -0.00000
     12       7.5984     -0.00000
     13       8.2054     -0.00000
     14       8.6611      0.00000
     15      10.5019      0.00000
     16      10.8016      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4961      1.00000
      2      -6.6163      1.00000
      3      -5.2184      1.00000
      4      -3.3623      1.00000
      5      -0.9835      1.00000
      6       1.5909      1.00000
      7       2.6008      1.00034
      8       3.5452     -0.00888
      9       4.8071     -0.00000
     10       5.0511     -0.00000
     11       6.5259     -0.00000
     12       7.5983     -0.00000
     13       8.2054     -0.00000
     14       8.6611      0.00000
     15      10.5011      0.00000
     16      10.7974      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4961      1.00000
      2      -6.6163      1.00000
      3      -5.2184      1.00000
      4      -3.3623      1.00000
      5      -0.9835      1.00000
      6       1.5909      1.00000
      7       2.6008      1.00034
      8       3.5452     -0.00888
      9       4.8071     -0.00000
     10       5.0511     -0.00000
     11       6.5259     -0.00000
     12       7.5983     -0.00000
     13       8.2054     -0.00000
     14       8.6611      0.00000
     15      10.5012      0.00000
     16      10.7991      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8839      1.00000
      2      -3.9977      1.00000
      3      -2.6157      1.00000
      4      -1.5385      1.00000
      5      -0.9524      1.00000
      6      -0.5576      1.00000
      7       0.7980      1.00000
      8       1.9569      1.00000
      9       2.8025      1.01657
     10       4.3972     -0.00000
     11       5.0479     -0.00000
     12       7.1787     -0.00000
     13       7.4732     -0.00000
     14       9.6347      0.00000
     15      10.0153      0.00000
     16      10.3408      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8839      1.00000
      2      -3.9977      1.00000
      3      -2.6157      1.00000
      4      -1.5385      1.00000
      5      -0.9524      1.00000
      6      -0.5576      1.00000
      7       0.7980      1.00000
      8       1.9569      1.00000
      9       2.8025      1.01657
     10       4.3972     -0.00000
     11       5.0479     -0.00000
     12       7.1787     -0.00000
     13       7.4732     -0.00000
     14       9.6347      0.00000
     15      10.0147      0.00000
     16      10.3403      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8839      1.00000
      2      -3.9977      1.00000
      3      -2.6157      1.00000
      4      -1.5385      1.00000
      5      -0.9524      1.00000
      6      -0.5576      1.00000
      7       0.7980      1.00000
      8       1.9569      1.00000
      9       2.8025      1.01657
     10       4.3972     -0.00000
     11       5.0479     -0.00000
     12       7.1787     -0.00000
     13       7.4732     -0.00000
     14       9.6347      0.00000
     15      10.0149      0.00000
     16      10.3404      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7262      1.00000
      2      -8.8549      1.00000
      3      -7.4631      1.00000
      4      -5.6217      1.00000
      5      -3.2421      1.00000
      6      -0.4678      1.00000
      7       2.6079      1.00041
      8       5.5091     -0.00000
      9       6.3239     -0.00000
     10       8.6787      0.00000
     11       8.7256      0.00000
     12       9.9289      0.00000
     13       9.9971      0.00000
     14      10.4308      0.00000
     15      10.5851      0.00000
     16      11.4297      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7262      1.00000
      2      -8.8549      1.00000
      3      -7.4631      1.00000
      4      -5.6217      1.00000
      5      -3.2421      1.00000
      6      -0.4678      1.00000
      7       2.6079      1.00041
      8       5.5091     -0.00000
      9       6.3239     -0.00000
     10       8.6787      0.00000
     11       8.7256      0.00000
     12       9.9289      0.00000
     13       9.9971      0.00000
     14      10.4308      0.00000
     15      10.5851      0.00000
     16      11.4283      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7262      1.00000
      2      -8.8549      1.00000
      3      -7.4631      1.00000
      4      -5.6217      1.00000
      5      -3.2421      1.00000
      6      -0.4678      1.00000
      7       2.6079      1.00041
      8       5.5091     -0.00000
      9       6.3239     -0.00000
     10       8.6787      0.00000
     11       8.7256      0.00000
     12       9.9289      0.00000
     13       9.9971      0.00000
     14      10.4308      0.00000
     15      10.5851      0.00000
     16      11.4269      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.1495      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.0385      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.0729      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.0029      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.1443      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2404      1.00000
      2      -7.3632      1.00000
      3      -5.9667      1.00000
      4      -4.1126      1.00000
      5      -1.7220      1.00000
      6       0.9997      1.00000
      7       3.8708     -0.00000
      8       5.1330     -0.00000
      9       6.0023     -0.00000
     10       6.8484     -0.00000
     11       7.2124     -0.00000
     12       7.6067     -0.00000
     13       8.2527     -0.00000
     14       8.6220      0.00000
     15       9.0580      0.00000
     16      10.1307      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91370
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4077      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91370
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7681      0.00000
     16       9.4078      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4084      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4072      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91369
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7678      0.00000
     16       9.4111      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0050      1.00000
      2      -5.1194      1.00000
      3      -3.7238      1.00000
      4      -1.8775      1.00000
      5       0.2759      1.00000
      6       0.7527      1.00000
      7       1.7380      1.00000
      8       3.0340      0.91370
      9       3.4857     -0.01984
     10       4.8286     -0.00000
     11       6.0597     -0.00000
     12       6.8129     -0.00000
     13       7.2892     -0.00000
     14       8.1587     -0.00000
     15       8.7679      0.00000
     16       9.4100      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0289      1.00000
      2      -3.0057      1.00000
      3      -2.1444      1.00000
      4      -2.1299      1.00000
      5      -0.9999      1.00000
      6      -0.6095      1.00000
      7       0.9191      1.00000
      8       1.6546      1.00000
      9       3.5641     -0.00645
     10       3.7015     -0.00035
     11       5.7799     -0.00000
     12       6.2197     -0.00000
     13       6.8355     -0.00000
     14       7.6599     -0.00000
     15       8.7564      0.00000
     16       8.8905      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0289      1.00000
      2      -3.0057      1.00000
      3      -2.1444      1.00000
      4      -2.1299      1.00000
      5      -0.9999      1.00000
      6      -0.6095      1.00000
      7       0.9191      1.00000
      8       1.6546      1.00000
      9       3.5641     -0.00645
     10       3.7015     -0.00035
     11       5.7799     -0.00000
     12       6.2197     -0.00000
     13       6.8355     -0.00000
     14       7.6599     -0.00000
     15       8.7564      0.00000
     16       8.8895      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0289      1.00000
      2      -3.0057      1.00000
      3      -2.1444      1.00000
      4      -2.1299      1.00000
      5      -0.9999      1.00000
      6      -0.6095      1.00000
      7       0.9191      1.00000
      8       1.6546      1.00000
      9       3.5641     -0.00645
     10       3.7015     -0.00035
     11       5.7799     -0.00000
     12       6.2197     -0.00000
     13       6.8355     -0.00000
     14       7.6599     -0.00000
     15       8.7566      0.00000
     16       8.8908      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3788      1.00000
      2      -5.4934      1.00000
      3      -4.0961      1.00000
      4      -2.2390      1.00000
      5       0.1007      1.00000
      6       2.5367      1.00006
      7       3.4963     -0.01760
      8       3.7971     -0.00002
      9       4.5436     -0.00000
     10       4.6067     -0.00000
     11       5.5832     -0.00000
     12       5.9205     -0.00000
     13       6.3701     -0.00000
     14       7.3456     -0.00000
     15       8.0069     -0.00000
     16       8.7292      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3788      1.00000
      2      -5.4934      1.00000
      3      -4.0961      1.00000
      4      -2.2390      1.00000
      5       0.1007      1.00000
      6       2.5367      1.00006
      7       3.4963     -0.01760
      8       3.7971     -0.00002
      9       4.5436     -0.00000
     10       4.6067     -0.00000
     11       5.5832     -0.00000
     12       5.9205     -0.00000
     13       6.3701     -0.00000
     14       7.3456     -0.00000
     15       8.0069     -0.00000
     16       8.7304      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3788      1.00000
      2      -5.4934      1.00000
      3      -4.0961      1.00000
      4      -2.2390      1.00000
      5       0.1007      1.00000
      6       2.5367      1.00006
      7       3.4963     -0.01760
      8       3.7971     -0.00002
      9       4.5436     -0.00000
     10       4.6067     -0.00000
     11       5.5832     -0.00000
     12       5.9205     -0.00000
     13       6.3701     -0.00000
     14       7.3456     -0.00000
     15       8.0069     -0.00000
     16       8.7290      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2762     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98847
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2565     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2566     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98846
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2569     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98847
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2570     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -2.8740      1.00000
      3      -1.5049      1.00000
      4      -0.4352      1.00000
      5       0.1395      1.00000
      6       0.5312      1.00000
      7       1.8607      1.00000
      8       2.5844      1.00023
      9       2.9923      0.98847
     10       3.5353     -0.01041
     11       4.1858     -0.00000
     12       5.3203     -0.00000
     13       5.5924     -0.00000
     14       6.3807     -0.00000
     15       7.0891     -0.00000
     16       8.2566     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8327      1.00000
      2      -0.8084      1.00000
      3      -0.7615      1.00000
      4       0.0460      1.00000
      5       0.0673      1.00000
      6       0.1018      1.00000
      7       1.1003      1.00000
      8       1.1398      1.00000
      9       1.8141      1.00000
     10       2.6992      1.00317
     11       4.1012     -0.00000
     12       4.1146     -0.00000
     13       5.9191     -0.00000
     14       5.9744     -0.00000
     15       5.9811     -0.00000
     16       8.0172     -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
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.002  -0.000   0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.004  -0.000   0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.093 -62.006  -0.000  -0.058  -0.000   0.000  -0.027   0.000
-62.006  33.118   0.000   0.022   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.058   0.022  -0.000   1.722  -0.000   0.000  -0.264   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
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    125.4020: real time    126.2771
    FORNL :  cpu time      0.4285: real time      0.4350
    FORCOR:  cpu time      1.9638: real time      1.9747
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.433E-05 0.140E-05 0.181E+03   0.439E-13 0.278E-13 -.180E+03   0.459E-05 -.180E-05 -.131E+01
   -.187E-05 0.293E-05 0.897E+02   -.494E-14 -.201E-14 -.897E+02   0.248E-05 -.220E-05 0.101E+00
   0.970E-05 0.186E-05 -.178E+01   -.127E-12 -.737E-13 0.159E+01   -.103E-04 -.255E-05 0.218E+00
   -.311E-05 0.584E-05 -.909E+02   0.118E-12 0.742E-13 0.909E+02   0.147E-05 -.522E-05 0.741E-01
   -.218E-05 -.560E-05 -.178E+03   -.395E-13 -.231E-13 0.177E+03   0.279E-05 0.497E-05 0.954E+00
 -----------------------------------------------------------------------------------------------
   -.256E-05 0.619E-05 -.193E-01   -.971E-14 0.313E-14 0.284E-13   0.977E-06 -.680E-05 0.358E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.142736
      0.00000      0.00000      2.33311         0.000001      0.000001      0.093662
      1.42873      0.82488      4.66652        -0.000001     -0.000001      0.019193
      2.85746      1.64976      7.03403        -0.000001      0.000001      0.018616
      0.00000      0.00000      9.43858         0.000001     -0.000001      0.011265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.019147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80659079 eV

  energy  without entropy=      -13.81432895  energy(sigma->0) =      -13.80917018
 
 d Force =-0.2959630E-04[-0.334E-04,-0.258E-04]  d Energy =-0.3305502E-04 0.346E-05
 d Force =-0.1783242E+00[-0.178E+00,-0.178E+00]  d Ewald  =-0.1783242E+00 0.145E-09


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


    POTLOK:  cpu time      1.9659: real time      1.9769


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.406E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1359
 eigenvalue spectrum of G is  0.0223  6.2494


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


    WAVPRE:  cpu time      0.0060: real time      0.0600
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0496: real time      0.0498
    POTLOK:  cpu time      1.9665: real time      1.9782
    EDDIAG:  cpu time    180.8006: real time    182.2626
    CHARGE:  cpu time      0.1722: real time      0.1736
 writing wavefunctions
     LOOP+:  cpu time   1044.1641: real time   1054.5253


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


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2461: real time      1.2516
    TRIAL :  cpu time    180.8022: real time    182.3126
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.9528: real time    184.4766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3455729E-03  (-0.5711563E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0014065 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.63510485
  -exchange      EXHF   =        33.17527741
  -V(xc)+E(xc)   XCENC  =       -83.58118727
  PAW double counting   =    101104.85279628  -101003.89138504
  entropy T*S    EENTRO =         0.00762295
  eigenvalues    EBANDS =       -34.81599804
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80623734 eV

  energy without entropy =      -13.81386028  energy(sigma->0) =      -13.80877832
  exchange ACFDT corr.  =         0.00046262  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7276
    SETDIJ:  cpu time      1.2454: real time      1.2508
    TRIAL :  cpu time    181.3416: real time    182.8635
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.4842: real time    185.0188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3562057E-04  (-0.7761222E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014071 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.51432436
  -exchange      EXHF   =        33.17467887
  -V(xc)+E(xc)   XCENC  =       -83.58140598
  PAW double counting   =    101102.49320345  -101001.53176761
  entropy T*S    EENTRO =         0.00762971
  eigenvalues    EBANDS =       -34.93600175
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80627296 eV

  energy without entropy =      -13.81390267  energy(sigma->0) =      -13.80881619
  exchange ACFDT corr.  =         0.00045570  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7278
    SETDIJ:  cpu time      1.2506: real time      1.2558
    TRIAL :  cpu time    181.3803: real time    182.9111
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.5277: real time    185.0714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2291235E-03  (-0.3025942E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0014092 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.44841402
  -exchange      EXHF   =        33.17397600
  -V(xc)+E(xc)   XCENC  =       -83.58161820
  PAW double counting   =    101100.34229673  -100999.38084854
  entropy T*S    EENTRO =         0.00764191
  eigenvalues    EBANDS =       -35.00124524
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80650208 eV

  energy without entropy =      -13.81414399  energy(sigma->0) =      -13.80904938
  exchange ACFDT corr.  =         0.00045658  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7209: real time      0.7265
    SETDIJ:  cpu time      1.2466: real time      1.2519
    TRIAL :  cpu time    180.7637: real time    182.2770
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    182.9063: real time    184.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1524874E-03  (-0.4217166E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0014116 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.47559348
  -exchange      EXHF   =        33.17382870
  -V(xc)+E(xc)   XCENC  =       -83.58167364
  PAW double counting   =    101101.54309787  -101000.58169284
  entropy T*S    EENTRO =         0.00765437
  eigenvalues    EBANDS =       -34.97398456
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80665457 eV

  energy without entropy =      -13.81430893  energy(sigma->0) =      -13.80920602
  exchange ACFDT corr.  =         0.00046434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7277
    SETDIJ:  cpu time      1.2484: real time      1.2542
    TRIAL :  cpu time    181.2214: real time    182.7397
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.3668: real time    184.8981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2930471E-04  (-0.5136924E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014129 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.50988105
  -exchange      EXHF   =        33.17385059
  -V(xc)+E(xc)   XCENC  =       -83.58166555
  PAW double counting   =    101103.29478470  -101002.33339716
  entropy T*S    EENTRO =         0.00765894
  eigenvalues    EBANDS =       -34.93975124
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80668387 eV

  energy without entropy =      -13.81434281  energy(sigma->0) =      -13.80923685
  exchange ACFDT corr.  =         0.00047090  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7268
    SETDIJ:  cpu time      1.2492: real time      1.2547
    TRIAL :  cpu time    181.2403: real time    182.7522
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.3854: real time    184.9101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6869173E-05  (-0.5393649E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014131 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.50823496
  -exchange      EXHF   =        33.17385579
  -V(xc)+E(xc)   XCENC  =       -83.58165977
  PAW double counting   =    101105.38779097  -101004.42642617
  entropy T*S    EENTRO =         0.00765652
  eigenvalues    EBANDS =       -34.94139702
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669074 eV

  energy without entropy =      -13.81434726  energy(sigma->0) =      -13.80924291
  exchange ACFDT corr.  =         0.00047263  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7272
    SETDIJ:  cpu time      1.2447: real time      1.2497
    TRIAL :  cpu time    181.4740: real time    182.9879
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.6150: real time    185.1414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507287E-04  (-0.1816083E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014127 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.49475000
  -exchange      EXHF   =        33.17390285
  -V(xc)+E(xc)   XCENC  =       -83.58165010
  PAW double counting   =    101108.11464045  -101007.15328953
  entropy T*S    EENTRO =         0.00765888
  eigenvalues    EBANDS =       -34.95493749
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80670581 eV

  energy without entropy =      -13.81436469  energy(sigma->0) =      -13.80925877
  exchange ACFDT corr.  =         0.00047229  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2408: real time      1.2459
    TRIAL :  cpu time    181.2907: real time    182.8165
    CORREC:  cpu time      0.0020: real time      0.0020
    EDDIAG:  cpu time    180.2068: real time    181.6657
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    363.6348: real time    366.6319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9555850E-05  (-0.3390751E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014120 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.50033723
  -Hartree energ DENC   =      -681.49297725
  -exchange      EXHF   =        33.17394974
  -V(xc)+E(xc)   XCENC  =       -83.58164244
  PAW double counting   =    101111.00316900  -101010.04183921
  entropy T*S    EENTRO =         0.00766269
  eigenvalues    EBANDS =       -34.95672735
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80671537 eV

  energy without entropy =      -13.81437806  energy(sigma->0) =      -13.80926960
  exchange ACFDT corr.  =         0.00047319  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0278


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8266       2 -69.8352       3 -69.7613       4 -69.8903       5 -69.8555
 
 
 
 E-fermi :   3.1514     XC(G=0):  -5.1329     alpha+bet : -8.9779

 Fermi energy:         3.1514467544

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8363      1.00000
      2      -9.9722      1.00000
      3      -8.5841      1.00000
      4      -6.7533      1.00000
      5      -4.3974      1.00000
      6      -1.5955      1.00000
      7       1.4828      1.00000
      8       4.5612     -0.00000
      9       5.4026     -0.00000
     10       7.9162     -0.00000
     11       7.9489     -0.00000
     12      11.8860      0.00000
     13      12.1439      0.00000
     14      16.1100      0.00000
     15      16.1209      0.00000
     16      16.1249      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4653      1.00000
      2      -9.6000      1.00000
      3      -8.2105      1.00000
      4      -6.3758      1.00000
      5      -4.0127      1.00000
      6      -1.2193      1.00000
      7       1.8624      1.00000
      8       4.8852     -0.00000
      9       5.7124     -0.00000
     10       8.2113     -0.00000
     11       8.2409     -0.00000
     12      11.8805      0.00000
     13      12.1648      0.00000
     14      12.2654      0.00000
     15      12.9015      0.00000
     16      13.7566      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4653      1.00000
      2      -9.6000      1.00000
      3      -8.2105      1.00000
      4      -6.3758      1.00000
      5      -4.0127      1.00000
      6      -1.2193      1.00000
      7       1.8624      1.00000
      8       4.8852     -0.00000
      9       5.7124     -0.00000
     10       8.2113     -0.00000
     11       8.2409     -0.00000
     12      11.8805      0.00000
     13      12.1648      0.00000
     14      12.2654      0.00000
     15      12.9015      0.00000
     16      13.7820      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4653      1.00000
      2      -9.6000      1.00000
      3      -8.2105      1.00000
      4      -6.3758      1.00000
      5      -4.0127      1.00000
      6      -1.2193      1.00000
      7       1.8624      1.00000
      8       4.8852     -0.00000
      9       5.7124     -0.00000
     10       8.2113     -0.00000
     11       8.2409     -0.00000
     12      11.8805      0.00000
     13      12.1648      0.00000
     14      12.2654      0.00000
     15      12.9015      0.00000
     16      13.7329      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3519      1.00000
      2      -8.4827      1.00000
      3      -7.0889      1.00000
      4      -5.2430      1.00000
      5      -2.8619      1.00000
      6      -0.0960      1.00000
      7       2.9553      1.02269
      8       5.7384     -0.00000
      9       6.5914     -0.00000
     10       7.3388     -0.00000
     11       7.9427     -0.00000
     12       9.0646      0.00000
     13       9.1980      0.00000
     14       9.4133      0.00000
     15      10.7269      0.00000
     16      12.1584      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3519      1.00000
      2      -8.4827      1.00000
      3      -7.0889      1.00000
      4      -5.2430      1.00000
      5      -2.8619      1.00000
      6      -0.0960      1.00000
      7       2.9553      1.02269
      8       5.7384     -0.00000
      9       6.5914     -0.00000
     10       7.3388     -0.00000
     11       7.9427     -0.00000
     12       9.0646      0.00000
     13       9.1980      0.00000
     14       9.4133      0.00000
     15      10.7269      0.00000
     16      12.1304      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3519      1.00000
      2      -8.4827      1.00000
      3      -7.0889      1.00000
      4      -5.2430      1.00000
      5      -2.8619      1.00000
      6      -0.0960      1.00000
      7       2.9553      1.02269
      8       5.7384     -0.00000
      9       6.5914     -0.00000
     10       7.3388     -0.00000
     11       7.9427     -0.00000
     12       9.0646      0.00000
     13       9.1980      0.00000
     14       9.4133      0.00000
     15      10.7269      0.00000
     16      12.1300      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4929      1.00000
      2      -6.6167      1.00000
      3      -5.2181      1.00000
      4      -3.3611      1.00000
      5      -0.9861      1.00000
      6       1.5908      1.00000
      7       2.6033      1.00038
      8       3.5448     -0.00884
      9       4.8067     -0.00000
     10       5.0475     -0.00000
     11       6.5271     -0.00000
     12       7.5965     -0.00000
     13       8.2051     -0.00000
     14       8.6586      0.00000
     15      10.5007      0.00000
     16      10.7952      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4929      1.00000
      2      -6.6167      1.00000
      3      -5.2181      1.00000
      4      -3.3611      1.00000
      5      -0.9861      1.00000
      6       1.5908      1.00000
      7       2.6033      1.00038
      8       3.5448     -0.00884
      9       4.8067     -0.00000
     10       5.0475     -0.00000
     11       6.5271     -0.00000
     12       7.5965     -0.00000
     13       8.2051     -0.00000
     14       8.6586      0.00000
     15      10.5006      0.00000
     16      10.7934      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4929      1.00000
      2      -6.6167      1.00000
      3      -5.2181      1.00000
      4      -3.3611      1.00000
      5      -0.9861      1.00000
      6       1.5908      1.00000
      7       2.6033      1.00038
      8       3.5448     -0.00884
      9       4.8067     -0.00000
     10       5.0475     -0.00000
     11       6.5271     -0.00000
     12       7.5965     -0.00000
     13       8.2051     -0.00000
     14       8.6586      0.00000
     15      10.5012      0.00000
     16      10.8016      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8806      1.00000
      2      -3.9982      1.00000
      3      -2.6153      1.00000
      4      -1.5350      1.00000
      5      -0.9518      1.00000
      6      -0.5577      1.00000
      7       0.7983      1.00000
      8       1.9550      1.00000
      9       2.8031      1.01688
     10       4.3965     -0.00000
     11       5.0455     -0.00000
     12       7.1757     -0.00000
     13       7.4716     -0.00000
     14       9.6327      0.00000
     15      10.0128      0.00000
     16      10.3401      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8806      1.00000
      2      -3.9982      1.00000
      3      -2.6153      1.00000
      4      -1.5350      1.00000
      5      -0.9518      1.00000
      6      -0.5577      1.00000
      7       0.7983      1.00000
      8       1.9550      1.00000
      9       2.8031      1.01688
     10       4.3965     -0.00000
     11       5.0455     -0.00000
     12       7.1757     -0.00000
     13       7.4716     -0.00000
     14       9.6327      0.00000
     15      10.0128      0.00000
     16      10.3400      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8806      1.00000
      2      -3.9982      1.00000
      3      -2.6153      1.00000
      4      -1.5350      1.00000
      5      -0.9518      1.00000
      6      -0.5577      1.00000
      7       0.7983      1.00000
      8       1.9550      1.00000
      9       2.8031      1.01688
     10       4.3965     -0.00000
     11       5.0455     -0.00000
     12       7.1757     -0.00000
     13       7.4716     -0.00000
     14       9.6327      0.00000
     15      10.0126      0.00000
     16      10.3407      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7231      1.00000
      2      -8.8553      1.00000
      3      -7.4629      1.00000
      4      -5.6205      1.00000
      5      -3.2447      1.00000
      6      -0.4685      1.00000
      7       2.6037      1.00038
      8       5.5072     -0.00000
      9       6.3237     -0.00000
     10       8.6780      0.00000
     11       8.7262      0.00000
     12       9.9310      0.00000
     13       9.9991      0.00000
     14      10.4302      0.00000
     15      10.5850      0.00000
     16      11.4273      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7231      1.00000
      2      -8.8553      1.00000
      3      -7.4629      1.00000
      4      -5.6205      1.00000
      5      -3.2447      1.00000
      6      -0.4685      1.00000
      7       2.6037      1.00038
      8       5.5072     -0.00000
      9       6.3237     -0.00000
     10       8.6780      0.00000
     11       8.7262      0.00000
     12       9.9310      0.00000
     13       9.9991      0.00000
     14      10.4302      0.00000
     15      10.5850      0.00000
     16      11.4272      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7231      1.00000
      2      -8.8553      1.00000
      3      -7.4629      1.00000
      4      -5.6205      1.00000
      5      -3.2447      1.00000
      6      -0.4685      1.00000
      7       2.6037      1.00038
      8       5.5072     -0.00000
      9       6.3237     -0.00000
     10       8.6780      0.00000
     11       8.7262      0.00000
     12       9.9310      0.00000
     13       9.9991      0.00000
     14      10.4302      0.00000
     15      10.5850      0.00000
     16      11.4566      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16      10.1466      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16       9.9896      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16       9.9737      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16      10.0218      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16       9.9907      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16       9.9870      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91309
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4065      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91309
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4072      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91309
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4090      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91309
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4112      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91309
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7661      0.00000
     16       9.4083      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91309
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4110      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0256      1.00000
      2      -3.0022      1.00000
      3      -2.1447      1.00000
      4      -2.1305      1.00000
      5      -0.9997      1.00000
      6      -0.6090      1.00000
      7       0.9206      1.00000
      8       1.6555      1.00000
      9       3.5622     -0.00665
     10       3.6983     -0.00037
     11       5.7803     -0.00000
     12       6.2187     -0.00000
     13       6.8379     -0.00000
     14       7.6595     -0.00000
     15       8.7511      0.00000
     16       8.8893      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0256      1.00000
      2      -3.0022      1.00000
      3      -2.1447      1.00000
      4      -2.1305      1.00000
      5      -0.9997      1.00000
      6      -0.6090      1.00000
      7       0.9206      1.00000
      8       1.6555      1.00000
      9       3.5622     -0.00665
     10       3.6983     -0.00037
     11       5.7803     -0.00000
     12       6.2187     -0.00000
     13       6.8379     -0.00000
     14       7.6595     -0.00000
     15       8.7511      0.00000
     16       8.8893      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0256      1.00000
      2      -3.0022      1.00000
      3      -2.1447      1.00000
      4      -2.1305      1.00000
      5      -0.9997      1.00000
      6      -0.6090      1.00000
      7       0.9206      1.00000
      8       1.6555      1.00000
      9       3.5622     -0.00665
     10       3.6983     -0.00037
     11       5.7803     -0.00000
     12       6.2187     -0.00000
     13       6.8379     -0.00000
     14       7.6595     -0.00000
     15       8.7511      0.00000
     16       8.8898      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3755      1.00000
      2      -5.4938      1.00000
      3      -4.0959      1.00000
      4      -2.2378      1.00000
      5       0.0982      1.00000
      6       2.5369      1.00006
      7       3.4991     -0.01661
      8       3.7998     -0.00002
      9       4.5436     -0.00000
     10       4.6061     -0.00000
     11       5.5834     -0.00000
     12       5.9202     -0.00000
     13       6.3662     -0.00000
     14       7.3468     -0.00000
     15       8.0079     -0.00000
     16       8.7270      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3755      1.00000
      2      -5.4938      1.00000
      3      -4.0959      1.00000
      4      -2.2378      1.00000
      5       0.0982      1.00000
      6       2.5369      1.00006
      7       3.4991     -0.01661
      8       3.7998     -0.00002
      9       4.5436     -0.00000
     10       4.6061     -0.00000
     11       5.5834     -0.00000
     12       5.9202     -0.00000
     13       6.3662     -0.00000
     14       7.3468     -0.00000
     15       8.0079     -0.00000
     16       8.7678      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3755      1.00000
      2      -5.4938      1.00000
      3      -4.0959      1.00000
      4      -2.2378      1.00000
      5       0.0982      1.00000
      6       2.5369      1.00006
      7       3.4991     -0.01661
      8       3.7998     -0.00002
      9       4.5436     -0.00000
     10       4.6061     -0.00000
     11       5.5834     -0.00000
     12       5.9202     -0.00000
     13       6.3662     -0.00000
     14       7.3468     -0.00000
     15       8.0079     -0.00000
     16       8.7354      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98712
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2545     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98713
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2576     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98712
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2539     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98713
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2537     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98712
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2539     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98713
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2537     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8289      1.00000
      2      -0.8056      1.00000
      3      -0.7575      1.00000
      4       0.0458      1.00000
      5       0.0682      1.00000
      6       0.0998      1.00000
      7       1.1033      1.00000
      8       1.1366      1.00000
      9       1.8152      1.00000
     10       2.7010      1.00326
     11       4.0983     -0.00000
     12       4.1191     -0.00000
     13       5.9174     -0.00000
     14       5.9722     -0.00000
     15       5.9766     -0.00000
     16       8.0293     -0.00000
 Fermi energy:         3.1514467544

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8363      1.00000
      2      -9.9722      1.00000
      3      -8.5841      1.00000
      4      -6.7533      1.00000
      5      -4.3974      1.00000
      6      -1.5955      1.00000
      7       1.4828      1.00000
      8       4.5612     -0.00000
      9       5.4026     -0.00000
     10       7.9162     -0.00000
     11       7.9489     -0.00000
     12      11.8860      0.00000
     13      12.1439      0.00000
     14      16.1072      0.00000
     15      16.1178      0.00000
     16      16.2049      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4653      1.00000
      2      -9.6001      1.00000
      3      -8.2105      1.00000
      4      -6.3758      1.00000
      5      -4.0127      1.00000
      6      -1.2193      1.00000
      7       1.8624      1.00000
      8       4.8852     -0.00000
      9       5.7124     -0.00000
     10       8.2113     -0.00000
     11       8.2409     -0.00000
     12      11.8805      0.00000
     13      12.1648      0.00000
     14      12.2654      0.00000
     15      12.9015      0.00000
     16      13.7329      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4653      1.00000
      2      -9.6001      1.00000
      3      -8.2105      1.00000
      4      -6.3758      1.00000
      5      -4.0127      1.00000
      6      -1.2193      1.00000
      7       1.8624      1.00000
      8       4.8852     -0.00000
      9       5.7124     -0.00000
     10       8.2113     -0.00000
     11       8.2409     -0.00000
     12      11.8805      0.00000
     13      12.1648      0.00000
     14      12.2654      0.00000
     15      12.9015      0.00000
     16      13.7360      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4653      1.00000
      2      -9.6001      1.00000
      3      -8.2105      1.00000
      4      -6.3758      1.00000
      5      -4.0127      1.00000
      6      -1.2193      1.00000
      7       1.8624      1.00000
      8       4.8852     -0.00000
      9       5.7124     -0.00000
     10       8.2113     -0.00000
     11       8.2409     -0.00000
     12      11.8805      0.00000
     13      12.1648      0.00000
     14      12.2654      0.00000
     15      12.9015      0.00000
     16      13.7361      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3519      1.00000
      2      -8.4827      1.00000
      3      -7.0889      1.00000
      4      -5.2430      1.00000
      5      -2.8619      1.00000
      6      -0.0960      1.00000
      7       2.9553      1.02269
      8       5.7384     -0.00000
      9       6.5914     -0.00000
     10       7.3388     -0.00000
     11       7.9427     -0.00000
     12       9.0646      0.00000
     13       9.1980      0.00000
     14       9.4133      0.00000
     15      10.7269      0.00000
     16      12.1307      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3519      1.00000
      2      -8.4827      1.00000
      3      -7.0889      1.00000
      4      -5.2430      1.00000
      5      -2.8619      1.00000
      6      -0.0960      1.00000
      7       2.9553      1.02269
      8       5.7384     -0.00000
      9       6.5914     -0.00000
     10       7.3388     -0.00000
     11       7.9427     -0.00000
     12       9.0646      0.00000
     13       9.1980      0.00000
     14       9.4133      0.00000
     15      10.7269      0.00000
     16      12.1306      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3519      1.00000
      2      -8.4827      1.00000
      3      -7.0889      1.00000
      4      -5.2430      1.00000
      5      -2.8619      1.00000
      6      -0.0960      1.00000
      7       2.9553      1.02269
      8       5.7384     -0.00000
      9       6.5914     -0.00000
     10       7.3388     -0.00000
     11       7.9427     -0.00000
     12       9.0646      0.00000
     13       9.1980      0.00000
     14       9.4133      0.00000
     15      10.7269      0.00000
     16      12.1485      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4929      1.00000
      2      -6.6167      1.00000
      3      -5.2181      1.00000
      4      -3.3611      1.00000
      5      -0.9861      1.00000
      6       1.5908      1.00000
      7       2.6033      1.00038
      8       3.5448     -0.00884
      9       4.8067     -0.00000
     10       5.0475     -0.00000
     11       6.5271     -0.00000
     12       7.5965     -0.00000
     13       8.2051     -0.00000
     14       8.6586      0.00000
     15      10.5014      0.00000
     16      10.8001      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4929      1.00000
      2      -6.6167      1.00000
      3      -5.2181      1.00000
      4      -3.3611      1.00000
      5      -0.9861      1.00000
      6       1.5908      1.00000
      7       2.6033      1.00038
      8       3.5448     -0.00884
      9       4.8067     -0.00000
     10       5.0475     -0.00000
     11       6.5271     -0.00000
     12       7.5965     -0.00000
     13       8.2051     -0.00000
     14       8.6586      0.00000
     15      10.5007      0.00000
     16      10.7962      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4929      1.00000
      2      -6.6167      1.00000
      3      -5.2181      1.00000
      4      -3.3611      1.00000
      5      -0.9861      1.00000
      6       1.5908      1.00000
      7       2.6033      1.00038
      8       3.5448     -0.00884
      9       4.8067     -0.00000
     10       5.0475     -0.00000
     11       6.5271     -0.00000
     12       7.5965     -0.00000
     13       8.2051     -0.00000
     14       8.6586      0.00000
     15      10.5008      0.00000
     16      10.7976      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8806      1.00000
      2      -3.9982      1.00000
      3      -2.6153      1.00000
      4      -1.5350      1.00000
      5      -0.9518      1.00000
      6      -0.5577      1.00000
      7       0.7983      1.00000
      8       1.9550      1.00000
      9       2.8031      1.01688
     10       4.3965     -0.00000
     11       5.0455     -0.00000
     12       7.1757     -0.00000
     13       7.4716     -0.00000
     14       9.6327      0.00000
     15      10.0134      0.00000
     16      10.3407      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8806      1.00000
      2      -3.9982      1.00000
      3      -2.6153      1.00000
      4      -1.5350      1.00000
      5      -0.9518      1.00000
      6      -0.5577      1.00000
      7       0.7983      1.00000
      8       1.9550      1.00000
      9       2.8031      1.01688
     10       4.3965     -0.00000
     11       5.0455     -0.00000
     12       7.1757     -0.00000
     13       7.4716     -0.00000
     14       9.6327      0.00000
     15      10.0129      0.00000
     16      10.3400      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8806      1.00000
      2      -3.9982      1.00000
      3      -2.6153      1.00000
      4      -1.5350      1.00000
      5      -0.9518      1.00000
      6      -0.5577      1.00000
      7       0.7983      1.00000
      8       1.9550      1.00000
      9       2.8031      1.01688
     10       4.3965     -0.00000
     11       5.0455     -0.00000
     12       7.1757     -0.00000
     13       7.4716     -0.00000
     14       9.6327      0.00000
     15      10.0131      0.00000
     16      10.3402      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7231      1.00000
      2      -8.8553      1.00000
      3      -7.4629      1.00000
      4      -5.6205      1.00000
      5      -3.2447      1.00000
      6      -0.4685      1.00000
      7       2.6037      1.00038
      8       5.5072     -0.00000
      9       6.3237     -0.00000
     10       8.6780      0.00000
     11       8.7262      0.00000
     12       9.9310      0.00000
     13       9.9991      0.00000
     14      10.4302      0.00000
     15      10.5850      0.00000
     16      11.4295      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7231      1.00000
      2      -8.8553      1.00000
      3      -7.4629      1.00000
      4      -5.6205      1.00000
      5      -3.2447      1.00000
      6      -0.4685      1.00000
      7       2.6037      1.00038
      8       5.5072     -0.00000
      9       6.3237     -0.00000
     10       8.6780      0.00000
     11       8.7262      0.00000
     12       9.9310      0.00000
     13       9.9991      0.00000
     14      10.4302      0.00000
     15      10.5850      0.00000
     16      11.4282      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7231      1.00000
      2      -8.8553      1.00000
      3      -7.4629      1.00000
      4      -5.6205      1.00000
      5      -3.2447      1.00000
      6      -0.4685      1.00000
      7       2.6037      1.00038
      8       5.5072     -0.00000
      9       6.3237     -0.00000
     10       8.6780      0.00000
     11       8.7262      0.00000
     12       9.9310      0.00000
     13       9.9991      0.00000
     14      10.4302      0.00000
     15      10.5850      0.00000
     16      11.4271      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16      10.1483      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16      10.0302      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16      10.0641      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16       9.9971      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16      10.1431      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2373      1.00000
      2      -7.3637      1.00000
      3      -5.9665      1.00000
      4      -4.1114      1.00000
      5      -1.7247      1.00000
      6       0.9990      1.00000
      7       3.8681     -0.00000
      8       5.1350     -0.00000
      9       6.0014     -0.00000
     10       6.8472     -0.00000
     11       7.2127     -0.00000
     12       7.6065     -0.00000
     13       8.2555     -0.00000
     14       8.6220      0.00000
     15       9.0577      0.00000
     16      10.1280      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91309
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4070      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91310
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7660      0.00000
     16       9.4071      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91310
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4075      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91310
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4065      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91310
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4101      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0018      1.00000
      2      -5.1199      1.00000
      3      -3.7235      1.00000
      4      -1.8763      1.00000
      5       0.2752      1.00000
      6       0.7544      1.00000
      7       1.7375      1.00000
      8       3.0342      0.91310
      9       3.4851     -0.01980
     10       4.8296     -0.00000
     11       6.0575     -0.00000
     12       6.8117     -0.00000
     13       7.2896     -0.00000
     14       8.1577     -0.00000
     15       8.7659      0.00000
     16       9.4091      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0256      1.00000
      2      -3.0022      1.00000
      3      -2.1447      1.00000
      4      -2.1305      1.00000
      5      -0.9997      1.00000
      6      -0.6090      1.00000
      7       0.9206      1.00000
      8       1.6555      1.00000
      9       3.5622     -0.00665
     10       3.6983     -0.00037
     11       5.7803     -0.00000
     12       6.2187     -0.00000
     13       6.8379     -0.00000
     14       7.6595     -0.00000
     15       8.7511      0.00000
     16       8.8901      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0256      1.00000
      2      -3.0022      1.00000
      3      -2.1447      1.00000
      4      -2.1305      1.00000
      5      -0.9997      1.00000
      6      -0.6090      1.00000
      7       0.9206      1.00000
      8       1.6555      1.00000
      9       3.5622     -0.00665
     10       3.6983     -0.00037
     11       5.7803     -0.00000
     12       6.2187     -0.00000
     13       6.8379     -0.00000
     14       7.6595     -0.00000
     15       8.7511      0.00000
     16       8.8894      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0256      1.00000
      2      -3.0022      1.00000
      3      -2.1447      1.00000
      4      -2.1305      1.00000
      5      -0.9997      1.00000
      6      -0.6090      1.00000
      7       0.9206      1.00000
      8       1.6555      1.00000
      9       3.5622     -0.00665
     10       3.6983     -0.00037
     11       5.7803     -0.00000
     12       6.2187     -0.00000
     13       6.8379     -0.00000
     14       7.6595     -0.00000
     15       8.7512      0.00000
     16       8.8903      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3755      1.00000
      2      -5.4938      1.00000
      3      -4.0959      1.00000
      4      -2.2378      1.00000
      5       0.0982      1.00000
      6       2.5369      1.00006
      7       3.4991     -0.01661
      8       3.7998     -0.00002
      9       4.5436     -0.00000
     10       4.6061     -0.00000
     11       5.5834     -0.00000
     12       5.9202     -0.00000
     13       6.3662     -0.00000
     14       7.3468     -0.00000
     15       8.0079     -0.00000
     16       8.7272      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3755      1.00000
      2      -5.4938      1.00000
      3      -4.0959      1.00000
      4      -2.2378      1.00000
      5       0.0982      1.00000
      6       2.5369      1.00006
      7       3.4991     -0.01661
      8       3.7998     -0.00002
      9       4.5436     -0.00000
     10       4.6061     -0.00000
     11       5.5834     -0.00000
     12       5.9202     -0.00000
     13       6.3662     -0.00000
     14       7.3468     -0.00000
     15       8.0079     -0.00000
     16       8.7281      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3755      1.00000
      2      -5.4938      1.00000
      3      -4.0959      1.00000
      4      -2.2378      1.00000
      5       0.0982      1.00000
      6       2.5369      1.00006
      7       3.4991     -0.01661
      8       3.7998     -0.00002
      9       4.5436     -0.00000
     10       4.6061     -0.00000
     11       5.5834     -0.00000
     12       5.9202     -0.00000
     13       6.3662     -0.00000
     14       7.3468     -0.00000
     15       8.0079     -0.00000
     16       8.7271      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98713
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2687     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98713
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2537     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98712
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2537     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98712
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2539     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98713
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2541     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7616      1.00000
      2      -2.8745      1.00000
      3      -1.5046      1.00000
      4      -0.4316      1.00000
      5       0.1401      1.00000
      6       0.5312      1.00000
      7       1.8610      1.00000
      8       2.5857      1.00024
      9       2.9930      0.98712
     10       3.5358     -0.01016
     11       4.1850     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3786     -0.00000
     15       7.0897     -0.00000
     16       8.2537     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8289      1.00000
      2      -0.8056      1.00000
      3      -0.7575      1.00000
      4       0.0458      1.00000
      5       0.0682      1.00000
      6       0.0998      1.00000
      7       1.1033      1.00000
      8       1.1366      1.00000
      9       1.8152      1.00000
     10       2.7010      1.00326
     11       4.0983     -0.00000
     12       4.1191     -0.00000
     13       5.9174     -0.00000
     14       5.9722     -0.00000
     15       5.9766     -0.00000
     16       8.0171     -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
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.492   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.492   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.089 -62.004  -0.000  -0.059   0.000   0.000  -0.027  -0.000
-62.004  33.117   0.000   0.022  -0.000  -0.000   0.016   0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000   0.000
 -0.059   0.022  -0.000   1.722  -0.000   0.000  -0.264   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
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.1808: real time    126.0568
    FORNL :  cpu time      0.4314: real time      0.4364
    FORCOR:  cpu time      1.9635: real time      1.9744
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.371E-05 -.368E-05 0.181E+03   0.437E-13 0.275E-13 -.180E+03   -.397E-05 0.338E-05 -.131E+01
   0.180E-05 0.488E-05 0.895E+02   0.174E-14 0.694E-15 -.895E+02   -.167E-05 -.401E-05 0.118E+00
   0.269E-05 0.951E-05 -.169E+01   -.136E-12 -.778E-13 0.152E+01   -.191E-05 -.874E-05 0.191E+00
   -.267E-05 0.942E-05 -.908E+02   0.122E-12 0.746E-13 0.908E+02   0.186E-05 -.119E-04 0.595E-01
   0.294E-05 -.645E-05 -.178E+03   -.414E-13 -.218E-13 0.177E+03   -.201E-05 0.630E-05 0.945E+00
 -----------------------------------------------------------------------------------------------
   0.739E-05 0.134E-04 0.767E-02   -.971E-14 0.313E-14 -.284E-13   -.770E-05 -.150E-04 0.355E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.143633
      0.00000      0.00000      2.33311        -0.000000      0.000001      0.110016
      1.42873      0.82488      4.66987         0.000001      0.000001      0.014059
      2.85746      1.64976      7.03758        -0.000001     -0.000002      0.015800
      0.00000      0.00000      9.44179         0.000001     -0.000000      0.003757
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.011289


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80671537 eV

  energy  without entropy=      -13.81437806  energy(sigma->0) =      -13.80926960
 
 d Force = 0.1410367E-03[ 0.115E-03, 0.167E-03]  d Energy = 0.1245778E-03 0.165E-04
 d Force = 0.8966823E+00[ 0.896E+00, 0.897E+00]  d Ewald  = 0.8966823E+00-0.174E-07


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


    POTLOK:  cpu time      1.9660: real time      1.9770


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.223E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.7328
 eigenvalue spectrum of G is 11.7328


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


    WAVPRE:  cpu time      0.0061: real time      0.0576
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0492: real time      0.0495
    POTLOK:  cpu time      1.9679: real time      1.9794
    EDDIAG:  cpu time    180.0299: real time    181.5157
    CHARGE:  cpu time      0.1727: real time      0.1742
 writing wavefunctions
     LOOP+:  cpu time   1959.1658: real time   1976.2659


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


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2453: real time      1.2507
    TRIAL :  cpu time    180.9940: real time    182.5155
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.1435: real time    184.6783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1648454E-02  (-0.2961774E-02)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0014521 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.39322979
  -exchange      EXHF   =        33.17010983
  -V(xc)+E(xc)   XCENC  =       -83.58277147
  PAW double counting   =    101052.35781404  -100951.39601417
  entropy T*S    EENTRO =         0.00749558
  eigenvalues    EBANDS =       -34.63939059
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80505736 eV

  energy without entropy =      -13.81255294  energy(sigma->0) =      -13.80755589
  exchange ACFDT corr.  =         0.00041569  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2454: real time      1.2509
    TRIAL :  cpu time    181.3669: real time    182.8940
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.5102: real time    185.0500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1963095E-03  (-0.4210719E-02)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0014521 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.11672867
  -exchange      EXHF   =        33.16862838
  -V(xc)+E(xc)   XCENC  =       -83.58322402
  PAW double counting   =    101042.96531191  -100942.00345137
  entropy T*S    EENTRO =         0.00747735
  eigenvalues    EBANDS =       -34.91379858
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80486105 eV

  energy without entropy =      -13.81233840  energy(sigma->0) =      -13.80735350
  exchange ACFDT corr.  =         0.00045014  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7207: real time      0.7268
    SETDIJ:  cpu time      1.2461: real time      1.2512
    TRIAL :  cpu time    180.7991: real time    182.3258
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.9413: real time    184.4807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9992924E-03  (-0.1560797E-02)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0014548 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.00483539
  -exchange      EXHF   =        33.16795395
  -V(xc)+E(xc)   XCENC  =       -83.58348387
  PAW double counting   =    101040.42417999  -100939.46234241
  entropy T*S    EENTRO =         0.00751309
  eigenvalues    EBANDS =       -35.02571570
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80586034 eV

  energy without entropy =      -13.81337344  energy(sigma->0) =      -13.80836471
  exchange ACFDT corr.  =         0.00040275  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7206: real time      0.7268
    SETDIJ:  cpu time      1.2437: real time      1.2488
    TRIAL :  cpu time    180.8317: real time    182.3489
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.9711: real time    184.5017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7239565E-03  (-0.1448679E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014577 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.07898035
  -exchange      EXHF   =        33.16762259
  -V(xc)+E(xc)   XCENC  =       -83.58356778
  PAW double counting   =    101041.65432383  -100940.69256264
  entropy T*S    EENTRO =         0.00753754
  eigenvalues    EBANDS =       -34.95183877
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80658430 eV

  energy without entropy =      -13.81412184  energy(sigma->0) =      -13.80909681
  exchange ACFDT corr.  =         0.00040931  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7208: real time      0.7266
    SETDIJ:  cpu time      1.2460: real time      1.2512
    TRIAL :  cpu time    180.7106: real time    182.2214
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    182.8527: real time    184.3764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026526E-03  (-0.2668365E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014586 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.15863588
  -exchange      EXHF   =        33.16768956
  -V(xc)+E(xc)   XCENC  =       -83.58354290
  PAW double counting   =    101045.99552780  -100945.03377452
  entropy T*S    EENTRO =         0.00753727
  eigenvalues    EBANDS =       -34.87239426
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80668695 eV

  energy without entropy =      -13.81422422  energy(sigma->0) =      -13.80919937
  exchange ACFDT corr.  =         0.00042166  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7276
    SETDIJ:  cpu time      1.2480: real time      1.2536
    TRIAL :  cpu time    180.8679: real time    182.3811
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.0127: real time    184.5387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289273E-04  (-0.3080235E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014576 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.14829551
  -exchange      EXHF   =        33.16774852
  -V(xc)+E(xc)   XCENC  =       -83.58353843
  PAW double counting   =    101051.59121864  -100950.62949882
  entropy T*S    EENTRO =         0.00753748
  eigenvalues    EBANDS =       -34.88277722
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669985 eV

  energy without entropy =      -13.81423732  energy(sigma->0) =      -13.80921234
  exchange ACFDT corr.  =         0.00042369  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2497: real time      1.2549
    TRIAL :  cpu time    181.3239: real time    182.8376
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.4716: real time    184.9977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7780410E-04  (-0.9985317E-04)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014556 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.10401482
  -exchange      EXHF   =        33.16763557
  -V(xc)+E(xc)   XCENC  =       -83.58356840
  PAW double counting   =    101057.42519748  -100956.46346253
  entropy T*S    EENTRO =         0.00753859
  eigenvalues    EBANDS =       -34.92700815
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80677765 eV

  energy without entropy =      -13.81431624  energy(sigma->0) =      -13.80929051
  exchange ACFDT corr.  =         0.00042211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2484: real time      1.2537
    TRIAL :  cpu time    181.5782: real time    183.0891
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.7238: real time    185.2472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4924646E-04  (-0.1214318E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014532 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.09948786
  -exchange      EXHF   =        33.16770285
  -V(xc)+E(xc)   XCENC  =       -83.58355303
  PAW double counting   =    101065.02359021  -100964.06188863
  entropy T*S    EENTRO =         0.00754625
  eigenvalues    EBANDS =       -34.93163476
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80682690 eV

  energy without entropy =      -13.81437314  energy(sigma->0) =      -13.80934231
  exchange ACFDT corr.  =         0.00042333  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2468: real time      1.2520
    TRIAL :  cpu time    181.2221: real time    182.7362
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.3660: real time    184.8929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9016178E-05  (-0.2598086E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014503 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.12206422
  -exchange      EXHF   =        33.16778516
  -V(xc)+E(xc)   XCENC  =       -83.58352718
  PAW double counting   =    101072.47744744  -100971.51572999
  entropy T*S    EENTRO =         0.00755303
  eigenvalues    EBANDS =       -34.90919908
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80683591 eV

  energy without entropy =      -13.81438895  energy(sigma->0) =      -13.80935359
  exchange ACFDT corr.  =         0.00042730  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7267
    SETDIJ:  cpu time      1.2486: real time      1.2536
    TRIAL :  cpu time    181.0650: real time    182.5761
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    183.2097: real time    184.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4716698E-05  (-0.2525754E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014474 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.13321589
  -exchange      EXHF   =        33.16778814
  -V(xc)+E(xc)   XCENC  =       -83.58352484
  PAW double counting   =    101079.21148887  -100978.24978335
  entropy T*S    EENTRO =         0.00755347
  eigenvalues    EBANDS =       -34.89805231
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80684063 eV

  energy without entropy =      -13.81439410  energy(sigma->0) =      -13.80935845
  exchange ACFDT corr.  =         0.00043013  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2479: real time      1.2535
    TRIAL :  cpu time    180.9590: real time    182.4742
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.1438: real time    181.5761
    CHARGE:  cpu time      0.1717: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    363.2473: real time    366.2074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8438845E-05  (-0.7915454E-05)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0014447 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.08952147
  -Hartree energ DENC   =      -680.12571040
  -exchange      EXHF   =        33.16771362
  -V(xc)+E(xc)   XCENC  =       -83.58353737
  PAW double counting   =    101084.94890256  -100983.98720169
  entropy T*S    EENTRO =         0.00755444
  eigenvalues    EBANDS =       -34.90552702
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80684907 eV

  energy without entropy =      -13.81440350  energy(sigma->0) =      -13.80936721
  exchange ACFDT corr.  =         0.00043089  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1233


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8143       2 -69.8247       3 -69.7585       4 -69.8969       5 -69.8678
 
 
 
 E-fermi :   3.1518     XC(G=0):  -5.1336     alpha+bet : -8.9779

 Fermi energy:         3.1518139761

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8250      1.00000
      2      -9.9719      1.00000
      3      -8.5825      1.00000
      4      -6.7490      1.00000
      5      -4.3998      1.00000
      6      -1.5949      1.00000
      7       1.4770      1.00000
      8       4.5585     -0.00000
      9       5.3994     -0.00000
     10       7.9147     -0.00000
     11       7.9459     -0.00000
     12      11.8849      0.00000
     13      12.1415      0.00000
     14      16.1218      0.00000
     15      16.1309      0.00000
     16      16.1340      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4539      1.00000
      2      -9.5997      1.00000
      3      -8.2089      1.00000
      4      -6.3714      1.00000
      5      -4.0151      1.00000
      6      -1.2186      1.00000
      7       1.8567      1.00000
      8       4.8825     -0.00000
      9       5.7091     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8898      0.00000
     13      12.1651      0.00000
     14      12.2636      0.00000
     15      12.9013      0.00000
     16      13.7574      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4539      1.00000
      2      -9.5997      1.00000
      3      -8.2089      1.00000
      4      -6.3714      1.00000
      5      -4.0151      1.00000
      6      -1.2186      1.00000
      7       1.8567      1.00000
      8       4.8825     -0.00000
      9       5.7091     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8898      0.00000
     13      12.1651      0.00000
     14      12.2636      0.00000
     15      12.9013      0.00000
     16      13.7832      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4539      1.00000
      2      -9.5997      1.00000
      3      -8.2089      1.00000
      4      -6.3714      1.00000
      5      -4.0151      1.00000
      6      -1.2186      1.00000
      7       1.8567      1.00000
      8       4.8825     -0.00000
      9       5.7091     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8898      0.00000
     13      12.1651      0.00000
     14      12.2636      0.00000
     15      12.9013      0.00000
     16      13.7345      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -8.4824      1.00000
      3      -7.0873      1.00000
      4      -5.2386      1.00000
      5      -2.8643      1.00000
      6      -0.0952      1.00000
      7       2.9499      1.02584
      8       5.7370     -0.00000
      9       6.5891     -0.00000
     10       7.3478     -0.00000
     11       7.9419     -0.00000
     12       9.0644      0.00000
     13       9.1986      0.00000
     14       9.4109      0.00000
     15      10.7306      0.00000
     16      12.1618      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -8.4824      1.00000
      3      -7.0873      1.00000
      4      -5.2386      1.00000
      5      -2.8643      1.00000
      6      -0.0952      1.00000
      7       2.9499      1.02584
      8       5.7370     -0.00000
      9       6.5891     -0.00000
     10       7.3478     -0.00000
     11       7.9419     -0.00000
     12       9.0644      0.00000
     13       9.1986      0.00000
     14       9.4109      0.00000
     15      10.7306      0.00000
     16      12.1419      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -8.4824      1.00000
      3      -7.0873      1.00000
      4      -5.2386      1.00000
      5      -2.8643      1.00000
      6      -0.0952      1.00000
      7       2.9499      1.02584
      8       5.7370     -0.00000
      9       6.5891     -0.00000
     10       7.3478     -0.00000
     11       7.9419     -0.00000
     12       9.0644      0.00000
     13       9.1986      0.00000
     14       9.4109      0.00000
     15      10.7306      0.00000
     16      12.1416      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4813      1.00000
      2      -6.6164      1.00000
      3      -5.2164      1.00000
      4      -3.3566      1.00000
      5      -0.9882      1.00000
      6       1.5932      1.00000
      7       2.6126      1.00045
      8       3.5450     -0.00887
      9       4.8063     -0.00000
     10       5.0444     -0.00000
     11       6.5315     -0.00000
     12       7.5942     -0.00000
     13       8.2018     -0.00000
     14       8.6566      0.00000
     15      10.4994      0.00000
     16      10.7930      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4813      1.00000
      2      -6.6164      1.00000
      3      -5.2164      1.00000
      4      -3.3566      1.00000
      5      -0.9882      1.00000
      6       1.5932      1.00000
      7       2.6126      1.00045
      8       3.5450     -0.00887
      9       4.8063     -0.00000
     10       5.0444     -0.00000
     11       6.5315     -0.00000
     12       7.5942     -0.00000
     13       8.2018     -0.00000
     14       8.6566      0.00000
     15      10.4993      0.00000
     16      10.7915      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4813      1.00000
      2      -6.6164      1.00000
      3      -5.2164      1.00000
      4      -3.3566      1.00000
      5      -0.9882      1.00000
      6       1.5932      1.00000
      7       2.6126      1.00045
      8       3.5450     -0.00887
      9       4.8063     -0.00000
     10       5.0444     -0.00000
     11       6.5315     -0.00000
     12       7.5942     -0.00000
     13       8.2018     -0.00000
     14       8.6566      0.00000
     15      10.4998      0.00000
     16      10.7982      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8687      1.00000
      2      -3.9980      1.00000
      3      -2.6135      1.00000
      4      -1.5229      1.00000
      5      -0.9482      1.00000
      6      -0.5567      1.00000
      7       0.7997      1.00000
      8       1.9533      1.00000
      9       2.8071      1.01758
     10       4.3972     -0.00000
     11       5.0435     -0.00000
     12       7.1719     -0.00000
     13       7.4708     -0.00000
     14       9.6302      0.00000
     15      10.0117      0.00000
     16      10.3370      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8687      1.00000
      2      -3.9980      1.00000
      3      -2.6135      1.00000
      4      -1.5229      1.00000
      5      -0.9482      1.00000
      6      -0.5567      1.00000
      7       0.7997      1.00000
      8       1.9533      1.00000
      9       2.8071      1.01758
     10       4.3972     -0.00000
     11       5.0435     -0.00000
     12       7.1719     -0.00000
     13       7.4708     -0.00000
     14       9.6302      0.00000
     15      10.0117      0.00000
     16      10.3368      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8687      1.00000
      2      -3.9980      1.00000
      3      -2.6135      1.00000
      4      -1.5229      1.00000
      5      -0.9482      1.00000
      6      -0.5567      1.00000
      7       0.7997      1.00000
      8       1.9533      1.00000
      9       2.8071      1.01758
     10       4.3972     -0.00000
     11       5.0435     -0.00000
     12       7.1719     -0.00000
     13       7.4708     -0.00000
     14       9.6302      0.00000
     15      10.0116      0.00000
     16      10.3381      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7117      1.00000
      2      -8.8550      1.00000
      3      -7.4612      1.00000
      4      -5.6161      1.00000
      5      -3.2472      1.00000
      6      -0.4677      1.00000
      7       2.5982      1.00033
      8       5.5047     -0.00000
      9       6.3205     -0.00000
     10       8.6772      0.00000
     11       8.7262      0.00000
     12       9.9407      0.00000
     13      10.0079      0.00000
     14      10.4308      0.00000
     15      10.5852      0.00000
     16      11.4281      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7117      1.00000
      2      -8.8550      1.00000
      3      -7.4612      1.00000
      4      -5.6161      1.00000
      5      -3.2472      1.00000
      6      -0.4677      1.00000
      7       2.5982      1.00033
      8       5.5047     -0.00000
      9       6.3205     -0.00000
     10       8.6772      0.00000
     11       8.7262      0.00000
     12       9.9407      0.00000
     13      10.0079      0.00000
     14      10.4308      0.00000
     15      10.5852      0.00000
     16      11.4280      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7117      1.00000
      2      -8.8550      1.00000
      3      -7.4612      1.00000
      4      -5.6161      1.00000
      5      -3.2472      1.00000
      6      -0.4677      1.00000
      7       2.5982      1.00033
      8       5.5047     -0.00000
      9       6.3205     -0.00000
     10       8.6772      0.00000
     11       8.7262      0.00000
     12       9.9407      0.00000
     13      10.0079      0.00000
     14      10.4308      0.00000
     15      10.5852      0.00000
     16      11.4475      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8473     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0594      0.00000
     16      10.1436      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0595      0.00000
     16       9.9837      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0595      0.00000
     16       9.9720      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0595      0.00000
     16      10.0123      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0594      0.00000
     16       9.9863      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0594      0.00000
     16       9.9829      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91228
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1568     -0.00000
     15       8.7649      0.00000
     16       9.4036      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91228
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1569     -0.00000
     15       8.7649      0.00000
     16       9.4042      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91228
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1568     -0.00000
     15       8.7648      0.00000
     16       9.4058      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91228
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1569     -0.00000
     15       8.7649      0.00000
     16       9.4075      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91228
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1568     -0.00000
     15       8.7649      0.00000
     16       9.4048      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91228
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1569     -0.00000
     15       8.7649      0.00000
     16       9.4074      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0136      1.00000
      2      -2.9901      1.00000
      3      -2.1449      1.00000
      4      -2.1297      1.00000
      5      -0.9977      1.00000
      6      -0.6073      1.00000
      7       0.9250      1.00000
      8       1.6597      1.00000
      9       3.5603     -0.00695
     10       3.6960     -0.00041
     11       5.7839     -0.00000
     12       6.2190     -0.00000
     13       6.8461     -0.00000
     14       7.6594     -0.00000
     15       8.7449      0.00000
     16       8.8895      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0136      1.00000
      2      -2.9901      1.00000
      3      -2.1449      1.00000
      4      -2.1297      1.00000
      5      -0.9977      1.00000
      6      -0.6073      1.00000
      7       0.9250      1.00000
      8       1.6597      1.00000
      9       3.5603     -0.00695
     10       3.6960     -0.00041
     11       5.7839     -0.00000
     12       6.2190     -0.00000
     13       6.8461     -0.00000
     14       7.6594     -0.00000
     15       8.7449      0.00000
     16       8.8895      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0136      1.00000
      2      -2.9901      1.00000
      3      -2.1449      1.00000
      4      -2.1297      1.00000
      5      -0.9977      1.00000
      6      -0.6073      1.00000
      7       0.9250      1.00000
      8       1.6597      1.00000
      9       3.5603     -0.00695
     10       3.6960     -0.00041
     11       5.7839     -0.00000
     12       6.2190     -0.00000
     13       6.8461     -0.00000
     14       7.6594     -0.00000
     15       8.7449      0.00000
     16       8.8898      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.4936      1.00000
      3      -4.0941      1.00000
      4      -2.2332      1.00000
      5       0.0964      1.00000
      6       2.5404      1.00007
      7       3.5095     -0.01508
      8       3.8091     -0.00002
      9       4.5434     -0.00000
     10       4.6069     -0.00000
     11       5.5852     -0.00000
     12       5.9190     -0.00000
     13       6.3636     -0.00000
     14       7.3503     -0.00000
     15       8.0120     -0.00000
     16       8.7249      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.4936      1.00000
      3      -4.0941      1.00000
      4      -2.2332      1.00000
      5       0.0964      1.00000
      6       2.5404      1.00007
      7       3.5095     -0.01508
      8       3.8091     -0.00002
      9       4.5434     -0.00000
     10       4.6069     -0.00000
     11       5.5852     -0.00000
     12       5.9190     -0.00000
     13       6.3636     -0.00000
     14       7.3503     -0.00000
     15       8.0120     -0.00000
     16       8.7432      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.4936      1.00000
      3      -4.0941      1.00000
      4      -2.2332      1.00000
      5       0.0964      1.00000
      6       2.5404      1.00007
      7       3.5095     -0.01508
      8       3.8091     -0.00002
      9       4.5434     -0.00000
     10       4.6069     -0.00000
     11       5.5852     -0.00000
     12       5.9190     -0.00000
     13       6.3636     -0.00000
     14       7.3503     -0.00000
     15       8.0120     -0.00000
     16       8.7284      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2509     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2529     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2504     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2501     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2502     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2502     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8157      1.00000
      2      -0.7946      1.00000
      3      -0.7448      1.00000
      4       0.0480      1.00000
      5       0.0702      1.00000
      6       0.0967      1.00000
      7       1.1109      1.00000
      8       1.1330      1.00000
      9       1.8171      1.00000
     10       2.7054      1.00352
     11       4.0958     -0.00000
     12       4.1291     -0.00000
     13       5.9157     -0.00000
     14       5.9699     -0.00000
     15       5.9728     -0.00000
     16       8.0299     -0.00000
 Fermi energy:         3.1518139761

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8250      1.00000
      2      -9.9719      1.00000
      3      -8.5825      1.00000
      4      -6.7490      1.00000
      5      -4.3998      1.00000
      6      -1.5949      1.00000
      7       1.4771      1.00000
      8       4.5585     -0.00000
      9       5.3994     -0.00000
     10       7.9147     -0.00000
     11       7.9459     -0.00000
     12      11.8849      0.00000
     13      12.1415      0.00000
     14      16.1194      0.00000
     15      16.1299      0.00000
     16      16.1914      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4539      1.00000
      2      -9.5997      1.00000
      3      -8.2089      1.00000
      4      -6.3714      1.00000
      5      -4.0151      1.00000
      6      -1.2186      1.00000
      7       1.8567      1.00000
      8       4.8825     -0.00000
      9       5.7091     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8898      0.00000
     13      12.1651      0.00000
     14      12.2636      0.00000
     15      12.9013      0.00000
     16      13.7345      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4539      1.00000
      2      -9.5997      1.00000
      3      -8.2089      1.00000
      4      -6.3714      1.00000
      5      -4.0151      1.00000
      6      -1.2186      1.00000
      7       1.8567      1.00000
      8       4.8825     -0.00000
      9       5.7091     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8898      0.00000
     13      12.1651      0.00000
     14      12.2636      0.00000
     15      12.9013      0.00000
     16      13.7375      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4539      1.00000
      2      -9.5997      1.00000
      3      -8.2089      1.00000
      4      -6.3714      1.00000
      5      -4.0151      1.00000
      6      -1.2186      1.00000
      7       1.8567      1.00000
      8       4.8825     -0.00000
      9       5.7091     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8898      0.00000
     13      12.1651      0.00000
     14      12.2636      0.00000
     15      12.9013      0.00000
     16      13.7375      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -8.4824      1.00000
      3      -7.0873      1.00000
      4      -5.2386      1.00000
      5      -2.8643      1.00000
      6      -0.0952      1.00000
      7       2.9499      1.02584
      8       5.7370     -0.00000
      9       6.5891     -0.00000
     10       7.3478     -0.00000
     11       7.9419     -0.00000
     12       9.0644      0.00000
     13       9.1986      0.00000
     14       9.4109      0.00000
     15      10.7306      0.00000
     16      12.1421      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -8.4824      1.00000
      3      -7.0873      1.00000
      4      -5.2386      1.00000
      5      -2.8643      1.00000
      6      -0.0952      1.00000
      7       2.9499      1.02584
      8       5.7370     -0.00000
      9       6.5891     -0.00000
     10       7.3478     -0.00000
     11       7.9419     -0.00000
     12       9.0644      0.00000
     13       9.1986      0.00000
     14       9.4109      0.00000
     15      10.7306      0.00000
     16      12.1419      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -8.4824      1.00000
      3      -7.0873      1.00000
      4      -5.2386      1.00000
      5      -2.8643      1.00000
      6      -0.0952      1.00000
      7       2.9499      1.02584
      8       5.7370     -0.00000
      9       6.5891     -0.00000
     10       7.3478     -0.00000
     11       7.9419     -0.00000
     12       9.0644      0.00000
     13       9.1986      0.00000
     14       9.4109      0.00000
     15      10.7306      0.00000
     16      12.1541      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4813      1.00000
      2      -6.6164      1.00000
      3      -5.2164      1.00000
      4      -3.3566      1.00000
      5      -0.9882      1.00000
      6       1.5932      1.00000
      7       2.6126      1.00045
      8       3.5450     -0.00887
      9       4.8063     -0.00000
     10       5.0444     -0.00000
     11       6.5315     -0.00000
     12       7.5942     -0.00000
     13       8.2018     -0.00000
     14       8.6566      0.00000
     15      10.4999      0.00000
     16      10.7972      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4813      1.00000
      2      -6.6164      1.00000
      3      -5.2164      1.00000
      4      -3.3566      1.00000
      5      -0.9882      1.00000
      6       1.5932      1.00000
      7       2.6126      1.00045
      8       3.5450     -0.00887
      9       4.8063     -0.00000
     10       5.0444     -0.00000
     11       6.5315     -0.00000
     12       7.5942     -0.00000
     13       8.2018     -0.00000
     14       8.6566      0.00000
     15      10.4994      0.00000
     16      10.7939      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4813      1.00000
      2      -6.6164      1.00000
      3      -5.2164      1.00000
      4      -3.3566      1.00000
      5      -0.9882      1.00000
      6       1.5932      1.00000
      7       2.6126      1.00045
      8       3.5450     -0.00887
      9       4.8063     -0.00000
     10       5.0444     -0.00000
     11       6.5315     -0.00000
     12       7.5942     -0.00000
     13       8.2018     -0.00000
     14       8.6566      0.00000
     15      10.4995      0.00000
     16      10.7948      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8687      1.00000
      2      -3.9980      1.00000
      3      -2.6135      1.00000
      4      -1.5229      1.00000
      5      -0.9482      1.00000
      6      -0.5567      1.00000
      7       0.7997      1.00000
      8       1.9533      1.00000
      9       2.8071      1.01758
     10       4.3971     -0.00000
     11       5.0435     -0.00000
     12       7.1719     -0.00000
     13       7.4708     -0.00000
     14       9.6302      0.00000
     15      10.0121      0.00000
     16      10.3380      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8687      1.00000
      2      -3.9980      1.00000
      3      -2.6135      1.00000
      4      -1.5229      1.00000
      5      -0.9482      1.00000
      6      -0.5567      1.00000
      7       0.7997      1.00000
      8       1.9533      1.00000
      9       2.8071      1.01758
     10       4.3971     -0.00000
     11       5.0435     -0.00000
     12       7.1719     -0.00000
     13       7.4708     -0.00000
     14       9.6302      0.00000
     15      10.0117      0.00000
     16      10.3368      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8687      1.00000
      2      -3.9980      1.00000
      3      -2.6135      1.00000
      4      -1.5229      1.00000
      5      -0.9482      1.00000
      6      -0.5567      1.00000
      7       0.7997      1.00000
      8       1.9533      1.00000
      9       2.8071      1.01758
     10       4.3971     -0.00000
     11       5.0435     -0.00000
     12       7.1719     -0.00000
     13       7.4708     -0.00000
     14       9.6302      0.00000
     15      10.0119      0.00000
     16      10.3371      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7117      1.00000
      2      -8.8550      1.00000
      3      -7.4613      1.00000
      4      -5.6161      1.00000
      5      -3.2472      1.00000
      6      -0.4677      1.00000
      7       2.5982      1.00033
      8       5.5047     -0.00000
      9       6.3205     -0.00000
     10       8.6772      0.00000
     11       8.7262      0.00000
     12       9.9407      0.00000
     13      10.0079      0.00000
     14      10.4308      0.00000
     15      10.5852      0.00000
     16      11.4301      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7117      1.00000
      2      -8.8550      1.00000
      3      -7.4613      1.00000
      4      -5.6161      1.00000
      5      -3.2472      1.00000
      6      -0.4677      1.00000
      7       2.5982      1.00033
      8       5.5047     -0.00000
      9       6.3205     -0.00000
     10       8.6772      0.00000
     11       8.7262      0.00000
     12       9.9407      0.00000
     13      10.0079      0.00000
     14      10.4308      0.00000
     15      10.5852      0.00000
     16      11.4288      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7117      1.00000
      2      -8.8550      1.00000
      3      -7.4613      1.00000
      4      -5.6161      1.00000
      5      -3.2472      1.00000
      6      -0.4677      1.00000
      7       2.5982      1.00033
      8       5.5047     -0.00000
      9       6.3205     -0.00000
     10       8.6772      0.00000
     11       8.7262      0.00000
     12       9.9407      0.00000
     13      10.0079      0.00000
     14      10.4308      0.00000
     15      10.5852      0.00000
     16      11.4281      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0594      0.00000
     16      10.1454      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0594      0.00000
     16      10.0213      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0595      0.00000
     16      10.0532      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0595      0.00000
     16       9.9907      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0594      0.00000
     16      10.1400      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2257      1.00000
      2      -7.3634      1.00000
      3      -5.9648      1.00000
      4      -4.1069      1.00000
      5      -1.7270      1.00000
      6       0.9999      1.00000
      7       3.8656     -0.00000
      8       5.1429     -0.00000
      9       6.0010     -0.00000
     10       6.8472     -0.00000
     11       7.2146     -0.00000
     12       7.6036     -0.00000
     13       8.2644     -0.00000
     14       8.6239      0.00000
     15       9.0594      0.00000
     16      10.1230      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91229
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1569     -0.00000
     15       8.7649      0.00000
     16       9.4038      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91229
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1568     -0.00000
     15       8.7649      0.00000
     16       9.4052      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91229
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1568     -0.00000
     15       8.7649      0.00000
     16       9.4041      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91229
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1569     -0.00000
     15       8.7649      0.00000
     16       9.4036      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91229
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1568     -0.00000
     15       8.7649      0.00000
     16       9.4064      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -5.1196      1.00000
      3      -3.7218      1.00000
      4      -1.8716      1.00000
      5       0.2775      1.00000
      6       0.7620      1.00000
      7       1.7377      1.00000
      8       3.0351      0.91229
      9       3.4863     -0.01975
     10       4.8340     -0.00000
     11       6.0563     -0.00000
     12       6.8126     -0.00000
     13       7.2935     -0.00000
     14       8.1568     -0.00000
     15       8.7649      0.00000
     16       9.4056      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0136      1.00000
      2      -2.9901      1.00000
      3      -2.1449      1.00000
      4      -2.1297      1.00000
      5      -0.9977      1.00000
      6      -0.6073      1.00000
      7       0.9250      1.00000
      8       1.6597      1.00000
      9       3.5603     -0.00695
     10       3.6960     -0.00041
     11       5.7839     -0.00000
     12       6.2190     -0.00000
     13       6.8461     -0.00000
     14       7.6594     -0.00000
     15       8.7449      0.00000
     16       8.8900      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0136      1.00000
      2      -2.9901      1.00000
      3      -2.1449      1.00000
      4      -2.1297      1.00000
      5      -0.9977      1.00000
      6      -0.6073      1.00000
      7       0.9250      1.00000
      8       1.6597      1.00000
      9       3.5603     -0.00695
     10       3.6960     -0.00041
     11       5.7839     -0.00000
     12       6.2190     -0.00000
     13       6.8461     -0.00000
     14       7.6594     -0.00000
     15       8.7449      0.00000
     16       8.8895      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0136      1.00000
      2      -2.9901      1.00000
      3      -2.1449      1.00000
      4      -2.1297      1.00000
      5      -0.9977      1.00000
      6      -0.6073      1.00000
      7       0.9250      1.00000
      8       1.6597      1.00000
      9       3.5603     -0.00695
     10       3.6960     -0.00041
     11       5.7839     -0.00000
     12       6.2190     -0.00000
     13       6.8461     -0.00000
     14       7.6594     -0.00000
     15       8.7450      0.00000
     16       8.8901      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.4936      1.00000
      3      -4.0942      1.00000
      4      -2.2332      1.00000
      5       0.0964      1.00000
      6       2.5404      1.00007
      7       3.5095     -0.01507
      8       3.8091     -0.00002
      9       4.5434     -0.00000
     10       4.6069     -0.00000
     11       5.5852     -0.00000
     12       5.9190     -0.00000
     13       6.3636     -0.00000
     14       7.3503     -0.00000
     15       8.0120     -0.00000
     16       8.7249      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.4936      1.00000
      3      -4.0942      1.00000
      4      -2.2332      1.00000
      5       0.0964      1.00000
      6       2.5404      1.00007
      7       3.5095     -0.01508
      8       3.8091     -0.00002
      9       4.5434     -0.00000
     10       4.6069     -0.00000
     11       5.5852     -0.00000
     12       5.9190     -0.00000
     13       6.3636     -0.00000
     14       7.3503     -0.00000
     15       8.0120     -0.00000
     16       8.7256      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.4936      1.00000
      3      -4.0942      1.00000
      4      -2.2332      1.00000
      5       0.0964      1.00000
      6       2.5404      1.00007
      7       3.5095     -0.01508
      8       3.8091     -0.00002
      9       4.5434     -0.00000
     10       4.6069     -0.00000
     11       5.5852     -0.00000
     12       5.9190     -0.00000
     13       6.3636     -0.00000
     14       7.3503     -0.00000
     15       8.0120     -0.00000
     16       8.7250      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2597     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2501     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2501     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2502     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2505     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7496      1.00000
      2      -2.8743      1.00000
      3      -1.5028      1.00000
      4      -0.4194      1.00000
      5       0.1438      1.00000
      6       0.5321      1.00000
      7       1.8625      1.00000
      8       2.5931      1.00028
      9       2.9962      0.98484
     10       3.5389     -0.00970
     11       4.1858     -0.00000
     12       5.3214     -0.00000
     13       5.5923     -0.00000
     14       6.3769     -0.00000
     15       7.0937     -0.00000
     16       8.2502     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8157      1.00000
      2      -0.7946      1.00000
      3      -0.7448      1.00000
      4       0.0480      1.00000
      5       0.0702      1.00000
      6       0.0967      1.00000
      7       1.1109      1.00000
      8       1.1330      1.00000
      9       1.8171      1.00000
     10       2.7054      1.00352
     11       4.0958     -0.00000
     12       4.1291     -0.00000
     13       5.9157     -0.00000
     14       5.9699     -0.00000
     15       5.9728     -0.00000
     16       8.0182     -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
  8.064  13.765   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.765  23.491   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.765  23.491   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.096 -62.008  -0.000  -0.060  -0.000   0.000  -0.026   0.000
-62.008  33.119   0.000   0.023   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.060   0.023  -0.000   1.721   0.000   0.000  -0.264  -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
 -0.026   0.016   0.000  -0.264  -0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.1526: real time    126.0230
    FORNL :  cpu time      0.4277: real time      0.4327
    FORCOR:  cpu time      1.9654: real time      1.9772
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.142E-05 -.531E-05 0.181E+03   0.432E-13 0.274E-13 -.180E+03   0.157E-05 0.427E-05 -.131E+01
   0.246E-05 0.458E-05 0.893E+02   -.481E-14 -.259E-14 -.894E+02   -.304E-05 -.317E-05 0.148E+00
   0.184E-05 -.870E-07 -.155E+01   -.131E-12 -.721E-13 0.139E+01   0.391E-06 -.292E-06 0.164E+00
   -.363E-05 0.948E-05 -.907E+02   0.127E-12 0.778E-13 0.906E+02   0.418E-05 -.121E-04 0.466E-01
   0.529E-06 0.822E-06 -.178E+03   -.443E-13 -.273E-13 0.177E+03   -.473E-07 -.153E-05 0.949E+00
 -----------------------------------------------------------------------------------------------
   -.142E-05 0.943E-05 -.229E-02   -.971E-14 0.313E-14 0.568E-13   0.305E-05 -.128E-04 -.213E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.141750
      0.00000      0.00000      2.33311        -0.000002      0.000002      0.125428
      1.42873      0.82488      4.67551         0.000002      0.000000      0.001104
      2.85746      1.64976      7.04381         0.000001     -0.000001      0.006051
      0.00000      0.00000      9.44652         0.000000      0.000000      0.009167
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000004     -0.002343


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80684907 eV

  energy  without entropy=      -13.81440350  energy(sigma->0) =      -13.80936721
 
 d Force = 0.1413774E-03[ 0.873E-04, 0.195E-03]  d Energy = 0.1336975E-03 0.768E-05
 d Force = 0.1410816E+01[ 0.141E+01, 0.141E+01]  d Ewald  = 0.1410816E+01-0.812E-07


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


    POTLOK:  cpu time      1.9685: real time      1.9798


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.588E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.6792
 eigenvalue spectrum of G is  7.6792


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


    WAVPRE:  cpu time      0.0061: real time      0.0571
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0491: real time      0.0494
    POTLOK:  cpu time      1.9626: real time      1.9739
    EDDIAG:  cpu time    180.8567: real time    182.3330
    CHARGE:  cpu time      0.1721: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   2508.5316: real time   2529.8360


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


    POTLOK:  cpu time      0.7285: real time      0.7342
    SETDIJ:  cpu time      1.2498: real time      1.2551
    TRIAL :  cpu time    180.9990: real time    182.5107
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    183.1578: real time    184.6830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3906999E-04  (-0.1981657E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0014490 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.87008710
  -Hartree energ DENC   =      -680.00707241
  -exchange      EXHF   =        33.16726027
  -V(xc)+E(xc)   XCENC  =       -83.58368498
  PAW double counting   =    101088.01509484  -100987.05331488
  entropy T*S    EENTRO =         0.00754707
  eigenvalues    EBANDS =       -34.80411472
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80680156 eV

  energy without entropy =      -13.81434862  energy(sigma->0) =      -13.80931725
  exchange ACFDT corr.  =         0.00043546  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7284
    SETDIJ:  cpu time      1.2513: real time      1.2563
    TRIAL :  cpu time    180.7802: real time    182.3085
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.9287: real time    184.4696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3277490E-04  (-0.2808152E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014483 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.87008710
  -Hartree energ DENC   =      -679.90193181
  -exchange      EXHF   =        33.16680077
  -V(xc)+E(xc)   XCENC  =       -83.58383258
  PAW double counting   =    101087.04314505  -100986.08134062
  entropy T*S    EENTRO =         0.00753880
  eigenvalues    EBANDS =       -34.90862802
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80676878 eV

  energy without entropy =      -13.81430758  energy(sigma->0) =      -13.80928172
  exchange ACFDT corr.  =         0.00042752  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7282
    SETDIJ:  cpu time      1.2446: real time      1.2498
    TRIAL :  cpu time    181.0172: real time    182.5363
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.1600: real time    184.6919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5096338E-04  (-0.9950384E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014479 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.87008710
  -Hartree energ DENC   =      -679.85982086
  -exchange      EXHF   =        33.16661537
  -V(xc)+E(xc)   XCENC  =       -83.58391046
  PAW double counting   =    101088.62782806  -100987.66603392
  entropy T*S    EENTRO =         0.00754962
  eigenvalues    EBANDS =       -34.95050809
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80681975 eV

  energy without entropy =      -13.81436937  energy(sigma->0) =      -13.80933629
  exchange ACFDT corr.  =         0.00042509  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2413: real time      1.2466
    TRIAL :  cpu time    181.3324: real time    182.8557
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    183.4717: real time    185.0075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4104579E-04  (-0.3377253E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014477 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.87008710
  -Hartree energ DENC   =      -679.88997488
  -exchange      EXHF   =        33.16657352
  -V(xc)+E(xc)   XCENC  =       -83.58391940
  PAW double counting   =    101091.61572380  -100990.65394026
  entropy T*S    EENTRO =         0.00755706
  eigenvalues    EBANDS =       -34.92034455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80686079 eV

  energy without entropy =      -13.81441785  energy(sigma->0) =      -13.80937981
  exchange ACFDT corr.  =         0.00042954  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      1.2467: real time      1.2522
    TRIAL :  cpu time    181.0629: real time    182.5782
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    183.2061: real time    184.7343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859895E-05  (-0.1610784E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014472 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.87008710
  -Hartree energ DENC   =      -679.92062324
  -exchange      EXHF   =        33.16663292
  -V(xc)+E(xc)   XCENC  =       -83.58389890
  PAW double counting   =    101094.81481507  -100993.85305655
  entropy T*S    EENTRO =         0.00755575
  eigenvalues    EBANDS =       -34.88976036
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80686265 eV

  energy without entropy =      -13.81441841  energy(sigma->0) =      -13.80938124
  exchange ACFDT corr.  =         0.00043331  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7267
    SETDIJ:  cpu time      1.2447: real time      1.2501
    TRIAL :  cpu time    180.5112: real time    182.0403
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.6527: real time    184.1944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1305016E-05  (-0.2106685E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014464 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.87008710
  -Hartree energ DENC   =      -679.91593888
  -exchange      EXHF   =        33.16665648
  -V(xc)+E(xc)   XCENC  =       -83.58389513
  PAW double counting   =    101097.20651300  -100996.24477149
  entropy T*S    EENTRO =         0.00755427
  eigenvalues    EBANDS =       -34.89445245
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80686135 eV

  energy without entropy =      -13.81441562  energy(sigma->0) =      -13.80937944
  exchange ACFDT corr.  =         0.00043326  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2445: real time      1.2502
    TRIAL :  cpu time    181.3517: real time    182.8697
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.6003: real time    182.0906
    CHARGE:  cpu time      0.1721: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    364.0933: real time    367.1146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4525253E-05  (-0.6495850E-05)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014455 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.87008710
  -Hartree energ DENC   =      -679.89891746
  -exchange      EXHF   =        33.16663927
  -V(xc)+E(xc)   XCENC  =       -83.58390455
  PAW double counting   =    101099.08954629  -100998.12780142
  entropy T*S    EENTRO =         0.00755390
  eigenvalues    EBANDS =       -34.91143429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80686587 eV

  energy without entropy =      -13.81441977  energy(sigma->0) =      -13.80938384
  exchange ACFDT corr.  =         0.00043199  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0055


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8350       2 -69.8427       3 -69.7607       4 -69.8812       5 -69.8465
 
 
 
 E-fermi :   3.1519     XC(G=0):  -5.1338     alpha+bet : -8.9779

 Fermi energy:         3.1519389198

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.9710      1.00000
      3      -8.5822      1.00000
      4      -6.7485      1.00000
      5      -4.4012      1.00000
      6      -1.5955      1.00000
      7       1.4762      1.00000
      8       4.5579     -0.00000
      9       5.3998     -0.00000
     10       7.9148     -0.00000
     11       7.9458     -0.00000
     12      11.8848      0.00000
     13      12.1415      0.00000
     14      16.1168      0.00000
     15      16.1277      0.00000
     16      16.1319      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4561      1.00000
      2      -9.5989      1.00000
      3      -8.2085      1.00000
      4      -6.3709      1.00000
      5      -4.0164      1.00000
      6      -1.2192      1.00000
      7       1.8559      1.00000
      8       4.8819     -0.00000
      9       5.7095     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8875      0.00000
     13      12.1650      0.00000
     14      12.2642      0.00000
     15      12.9013      0.00000
     16      13.7559      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4561      1.00000
      2      -9.5989      1.00000
      3      -8.2085      1.00000
      4      -6.3709      1.00000
      5      -4.0164      1.00000
      6      -1.2192      1.00000
      7       1.8559      1.00000
      8       4.8819     -0.00000
      9       5.7095     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8875      0.00000
     13      12.1650      0.00000
     14      12.2642      0.00000
     15      12.9013      0.00000
     16      13.7807      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4561      1.00000
      2      -9.5989      1.00000
      3      -8.2085      1.00000
      4      -6.3709      1.00000
      5      -4.0164      1.00000
      6      -1.2192      1.00000
      7       1.8559      1.00000
      8       4.8819     -0.00000
      9       5.7095     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8875      0.00000
     13      12.1650      0.00000
     14      12.2642      0.00000
     15      12.9013      0.00000
     16      13.7347      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3426      1.00000
      2      -8.4816      1.00000
      3      -7.0869      1.00000
      4      -5.2381      1.00000
      5      -2.8657      1.00000
      6      -0.0959      1.00000
      7       2.9492      1.02643
      8       5.7363     -0.00000
      9       6.5894     -0.00000
     10       7.3457     -0.00000
     11       7.9429     -0.00000
     12       9.0647      0.00000
     13       9.1986      0.00000
     14       9.4110      0.00000
     15      10.7310      0.00000
     16      12.1565      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3426      1.00000
      2      -8.4816      1.00000
      3      -7.0869      1.00000
      4      -5.2381      1.00000
      5      -2.8657      1.00000
      6      -0.0959      1.00000
      7       2.9492      1.02643
      8       5.7363     -0.00000
      9       6.5894     -0.00000
     10       7.3457     -0.00000
     11       7.9429     -0.00000
     12       9.0647      0.00000
     13       9.1986      0.00000
     14       9.4110      0.00000
     15      10.7310      0.00000
     16      12.1391      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3426      1.00000
      2      -8.4816      1.00000
      3      -7.0869      1.00000
      4      -5.2381      1.00000
      5      -2.8657      1.00000
      6      -0.0959      1.00000
      7       2.9492      1.02643
      8       5.7363     -0.00000
      9       6.5894     -0.00000
     10       7.3457     -0.00000
     11       7.9429     -0.00000
     12       9.0647      0.00000
     13       9.1986      0.00000
     14       9.4110      0.00000
     15      10.7310      0.00000
     16      12.1389      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4835      1.00000
      2      -6.6156      1.00000
      3      -5.2161      1.00000
      4      -3.3561      1.00000
      5      -0.9896      1.00000
      6       1.5925      1.00000
      7       2.6109      1.00046
      8       3.5455     -0.00885
      9       4.8067     -0.00000
     10       5.0437     -0.00000
     11       6.5321     -0.00000
     12       7.5936     -0.00000
     13       8.2021     -0.00000
     14       8.6552      0.00000
     15      10.4993      0.00000
     16      10.7927      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4835      1.00000
      2      -6.6156      1.00000
      3      -5.2161      1.00000
      4      -3.3561      1.00000
      5      -0.9896      1.00000
      6       1.5925      1.00000
      7       2.6109      1.00046
      8       3.5455     -0.00885
      9       4.8067     -0.00000
     10       5.0437     -0.00000
     11       6.5321     -0.00000
     12       7.5936     -0.00000
     13       8.2021     -0.00000
     14       8.6552      0.00000
     15      10.4992      0.00000
     16      10.7913      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4835      1.00000
      2      -6.6156      1.00000
      3      -5.2161      1.00000
      4      -3.3561      1.00000
      5      -0.9896      1.00000
      6       1.5925      1.00000
      7       2.6109      1.00046
      8       3.5455     -0.00885
      9       4.8067     -0.00000
     10       5.0437     -0.00000
     11       6.5321     -0.00000
     12       7.5936     -0.00000
     13       8.2021     -0.00000
     14       8.6552      0.00000
     15      10.4996      0.00000
     16      10.7975      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8710      1.00000
      2      -3.9971      1.00000
      3      -2.6132      1.00000
      4      -1.5254      1.00000
      5      -0.9471      1.00000
      6      -0.5560      1.00000
      7       0.8000      1.00000
      8       1.9524      1.00000
      9       2.8074      1.01761
     10       4.3965     -0.00000
     11       5.0422     -0.00000
     12       7.1715     -0.00000
     13       7.4698     -0.00000
     14       9.6296      0.00000
     15      10.0110      0.00000
     16      10.3374      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8710      1.00000
      2      -3.9971      1.00000
      3      -2.6132      1.00000
      4      -1.5254      1.00000
      5      -0.9471      1.00000
      6      -0.5560      1.00000
      7       0.8000      1.00000
      8       1.9524      1.00000
      9       2.8074      1.01761
     10       4.3965     -0.00000
     11       5.0422     -0.00000
     12       7.1715     -0.00000
     13       7.4698     -0.00000
     14       9.6296      0.00000
     15      10.0110      0.00000
     16      10.3372      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8710      1.00000
      2      -3.9971      1.00000
      3      -2.6132      1.00000
      4      -1.5254      1.00000
      5      -0.9471      1.00000
      6      -0.5560      1.00000
      7       0.8000      1.00000
      8       1.9524      1.00000
      9       2.8074      1.01761
     10       4.3965     -0.00000
     11       5.0422     -0.00000
     12       7.1715     -0.00000
     13       7.4698     -0.00000
     14       9.6296      0.00000
     15      10.0109      0.00000
     16      10.3384      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7139      1.00000
      2      -8.8541      1.00000
      3      -7.4609      1.00000
      4      -5.6156      1.00000
      5      -3.2485      1.00000
      6      -0.4684      1.00000
      7       2.5974      1.00032
      8       5.5041     -0.00000
      9       6.3210     -0.00000
     10       8.6766      0.00000
     11       8.7266      0.00000
     12       9.9386      0.00000
     13      10.0048      0.00000
     14      10.4330      0.00000
     15      10.5852      0.00000
     16      11.4292      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7139      1.00000
      2      -8.8541      1.00000
      3      -7.4609      1.00000
      4      -5.6156      1.00000
      5      -3.2485      1.00000
      6      -0.4684      1.00000
      7       2.5974      1.00032
      8       5.5041     -0.00000
      9       6.3210     -0.00000
     10       8.6766      0.00000
     11       8.7266      0.00000
     12       9.9386      0.00000
     13      10.0048      0.00000
     14      10.4330      0.00000
     15      10.5852      0.00000
     16      11.4292      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7139      1.00000
      2      -8.8541      1.00000
      3      -7.4609      1.00000
      4      -5.6156      1.00000
      5      -3.2485      1.00000
      6      -0.4684      1.00000
      7       2.5974      1.00032
      8       5.5041     -0.00000
      9       6.3210     -0.00000
     10       8.6766      0.00000
     11       8.7266      0.00000
     12       9.9386      0.00000
     13      10.0048      0.00000
     14      10.4330      0.00000
     15      10.5853      0.00000
     16      11.4460      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16      10.1431      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16       9.9807      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16       9.9711      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16      10.0057      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16       9.9833      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16       9.9802      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91218
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4043      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91218
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4039      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91218
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4056      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91218
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4073      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91218
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4056      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91218
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4069      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0164      1.00000
      2      -2.9919      1.00000
      3      -2.1446      1.00000
      4      -2.1283      1.00000
      5      -0.9972      1.00000
      6      -0.6068      1.00000
      7       0.9256      1.00000
      8       1.6601      1.00000
      9       3.5594     -0.00703
     10       3.6942     -0.00042
     11       5.7833     -0.00000
     12       6.2182     -0.00000
     13       6.8444     -0.00000
     14       7.6600     -0.00000
     15       8.7434      0.00000
     16       8.8903      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0164      1.00000
      2      -2.9919      1.00000
      3      -2.1446      1.00000
      4      -2.1283      1.00000
      5      -0.9972      1.00000
      6      -0.6068      1.00000
      7       0.9256      1.00000
      8       1.6601      1.00000
      9       3.5594     -0.00703
     10       3.6942     -0.00042
     11       5.7833     -0.00000
     12       6.2182     -0.00000
     13       6.8444     -0.00000
     14       7.6600     -0.00000
     15       8.7434      0.00000
     16       8.8903      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0164      1.00000
      2      -2.9919      1.00000
      3      -2.1446      1.00000
      4      -2.1283      1.00000
      5      -0.9972      1.00000
      6      -0.6068      1.00000
      7       0.9256      1.00000
      8       1.6601      1.00000
      9       3.5594     -0.00703
     10       3.6942     -0.00042
     11       5.7833     -0.00000
     12       6.2182     -0.00000
     13       6.8444     -0.00000
     14       7.6600     -0.00000
     15       8.7434      0.00000
     16       8.8905      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3660      1.00000
      2      -5.4927      1.00000
      3      -4.0938      1.00000
      4      -2.2327      1.00000
      5       0.0950      1.00000
      6       2.5395      1.00007
      7       3.5079     -0.01492
      8       3.8073     -0.00002
      9       4.5435     -0.00000
     10       4.6078     -0.00000
     11       5.5857     -0.00000
     12       5.9197     -0.00000
     13       6.3627     -0.00000
     14       7.3510     -0.00000
     15       8.0125     -0.00000
     16       8.7243      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3660      1.00000
      2      -5.4927      1.00000
      3      -4.0938      1.00000
      4      -2.2327      1.00000
      5       0.0950      1.00000
      6       2.5395      1.00007
      7       3.5079     -0.01492
      8       3.8073     -0.00002
      9       4.5435     -0.00000
     10       4.6078     -0.00000
     11       5.5857     -0.00000
     12       5.9197     -0.00000
     13       6.3627     -0.00000
     14       7.3510     -0.00000
     15       8.0125     -0.00000
     16       8.7348      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3660      1.00000
      2      -5.4927      1.00000
      3      -4.0938      1.00000
      4      -2.2327      1.00000
      5       0.0950      1.00000
      6       2.5395      1.00007
      7       3.5079     -0.01492
      8       3.8073     -0.00002
      9       4.5435     -0.00000
     10       4.6078     -0.00000
     11       5.5857     -0.00000
     12       5.9197     -0.00000
     13       6.3627     -0.00000
     14       7.3510     -0.00000
     15       8.0125     -0.00000
     16       8.7264      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2507     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2521     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2501     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2500     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2500     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2500     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8205      1.00000
      2      -0.7945      1.00000
      3      -0.7471      1.00000
      4       0.0496      1.00000
      5       0.0673      1.00000
      6       0.1005      1.00000
      7       1.1073      1.00000
      8       1.1385      1.00000
      9       1.8173      1.00000
     10       2.7058      1.00354
     11       4.1047     -0.00000
     12       4.1212     -0.00000
     13       5.9163     -0.00000
     14       5.9669     -0.00000
     15       5.9713     -0.00000
     16       8.0293     -0.00000
 Fermi energy:         3.1519389198

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8271      1.00000
      2      -9.9710      1.00000
      3      -8.5822      1.00000
      4      -6.7485      1.00000
      5      -4.4012      1.00000
      6      -1.5955      1.00000
      7       1.4762      1.00000
      8       4.5579     -0.00000
      9       5.3998     -0.00000
     10       7.9148     -0.00000
     11       7.9458     -0.00000
     12      11.8848      0.00000
     13      12.1415      0.00000
     14      16.1152      0.00000
     15      16.1271      0.00000
     16      16.1807      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4561      1.00000
      2      -9.5989      1.00000
      3      -8.2085      1.00000
      4      -6.3709      1.00000
      5      -4.0164      1.00000
      6      -1.2192      1.00000
      7       1.8559      1.00000
      8       4.8819     -0.00000
      9       5.7095     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8875      0.00000
     13      12.1650      0.00000
     14      12.2642      0.00000
     15      12.9013      0.00000
     16      13.7346      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4561      1.00000
      2      -9.5989      1.00000
      3      -8.2085      1.00000
      4      -6.3709      1.00000
      5      -4.0164      1.00000
      6      -1.2192      1.00000
      7       1.8559      1.00000
      8       4.8819     -0.00000
      9       5.7095     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8875      0.00000
     13      12.1650      0.00000
     14      12.2642      0.00000
     15      12.9013      0.00000
     16      13.7374      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4561      1.00000
      2      -9.5989      1.00000
      3      -8.2085      1.00000
      4      -6.3709      1.00000
      5      -4.0164      1.00000
      6      -1.2192      1.00000
      7       1.8559      1.00000
      8       4.8819     -0.00000
      9       5.7095     -0.00000
     10       8.2098     -0.00000
     11       8.2380     -0.00000
     12      11.8875      0.00000
     13      12.1650      0.00000
     14      12.2642      0.00000
     15      12.9013      0.00000
     16      13.7374      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3426      1.00000
      2      -8.4816      1.00000
      3      -7.0869      1.00000
      4      -5.2381      1.00000
      5      -2.8657      1.00000
      6      -0.0959      1.00000
      7       2.9492      1.02643
      8       5.7363     -0.00000
      9       6.5894     -0.00000
     10       7.3457     -0.00000
     11       7.9429     -0.00000
     12       9.0647      0.00000
     13       9.1986      0.00000
     14       9.4110      0.00000
     15      10.7310      0.00000
     16      12.1391      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3426      1.00000
      2      -8.4816      1.00000
      3      -7.0869      1.00000
      4      -5.2381      1.00000
      5      -2.8657      1.00000
      6      -0.0959      1.00000
      7       2.9492      1.02643
      8       5.7363     -0.00000
      9       6.5894     -0.00000
     10       7.3457     -0.00000
     11       7.9429     -0.00000
     12       9.0647      0.00000
     13       9.1986      0.00000
     14       9.4110      0.00000
     15      10.7310      0.00000
     16      12.1391      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3426      1.00000
      2      -8.4816      1.00000
      3      -7.0869      1.00000
      4      -5.2381      1.00000
      5      -2.8657      1.00000
      6      -0.0959      1.00000
      7       2.9492      1.02643
      8       5.7363     -0.00000
      9       6.5894     -0.00000
     10       7.3457     -0.00000
     11       7.9429     -0.00000
     12       9.0647      0.00000
     13       9.1986      0.00000
     14       9.4110      0.00000
     15      10.7310      0.00000
     16      12.1494      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4835      1.00000
      2      -6.6156      1.00000
      3      -5.2161      1.00000
      4      -3.3561      1.00000
      5      -0.9896      1.00000
      6       1.5925      1.00000
      7       2.6109      1.00046
      8       3.5455     -0.00885
      9       4.8067     -0.00000
     10       5.0437     -0.00000
     11       6.5321     -0.00000
     12       7.5936     -0.00000
     13       8.2021     -0.00000
     14       8.6552      0.00000
     15      10.4997      0.00000
     16      10.7965      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4835      1.00000
      2      -6.6156      1.00000
      3      -5.2161      1.00000
      4      -3.3561      1.00000
      5      -0.9896      1.00000
      6       1.5925      1.00000
      7       2.6109      1.00046
      8       3.5455     -0.00885
      9       4.8067     -0.00000
     10       5.0437     -0.00000
     11       6.5321     -0.00000
     12       7.5936     -0.00000
     13       8.2021     -0.00000
     14       8.6552      0.00000
     15      10.4993      0.00000
     16      10.7936      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4835      1.00000
      2      -6.6156      1.00000
      3      -5.2161      1.00000
      4      -3.3561      1.00000
      5      -0.9896      1.00000
      6       1.5925      1.00000
      7       2.6109      1.00046
      8       3.5455     -0.00885
      9       4.8067     -0.00000
     10       5.0437     -0.00000
     11       6.5321     -0.00000
     12       7.5936     -0.00000
     13       8.2021     -0.00000
     14       8.6552      0.00000
     15      10.4993      0.00000
     16      10.7944      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8710      1.00000
      2      -3.9971      1.00000
      3      -2.6132      1.00000
      4      -1.5254      1.00000
      5      -0.9471      1.00000
      6      -0.5560      1.00000
      7       0.8000      1.00000
      8       1.9524      1.00000
      9       2.8074      1.01761
     10       4.3965     -0.00000
     11       5.0422     -0.00000
     12       7.1715     -0.00000
     13       7.4698     -0.00000
     14       9.6296      0.00000
     15      10.0114      0.00000
     16      10.3383      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8710      1.00000
      2      -3.9971      1.00000
      3      -2.6132      1.00000
      4      -1.5254      1.00000
      5      -0.9471      1.00000
      6      -0.5560      1.00000
      7       0.8000      1.00000
      8       1.9524      1.00000
      9       2.8074      1.01761
     10       4.3965     -0.00000
     11       5.0422     -0.00000
     12       7.1715     -0.00000
     13       7.4698     -0.00000
     14       9.6296      0.00000
     15      10.0111      0.00000
     16      10.3372      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8710      1.00000
      2      -3.9971      1.00000
      3      -2.6132      1.00000
      4      -1.5254      1.00000
      5      -0.9471      1.00000
      6      -0.5560      1.00000
      7       0.8000      1.00000
      8       1.9524      1.00000
      9       2.8074      1.01761
     10       4.3965     -0.00000
     11       5.0422     -0.00000
     12       7.1715     -0.00000
     13       7.4698     -0.00000
     14       9.6296      0.00000
     15      10.0112      0.00000
     16      10.3375      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7139      1.00000
      2      -8.8541      1.00000
      3      -7.4609      1.00000
      4      -5.6156      1.00000
      5      -3.2485      1.00000
      6      -0.4684      1.00000
      7       2.5974      1.00032
      8       5.5041     -0.00000
      9       6.3210     -0.00000
     10       8.6766      0.00000
     11       8.7266      0.00000
     12       9.9386      0.00000
     13      10.0048      0.00000
     14      10.4330      0.00000
     15      10.5852      0.00000
     16      11.4304      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7139      1.00000
      2      -8.8541      1.00000
      3      -7.4609      1.00000
      4      -5.6156      1.00000
      5      -3.2485      1.00000
      6      -0.4684      1.00000
      7       2.5974      1.00032
      8       5.5041     -0.00000
      9       6.3210     -0.00000
     10       8.6766      0.00000
     11       8.7266      0.00000
     12       9.9386      0.00000
     13      10.0048      0.00000
     14      10.4330      0.00000
     15      10.5852      0.00000
     16      11.4297      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7139      1.00000
      2      -8.8541      1.00000
      3      -7.4609      1.00000
      4      -5.6156      1.00000
      5      -3.2485      1.00000
      6      -0.4684      1.00000
      7       2.5974      1.00032
      8       5.5041     -0.00000
      9       6.3210     -0.00000
     10       8.6766      0.00000
     11       8.7266      0.00000
     12       9.9386      0.00000
     13      10.0048      0.00000
     14      10.4330      0.00000
     15      10.5852      0.00000
     16      11.4291      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16      10.1448      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16      10.0147      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16      10.0452      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16       9.9868      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16      10.1392      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2279      1.00000
      2      -7.3625      1.00000
      3      -5.9645      1.00000
      4      -4.1065      1.00000
      5      -1.7284      1.00000
      6       0.9993      1.00000
      7       3.8648     -0.00000
      8       5.1410     -0.00000
      9       6.0017     -0.00000
     10       6.8466     -0.00000
     11       7.2149     -0.00000
     12       7.6040     -0.00000
     13       8.2616     -0.00000
     14       8.6259      0.00000
     15       9.0597      0.00000
     16      10.1205      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91219
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4038      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91219
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4050      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91219
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4045      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91219
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4035      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91219
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4064      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9922      1.00000
      2      -5.1187      1.00000
      3      -3.7214      1.00000
      4      -1.8712      1.00000
      5       0.2756      1.00000
      6       0.7609      1.00000
      7       1.7382      1.00000
      8       3.0352      0.91219
      9       3.4859     -0.01979
     10       4.8344     -0.00000
     11       6.0556     -0.00000
     12       6.8109     -0.00000
     13       7.2925     -0.00000
     14       8.1572     -0.00000
     15       8.7642      0.00000
     16       9.4055      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0164      1.00000
      2      -2.9919      1.00000
      3      -2.1446      1.00000
      4      -2.1283      1.00000
      5      -0.9972      1.00000
      6      -0.6068      1.00000
      7       0.9256      1.00000
      8       1.6601      1.00000
      9       3.5594     -0.00703
     10       3.6942     -0.00042
     11       5.7833     -0.00000
     12       6.2182     -0.00000
     13       6.8444     -0.00000
     14       7.6600     -0.00000
     15       8.7434      0.00000
     16       8.8907      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0164      1.00000
      2      -2.9919      1.00000
      3      -2.1446      1.00000
      4      -2.1283      1.00000
      5      -0.9972      1.00000
      6      -0.6068      1.00000
      7       0.9256      1.00000
      8       1.6601      1.00000
      9       3.5594     -0.00703
     10       3.6942     -0.00042
     11       5.7833     -0.00000
     12       6.2182     -0.00000
     13       6.8444     -0.00000
     14       7.6600     -0.00000
     15       8.7434      0.00000
     16       8.8903      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0164      1.00000
      2      -2.9919      1.00000
      3      -2.1446      1.00000
      4      -2.1283      1.00000
      5      -0.9972      1.00000
      6      -0.6068      1.00000
      7       0.9256      1.00000
      8       1.6601      1.00000
      9       3.5594     -0.00703
     10       3.6942     -0.00042
     11       5.7833     -0.00000
     12       6.2182     -0.00000
     13       6.8444     -0.00000
     14       7.6600     -0.00000
     15       8.7435      0.00000
     16       8.8908      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3660      1.00000
      2      -5.4927      1.00000
      3      -4.0938      1.00000
      4      -2.2327      1.00000
      5       0.0950      1.00000
      6       2.5395      1.00007
      7       3.5079     -0.01492
      8       3.8073     -0.00002
      9       4.5435     -0.00000
     10       4.6078     -0.00000
     11       5.5857     -0.00000
     12       5.9197     -0.00000
     13       6.3627     -0.00000
     14       7.3510     -0.00000
     15       8.0125     -0.00000
     16       8.7243      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3660      1.00000
      2      -5.4927      1.00000
      3      -4.0938      1.00000
      4      -2.2327      1.00000
      5       0.0950      1.00000
      6       2.5395      1.00007
      7       3.5079     -0.01492
      8       3.8073     -0.00002
      9       4.5435     -0.00000
     10       4.6078     -0.00000
     11       5.5857     -0.00000
     12       5.9197     -0.00000
     13       6.3627     -0.00000
     14       7.3510     -0.00000
     15       8.0125     -0.00000
     16       8.7245      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3660      1.00000
      2      -5.4927      1.00000
      3      -4.0938      1.00000
      4      -2.2327      1.00000
      5       0.0950      1.00000
      6       2.5395      1.00007
      7       3.5079     -0.01492
      8       3.8073     -0.00002
      9       4.5435     -0.00000
     10       4.6078     -0.00000
     11       5.5857     -0.00000
     12       5.9197     -0.00000
     13       6.3627     -0.00000
     14       7.3510     -0.00000
     15       8.0125     -0.00000
     16       8.7243      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2573     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2500     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2500     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2500     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2503     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7519      1.00000
      2      -2.8734      1.00000
      3      -1.5024      1.00000
      4      -0.4220      1.00000
      5       0.1449      1.00000
      6       0.5328      1.00000
      7       1.8628      1.00000
      8       2.5910      1.00028
      9       2.9952      0.98458
     10       3.5403     -0.00965
     11       4.1858     -0.00000
     12       5.3215     -0.00000
     13       5.5918     -0.00000
     14       6.3760     -0.00000
     15       7.0939     -0.00000
     16       8.2500     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8205      1.00000
      2      -0.7945      1.00000
      3      -0.7471      1.00000
      4       0.0496      1.00000
      5       0.0673      1.00000
      6       0.1005      1.00000
      7       1.1073      1.00000
      8       1.1385      1.00000
      9       1.8173      1.00000
     10       2.7058      1.00354
     11       4.1047     -0.00000
     12       4.1212     -0.00000
     13       5.9163     -0.00000
     14       5.9669     -0.00000
     15       5.9713     -0.00000
     16       8.0179     -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
  8.064  13.766   0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493   0.000  -0.003  -0.000  -0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.766  23.493   0.000  -0.003   0.000  -0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.101 -62.010  -0.000  -0.061  -0.000   0.000  -0.026   0.000
-62.010  33.121   0.000   0.023   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.061   0.023  -0.000   1.721  -0.000   0.000  -0.264  -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
 -0.026   0.015   0.000  -0.264   0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.6149: real time    126.4944
    FORNL :  cpu time      0.4304: real time      0.4354
    FORCOR:  cpu time      1.9642: real time      1.9756
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.369E-06 0.104E-05 0.181E+03   0.435E-13 0.277E-13 -.180E+03   0.715E-06 -.165E-05 -.131E+01
   -.863E-06 0.579E-06 0.893E+02   -.594E-14 -.432E-14 -.893E+02   0.908E-06 0.385E-06 0.151E+00
   0.592E-06 0.386E-05 -.155E+01   -.125E-12 -.708E-13 0.139E+01   0.165E-07 -.418E-05 0.164E+00
   -.647E-06 0.371E-06 -.906E+02   0.121E-12 0.731E-13 0.906E+02   0.643E-06 -.123E-05 0.457E-01
   -.750E-06 -.264E-05 -.178E+03   -.436E-13 -.225E-13 0.177E+03   0.725E-06 0.419E-05 0.950E+00
 -----------------------------------------------------------------------------------------------
   -.418E-05 0.215E-05 -.135E-01   -.971E-14 0.313E-14 -.853E-13   0.301E-05 -.247E-05 0.524E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.140134
      0.00000      0.00000      2.33311        -0.000001      0.000000      0.123082
      1.42873      0.82488      4.67597        -0.000000     -0.000001     -0.000785
      2.85746      1.64976      7.04457         0.000000     -0.000001      0.006096
      0.00000      0.00000      9.44736         0.000001      0.000002      0.011740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.007934


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80686587 eV

  energy  without entropy=      -13.81441977  energy(sigma->0) =      -13.80938384
 
 d Force = 0.1353846E-04[ 0.142E-04, 0.129E-04]  d Energy = 0.1680557E-04-0.327E-05
 d Force = 0.2194344E+00[ 0.219E+00, 0.219E+00]  d Ewald  = 0.2194344E+00-0.514E-10


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


    POTLOK:  cpu time      1.9671: real time      1.9784


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.847E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7356
 eigenvalue spectrum of G is  2.7356


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


    WAVPRE:  cpu time      0.0060: real time      0.0677
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0493: real time      0.0495
    POTLOK:  cpu time      1.9671: real time      1.9791
    EDDIAG:  cpu time    180.7145: real time    182.2047
    CHARGE:  cpu time      0.1723: real time      0.1738
 writing wavefunctions
     LOOP+:  cpu time   1776.0781: real time   1791.7017


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


    POTLOK:  cpu time      0.7317: real time      0.7375
    SETDIJ:  cpu time      1.2338: real time      1.2392
    TRIAL :  cpu time    180.7224: real time    182.2541
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.8682: real time    184.4137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3122842E-03  (-0.6156983E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014379 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.48568034
  -exchange      EXHF   =        33.16878342
  -V(xc)+E(xc)   XCENC  =       -83.58319082
  PAW double counting   =    101110.06475217  -101009.10321034
  entropy T*S    EENTRO =         0.00760352
  eigenvalues    EBANDS =       -34.95791997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80654906 eV

  energy without entropy =      -13.81415258  energy(sigma->0) =      -13.80908357
  exchange ACFDT corr.  =         0.00045981  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2352: real time      1.2406
    TRIAL :  cpu time    181.1450: real time    182.6772
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.2788: real time    184.8238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8821012E-04  (-0.8945696E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0014349 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.49599014
  -exchange      EXHF   =        33.16917913
  -V(xc)+E(xc)   XCENC  =       -83.58307696
  PAW double counting   =    101111.47058831  -101010.50905896
  entropy T*S    EENTRO =         0.00760360
  eigenvalues    EBANDS =       -34.94800429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80646085 eV

  energy without entropy =      -13.81406446  energy(sigma->0) =      -13.80899539
  exchange ACFDT corr.  =         0.00045602  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7281
    SETDIJ:  cpu time      1.2370: real time      1.2421
    TRIAL :  cpu time    181.0596: real time    182.5960
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    183.1939: real time    184.7429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1931139E-03  (-0.2953477E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0014321 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.50736604
  -exchange      EXHF   =        33.16938190
  -V(xc)+E(xc)   XCENC  =       -83.58298731
  PAW double counting   =    101112.77346399  -101011.81192021
  entropy T*S    EENTRO =         0.00759518
  eigenvalues    EBANDS =       -34.93712843
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80665397 eV

  energy without entropy =      -13.81424915  energy(sigma->0) =      -13.80918569
  exchange ACFDT corr.  =         0.00045300  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7277
    SETDIJ:  cpu time      1.2420: real time      1.2473
    TRIAL :  cpu time    181.4823: real time    183.0258
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    183.6219: real time    185.1783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326900E-03  (-0.1448913E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0014297 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.52606542
  -exchange      EXHF   =        33.16967423
  -V(xc)+E(xc)   XCENC  =       -83.58289770
  PAW double counting   =    101114.94569613  -101013.98414592
  entropy T*S    EENTRO =         0.00759098
  eigenvalues    EBANDS =       -34.91894170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80678666 eV

  energy without entropy =      -13.81437764  energy(sigma->0) =      -13.80931698
  exchange ACFDT corr.  =         0.00044993  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7276
    SETDIJ:  cpu time      1.2373: real time      1.2428
    TRIAL :  cpu time    181.4681: real time    183.0065
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.6024: real time    185.1537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9386509E-05  (-0.6262376E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0014277 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.53416507
  -exchange      EXHF   =        33.16978234
  -V(xc)+E(xc)   XCENC  =       -83.58286362
  PAW double counting   =    101116.47218195  -101015.51061698
  entropy T*S    EENTRO =         0.00758968
  eigenvalues    EBANDS =       -34.91100418
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80679604 eV

  energy without entropy =      -13.81438573  energy(sigma->0) =      -13.80932594
  exchange ACFDT corr.  =         0.00044777  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2432: real time      1.2484
    TRIAL :  cpu time    181.1450: real time    182.6780
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    183.2848: real time    184.8312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8239294E-06  (-0.6864672E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014261 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.52983031
  -exchange      EXHF   =        33.16973990
  -V(xc)+E(xc)   XCENC  =       -83.58287292
  PAW double counting   =    101117.42477869  -101016.46320715
  entropy T*S    EENTRO =         0.00758507
  eigenvalues    EBANDS =       -34.91529329
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80679687 eV

  energy without entropy =      -13.81438194  energy(sigma->0) =      -13.80932523
  exchange ACFDT corr.  =         0.00044588  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2441: real time      1.2494
    TRIAL :  cpu time    181.0712: real time    182.6045
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.2128: real time    184.7587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1736113E-04  (-0.2000829E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014246 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.52366804
  -exchange      EXHF   =        33.16972086
  -V(xc)+E(xc)   XCENC  =       -83.58288435
  PAW double counting   =    101118.39052520  -101017.42893051
  entropy T*S    EENTRO =         0.00758445
  eigenvalues    EBANDS =       -34.92146100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80681423 eV

  energy without entropy =      -13.81439868  energy(sigma->0) =      -13.80934238
  exchange ACFDT corr.  =         0.00044433  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7272
    SETDIJ:  cpu time      1.2435: real time      1.2490
    TRIAL :  cpu time    181.4848: real time    183.0119
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    183.6252: real time    185.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003024E-04  (-0.1828921E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014235 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.51905859
  -exchange      EXHF   =        33.16966638
  -V(xc)+E(xc)   XCENC  =       -83.58289840
  PAW double counting   =    101119.06260791  -101018.10100871
  entropy T*S    EENTRO =         0.00758392
  eigenvalues    EBANDS =       -34.92601585
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80682426 eV

  energy without entropy =      -13.81440818  energy(sigma->0) =      -13.80935223
  exchange ACFDT corr.  =         0.00044357  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7273
    SETDIJ:  cpu time      1.2419: real time      1.2472
    TRIAL :  cpu time    180.5015: real time    182.0287
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    181.0349: real time    182.5251
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    363.6756: real time    366.7058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157227E-05  (-0.5972496E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014227 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.50091429
  -Hartree energ DENC   =      -680.51874434
  -exchange      EXHF   =        33.16966761
  -V(xc)+E(xc)   XCENC  =       -83.58290109
  PAW double counting   =    101119.49014091  -101018.52853794
  entropy T*S    EENTRO =         0.00758274
  eigenvalues    EBANDS =       -34.92631697
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80682542 eV

  energy without entropy =      -13.81440815  energy(sigma->0) =      -13.80935300
  exchange ACFDT corr.  =         0.00044327  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8663


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8320       2 -69.8394       3 -69.7595       4 -69.8847       5 -69.8507
 
 
 
 E-fermi :   3.1511     XC(G=0):  -5.1333     alpha+bet : -8.9779

 Fermi energy:         3.1510737337

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8293      1.00000
      2      -9.9727      1.00000
      3      -8.5832      1.00000
      4      -6.7495      1.00000
      5      -4.3996      1.00000
      6      -1.5953      1.00000
      7       1.4787      1.00000
      8       4.5597     -0.00000
      9       5.4010     -0.00000
     10       7.9152     -0.00000
     11       7.9473     -0.00000
     12      11.8854      0.00000
     13      12.1425      0.00000
     14      16.1149      0.00000
     15      16.1243      0.00000
     16      16.1294      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.6005      1.00000
      3      -8.2095      1.00000
      4      -6.3720      1.00000
      5      -4.0149      1.00000
      6      -1.2190      1.00000
      7       1.8583      1.00000
      8       4.8837     -0.00000
      9       5.7107     -0.00000
     10       8.2104     -0.00000
     11       8.2394     -0.00000
     12      11.8861      0.00000
     13      12.1648      0.00000
     14      12.2646      0.00000
     15      12.9009      0.00000
     16      13.7531      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.6005      1.00000
      3      -8.2095      1.00000
      4      -6.3720      1.00000
      5      -4.0149      1.00000
      6      -1.2190      1.00000
      7       1.8583      1.00000
      8       4.8837     -0.00000
      9       5.7107     -0.00000
     10       8.2104     -0.00000
     11       8.2394     -0.00000
     12      11.8861      0.00000
     13      12.1648      0.00000
     14      12.2646      0.00000
     15      12.9009      0.00000
     16      13.7767      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.6005      1.00000
      3      -8.2095      1.00000
      4      -6.3720      1.00000
      5      -4.0149      1.00000
      6      -1.2190      1.00000
      7       1.8583      1.00000
      8       4.8837     -0.00000
      9       5.7107     -0.00000
     10       8.2104     -0.00000
     11       8.2394     -0.00000
     12      11.8861      0.00000
     13      12.1648      0.00000
     14      12.2646      0.00000
     15      12.9009      0.00000
     16      13.7337      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4832      1.00000
      3      -7.0880      1.00000
      4      -5.2391      1.00000
      5      -2.8641      1.00000
      6      -0.0957      1.00000
      7       2.9515      1.02508
      8       5.7376     -0.00000
      9       6.5903     -0.00000
     10       7.3442     -0.00000
     11       7.9417     -0.00000
     12       9.0649      0.00000
     13       9.1981      0.00000
     14       9.4119      0.00000
     15      10.7301      0.00000
     16      12.1506      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4832      1.00000
      3      -7.0880      1.00000
      4      -5.2391      1.00000
      5      -2.8641      1.00000
      6      -0.0957      1.00000
      7       2.9515      1.02508
      8       5.7376     -0.00000
      9       6.5903     -0.00000
     10       7.3442     -0.00000
     11       7.9417     -0.00000
     12       9.0649      0.00000
     13       9.1981      0.00000
     14       9.4119      0.00000
     15      10.7301      0.00000
     16      12.1370      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4832      1.00000
      3      -7.0880      1.00000
      4      -5.2391      1.00000
      5      -2.8641      1.00000
      6      -0.0957      1.00000
      7       2.9515      1.02508
      8       5.7376     -0.00000
      9       6.5903     -0.00000
     10       7.3442     -0.00000
     11       7.9417     -0.00000
     12       9.0649      0.00000
     13       9.1981      0.00000
     14       9.4119      0.00000
     15      10.7301      0.00000
     16      12.1368      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6172      1.00000
      3      -5.2172      1.00000
      4      -3.3572      1.00000
      5      -0.9881      1.00000
      6       1.5922      1.00000
      7       2.6090      1.00043
      8       3.5442     -0.00894
      9       4.8062     -0.00000
     10       5.0453     -0.00000
     11       6.5310     -0.00000
     12       7.5952     -0.00000
     13       8.2033     -0.00000
     14       8.6567      0.00000
     15      10.4999      0.00000
     16      10.7933      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6172      1.00000
      3      -5.2172      1.00000
      4      -3.3572      1.00000
      5      -0.9881      1.00000
      6       1.5922      1.00000
      7       2.6090      1.00043
      8       3.5442     -0.00894
      9       4.8062     -0.00000
     10       5.0453     -0.00000
     11       6.5310     -0.00000
     12       7.5952     -0.00000
     13       8.2033     -0.00000
     14       8.6567      0.00000
     15      10.4998      0.00000
     16      10.7922      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6172      1.00000
      3      -5.2172      1.00000
      4      -3.3572      1.00000
      5      -0.9881      1.00000
      6       1.5922      1.00000
      7       2.6090      1.00043
      8       3.5442     -0.00894
      9       4.8062     -0.00000
     10       5.0453     -0.00000
     11       6.5310     -0.00000
     12       7.5952     -0.00000
     13       8.2033     -0.00000
     14       8.6567      0.00000
     15      10.5002      0.00000
     16      10.7974      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8733      1.00000
      2      -3.9987      1.00000
      3      -2.6143      1.00000
      4      -1.5277      1.00000
      5      -0.9488      1.00000
      6      -0.5572      1.00000
      7       0.7991      1.00000
      8       1.9535      1.00000
      9       2.8066      1.01752
     10       4.3967     -0.00000
     11       5.0437     -0.00000
     12       7.1732     -0.00000
     13       7.4706     -0.00000
     14       9.6313      0.00000
     15      10.0118      0.00000
     16      10.3385      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8733      1.00000
      2      -3.9987      1.00000
      3      -2.6143      1.00000
      4      -1.5277      1.00000
      5      -0.9488      1.00000
      6      -0.5572      1.00000
      7       0.7991      1.00000
      8       1.9535      1.00000
      9       2.8066      1.01752
     10       4.3967     -0.00000
     11       5.0437     -0.00000
     12       7.1732     -0.00000
     13       7.4706     -0.00000
     14       9.6313      0.00000
     15      10.0118      0.00000
     16      10.3384      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8733      1.00000
      2      -3.9987      1.00000
      3      -2.6143      1.00000
      4      -1.5277      1.00000
      5      -0.9488      1.00000
      6      -0.5572      1.00000
      7       0.7991      1.00000
      8       1.9535      1.00000
      9       2.8066      1.01752
     10       4.3967     -0.00000
     11       5.0437     -0.00000
     12       7.1732     -0.00000
     13       7.4706     -0.00000
     14       9.6313      0.00000
     15      10.0117      0.00000
     16      10.3394      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8557      1.00000
      3      -7.4619      1.00000
      4      -5.6167      1.00000
      5      -3.2469      1.00000
      6      -0.4682      1.00000
      7       2.5998      1.00034
      8       5.5058     -0.00000
      9       6.3221     -0.00000
     10       8.6775      0.00000
     11       8.7265      0.00000
     12       9.9370      0.00000
     13      10.0037      0.00000
     14      10.4310      0.00000
     15      10.5840      0.00000
     16      11.4280      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8557      1.00000
      3      -7.4619      1.00000
      4      -5.6167      1.00000
      5      -3.2469      1.00000
      6      -0.4682      1.00000
      7       2.5998      1.00034
      8       5.5058     -0.00000
      9       6.3221     -0.00000
     10       8.6775      0.00000
     11       8.7265      0.00000
     12       9.9370      0.00000
     13      10.0037      0.00000
     14      10.4310      0.00000
     15      10.5840      0.00000
     16      11.4279      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8557      1.00000
      3      -7.4619      1.00000
      4      -5.6167      1.00000
      5      -3.2469      1.00000
      6      -0.4682      1.00000
      7       2.5998      1.00034
      8       5.5058     -0.00000
      9       6.3221     -0.00000
     10       8.6775      0.00000
     11       8.7265      0.00000
     12       9.9370      0.00000
     13      10.0037      0.00000
     14      10.4310      0.00000
     15      10.5840      0.00000
     16      11.4406      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16      10.1427      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16       9.9785      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16       9.9711      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16       9.9980      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16       9.9817      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16       9.9788      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4048      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91239
      9       3.4857     -0.01976
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4048      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91239
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4062      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91239
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4079      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91239
      9       3.4857     -0.01976
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7654      0.00000
     16       9.4062      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4074      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0186      1.00000
      2      -2.9944      1.00000
      3      -2.1461      1.00000
      4      -2.1302      1.00000
      5      -0.9984      1.00000
      6      -0.6079      1.00000
      7       0.9245      1.00000
      8       1.6592      1.00000
      9       3.5606     -0.00683
     10       3.6960     -0.00040
     11       5.7827     -0.00000
     12       6.2185     -0.00000
     13       6.8428     -0.00000
     14       7.6589     -0.00000
     15       8.7463      0.00000
     16       8.8896      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0186      1.00000
      2      -2.9944      1.00000
      3      -2.1461      1.00000
      4      -2.1302      1.00000
      5      -0.9984      1.00000
      6      -0.6079      1.00000
      7       0.9245      1.00000
      8       1.6592      1.00000
      9       3.5606     -0.00683
     10       3.6960     -0.00040
     11       5.7827     -0.00000
     12       6.2185     -0.00000
     13       6.8428     -0.00000
     14       7.6589     -0.00000
     15       8.7463      0.00000
     16       8.8896      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0186      1.00000
      2      -2.9944      1.00000
      3      -2.1461      1.00000
      4      -2.1302      1.00000
      5      -0.9984      1.00000
      6      -0.6079      1.00000
      7       0.9245      1.00000
      8       1.6592      1.00000
      9       3.5606     -0.00683
     10       3.6960     -0.00040
     11       5.7827     -0.00000
     12       6.2185     -0.00000
     13       6.8428     -0.00000
     14       7.6589     -0.00000
     15       8.7463      0.00000
     16       8.8897      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3683      1.00000
      2      -5.4943      1.00000
      3      -4.0949      1.00000
      4      -2.2338      1.00000
      5       0.0964      1.00000
      6       2.5390      1.00007
      7       3.5056     -0.01543
      8       3.8054     -0.00002
      9       4.5423     -0.00000
     10       4.6063     -0.00000
     11       5.5845     -0.00000
     12       5.9194     -0.00000
     13       6.3644     -0.00000
     14       7.3500     -0.00000
     15       8.0117     -0.00000
     16       8.7258      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3683      1.00000
      2      -5.4943      1.00000
      3      -4.0949      1.00000
      4      -2.2338      1.00000
      5       0.0964      1.00000
      6       2.5390      1.00007
      7       3.5056     -0.01543
      8       3.8054     -0.00002
      9       4.5423     -0.00000
     10       4.6063     -0.00000
     11       5.5845     -0.00000
     12       5.9194     -0.00000
     13       6.3644     -0.00000
     14       7.3500     -0.00000
     15       8.0117     -0.00000
     16       8.7307      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3683      1.00000
      2      -5.4943      1.00000
      3      -4.0949      1.00000
      4      -2.2338      1.00000
      5       0.0964      1.00000
      6       2.5390      1.00007
      7       3.5056     -0.01543
      8       3.8054     -0.00002
      9       4.5423     -0.00000
     10       4.6063     -0.00000
     11       5.5845     -0.00000
     12       5.9194     -0.00000
     13       6.3644     -0.00000
     14       7.3500     -0.00000
     15       8.0117     -0.00000
     16       8.7272      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2520     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2531     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2517     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2515     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2516     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2516     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8223      1.00000
      2      -0.7975      1.00000
      3      -0.7496      1.00000
      4       0.0474      1.00000
      5       0.0665      1.00000
      6       0.0984      1.00000
      7       1.1065      1.00000
      8       1.1364      1.00000
      9       1.8163      1.00000
     10       2.7047      1.00351
     11       4.1027     -0.00000
     12       4.1216     -0.00000
     13       5.9173     -0.00000
     14       5.9686     -0.00000
     15       5.9735     -0.00000
     16       8.0289     -0.00000
 Fermi energy:         3.1510737337

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8293      1.00000
      2      -9.9727      1.00000
      3      -8.5832      1.00000
      4      -6.7495      1.00000
      5      -4.3996      1.00000
      6      -1.5953      1.00000
      7       1.4787      1.00000
      8       4.5597     -0.00000
      9       5.4010     -0.00000
     10       7.9152     -0.00000
     11       7.9473     -0.00000
     12      11.8854      0.00000
     13      12.1425      0.00000
     14      16.1135      0.00000
     15      16.1247      0.00000
     16      16.1671      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.6005      1.00000
      3      -8.2095      1.00000
      4      -6.3720      1.00000
      5      -4.0149      1.00000
      6      -1.2190      1.00000
      7       1.8583      1.00000
      8       4.8837     -0.00000
      9       5.7107     -0.00000
     10       8.2104     -0.00000
     11       8.2394     -0.00000
     12      11.8861      0.00000
     13      12.1648      0.00000
     14      12.2646      0.00000
     15      12.9009      0.00000
     16      13.7336      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.6005      1.00000
      3      -8.2095      1.00000
      4      -6.3720      1.00000
      5      -4.0149      1.00000
      6      -1.2190      1.00000
      7       1.8583      1.00000
      8       4.8837     -0.00000
      9       5.7107     -0.00000
     10       8.2104     -0.00000
     11       8.2394     -0.00000
     12      11.8861      0.00000
     13      12.1648      0.00000
     14      12.2646      0.00000
     15      12.9009      0.00000
     16      13.7361      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.6005      1.00000
      3      -8.2095      1.00000
      4      -6.3720      1.00000
      5      -4.0149      1.00000
      6      -1.2190      1.00000
      7       1.8583      1.00000
      8       4.8837     -0.00000
      9       5.7107     -0.00000
     10       8.2104     -0.00000
     11       8.2394     -0.00000
     12      11.8861      0.00000
     13      12.1648      0.00000
     14      12.2646      0.00000
     15      12.9009      0.00000
     16      13.7362      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4832      1.00000
      3      -7.0880      1.00000
      4      -5.2391      1.00000
      5      -2.8641      1.00000
      6      -0.0957      1.00000
      7       2.9515      1.02508
      8       5.7376     -0.00000
      9       6.5903     -0.00000
     10       7.3442     -0.00000
     11       7.9417     -0.00000
     12       9.0649      0.00000
     13       9.1981      0.00000
     14       9.4119      0.00000
     15      10.7301      0.00000
     16      12.1370      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4832      1.00000
      3      -7.0880      1.00000
      4      -5.2391      1.00000
      5      -2.8641      1.00000
      6      -0.0957      1.00000
      7       2.9515      1.02508
      8       5.7376     -0.00000
      9       6.5903     -0.00000
     10       7.3442     -0.00000
     11       7.9417     -0.00000
     12       9.0649      0.00000
     13       9.1981      0.00000
     14       9.4119      0.00000
     15      10.7301      0.00000
     16      12.1370      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4832      1.00000
      3      -7.0880      1.00000
      4      -5.2391      1.00000
      5      -2.8641      1.00000
      6      -0.0957      1.00000
      7       2.9515      1.02508
      8       5.7376     -0.00000
      9       6.5903     -0.00000
     10       7.3442     -0.00000
     11       7.9417     -0.00000
     12       9.0649      0.00000
     13       9.1981      0.00000
     14       9.4119      0.00000
     15      10.7301      0.00000
     16      12.1449      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6172      1.00000
      3      -5.2172      1.00000
      4      -3.3572      1.00000
      5      -0.9881      1.00000
      6       1.5922      1.00000
      7       2.6090      1.00043
      8       3.5442     -0.00894
      9       4.8062     -0.00000
     10       5.0453     -0.00000
     11       6.5310     -0.00000
     12       7.5952     -0.00000
     13       8.2033     -0.00000
     14       8.6567      0.00000
     15      10.5003      0.00000
     16      10.7969      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6172      1.00000
      3      -5.2172      1.00000
      4      -3.3572      1.00000
      5      -0.9881      1.00000
      6       1.5922      1.00000
      7       2.6090      1.00043
      8       3.5442     -0.00894
      9       4.8062     -0.00000
     10       5.0453     -0.00000
     11       6.5310     -0.00000
     12       7.5952     -0.00000
     13       8.2033     -0.00000
     14       8.6567      0.00000
     15      10.4999      0.00000
     16      10.7943      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6172      1.00000
      3      -5.2172      1.00000
      4      -3.3572      1.00000
      5      -0.9881      1.00000
      6       1.5922      1.00000
      7       2.6090      1.00043
      8       3.5442     -0.00894
      9       4.8062     -0.00000
     10       5.0453     -0.00000
     11       6.5310     -0.00000
     12       7.5952     -0.00000
     13       8.2033     -0.00000
     14       8.6567      0.00000
     15      10.5000      0.00000
     16      10.7947      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8733      1.00000
      2      -3.9987      1.00000
      3      -2.6143      1.00000
      4      -1.5277      1.00000
      5      -0.9488      1.00000
      6      -0.5572      1.00000
      7       0.7991      1.00000
      8       1.9535      1.00000
      9       2.8066      1.01752
     10       4.3967     -0.00000
     11       5.0437     -0.00000
     12       7.1732     -0.00000
     13       7.4706     -0.00000
     14       9.6313      0.00000
     15      10.0121      0.00000
     16      10.3393      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8733      1.00000
      2      -3.9987      1.00000
      3      -2.6143      1.00000
      4      -1.5277      1.00000
      5      -0.9488      1.00000
      6      -0.5572      1.00000
      7       0.7991      1.00000
      8       1.9535      1.00000
      9       2.8066      1.01752
     10       4.3967     -0.00000
     11       5.0437     -0.00000
     12       7.1732     -0.00000
     13       7.4706     -0.00000
     14       9.6313      0.00000
     15      10.0119      0.00000
     16      10.3383      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8733      1.00000
      2      -3.9987      1.00000
      3      -2.6143      1.00000
      4      -1.5277      1.00000
      5      -0.9488      1.00000
      6      -0.5572      1.00000
      7       0.7991      1.00000
      8       1.9535      1.00000
      9       2.8066      1.01752
     10       4.3967     -0.00000
     11       5.0437     -0.00000
     12       7.1732     -0.00000
     13       7.4706     -0.00000
     14       9.6313      0.00000
     15      10.0120      0.00000
     16      10.3386      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8557      1.00000
      3      -7.4619      1.00000
      4      -5.6167      1.00000
      5      -3.2469      1.00000
      6      -0.4682      1.00000
      7       2.5998      1.00034
      8       5.5058     -0.00000
      9       6.3221     -0.00000
     10       8.6775      0.00000
     11       8.7265      0.00000
     12       9.9370      0.00000
     13      10.0037      0.00000
     14      10.4310      0.00000
     15      10.5840      0.00000
     16      11.4289      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8557      1.00000
      3      -7.4619      1.00000
      4      -5.6167      1.00000
      5      -3.2469      1.00000
      6      -0.4682      1.00000
      7       2.5998      1.00034
      8       5.5058     -0.00000
      9       6.3221     -0.00000
     10       8.6775      0.00000
     11       8.7265      0.00000
     12       9.9370      0.00000
     13      10.0037      0.00000
     14      10.4310      0.00000
     15      10.5840      0.00000
     16      11.4283      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8557      1.00000
      3      -7.4619      1.00000
      4      -5.6167      1.00000
      5      -3.2469      1.00000
      6      -0.4682      1.00000
      7       2.5998      1.00034
      8       5.5058     -0.00000
      9       6.3221     -0.00000
     10       8.6775      0.00000
     11       8.7265      0.00000
     12       9.9370      0.00000
     13      10.0037      0.00000
     14      10.4310      0.00000
     15      10.5840      0.00000
     16      11.4279      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16      10.1444      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16      10.0080      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16      10.0366      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16       9.9836      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16      10.1385      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3641      1.00000
      3      -5.9655      1.00000
      4      -4.1075      1.00000
      5      -1.7268      1.00000
      6       0.9994      1.00000
      7       3.8663     -0.00000
      8       5.1396     -0.00000
      9       6.0005     -0.00000
     10       6.8474     -0.00000
     11       7.2140     -0.00000
     12       7.6049     -0.00000
     13       8.2604     -0.00000
     14       8.6242      0.00000
     15       9.0587      0.00000
     16      10.1171      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4047      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7654      0.00000
     16       9.4058      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4053      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4045      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4070      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9945      1.00000
      2      -5.1204      1.00000
      3      -3.7225      1.00000
      4      -1.8723      1.00000
      5       0.2760      1.00000
      6       0.7591      1.00000
      7       1.7370      1.00000
      8       3.0345      0.91240
      9       3.4857     -0.01975
     10       4.8334     -0.00000
     11       6.0567     -0.00000
     12       6.8115     -0.00000
     13       7.2918     -0.00000
     14       8.1566     -0.00000
     15       8.7653      0.00000
     16       9.4062      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0186      1.00000
      2      -2.9944      1.00000
      3      -2.1461      1.00000
      4      -2.1302      1.00000
      5      -0.9984      1.00000
      6      -0.6079      1.00000
      7       0.9245      1.00000
      8       1.6592      1.00000
      9       3.5606     -0.00683
     10       3.6960     -0.00040
     11       5.7827     -0.00000
     12       6.2185     -0.00000
     13       6.8428     -0.00000
     14       7.6589     -0.00000
     15       8.7463      0.00000
     16       8.8899      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0186      1.00000
      2      -2.9944      1.00000
      3      -2.1461      1.00000
      4      -2.1302      1.00000
      5      -0.9984      1.00000
      6      -0.6079      1.00000
      7       0.9245      1.00000
      8       1.6592      1.00000
      9       3.5606     -0.00683
     10       3.6960     -0.00040
     11       5.7827     -0.00000
     12       6.2185     -0.00000
     13       6.8428     -0.00000
     14       7.6589     -0.00000
     15       8.7463      0.00000
     16       8.8896      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0186      1.00000
      2      -2.9944      1.00000
      3      -2.1461      1.00000
      4      -2.1302      1.00000
      5      -0.9984      1.00000
      6      -0.6079      1.00000
      7       0.9245      1.00000
      8       1.6592      1.00000
      9       3.5606     -0.00683
     10       3.6960     -0.00040
     11       5.7827     -0.00000
     12       6.2185     -0.00000
     13       6.8428     -0.00000
     14       7.6589     -0.00000
     15       8.7463      0.00000
     16       8.8900      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3683      1.00000
      2      -5.4943      1.00000
      3      -4.0949      1.00000
      4      -2.2338      1.00000
      5       0.0964      1.00000
      6       2.5390      1.00007
      7       3.5056     -0.01543
      8       3.8054     -0.00002
      9       4.5423     -0.00000
     10       4.6063     -0.00000
     11       5.5845     -0.00000
     12       5.9194     -0.00000
     13       6.3644     -0.00000
     14       7.3500     -0.00000
     15       8.0117     -0.00000
     16       8.7259      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3683      1.00000
      2      -5.4943      1.00000
      3      -4.0949      1.00000
      4      -2.2338      1.00000
      5       0.0964      1.00000
      6       2.5390      1.00007
      7       3.5056     -0.01543
      8       3.8054     -0.00002
      9       4.5423     -0.00000
     10       4.6063     -0.00000
     11       5.5845     -0.00000
     12       5.9194     -0.00000
     13       6.3644     -0.00000
     14       7.3500     -0.00000
     15       8.0117     -0.00000
     16       8.7260      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3683      1.00000
      2      -5.4943      1.00000
      3      -4.0949      1.00000
      4      -2.2338      1.00000
      5       0.0964      1.00000
      6       2.5390      1.00007
      7       3.5056     -0.01543
      8       3.8054     -0.00002
      9       4.5423     -0.00000
     10       4.6063     -0.00000
     11       5.5845     -0.00000
     12       5.9194     -0.00000
     13       6.3644     -0.00000
     14       7.3500     -0.00000
     15       8.0117     -0.00000
     16       8.7258      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2572     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2516     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2516     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2516     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2518     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7542      1.00000
      2      -2.8750      1.00000
      3      -1.5035      1.00000
      4      -0.4243      1.00000
      5       0.1433      1.00000
      6       0.5315      1.00000
      7       1.8619      1.00000
      8       2.5901      1.00027
      9       2.9943      0.98539
     10       3.5387     -0.00979
     11       4.1854     -0.00000
     12       5.3209     -0.00000
     13       5.5919     -0.00000
     14       6.3772     -0.00000
     15       7.0932     -0.00000
     16       8.2516     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8223      1.00000
      2      -0.7975      1.00000
      3      -0.7496      1.00000
      4       0.0474      1.00000
      5       0.0665      1.00000
      6       0.0984      1.00000
      7       1.1065      1.00000
      8       1.1364      1.00000
      9       1.8163      1.00000
     10       2.7047      1.00351
     11       4.1027     -0.00000
     12       4.1216     -0.00000
     13       5.9173     -0.00000
     14       5.9686     -0.00000
     15       5.9735     -0.00000
     16       8.0175     -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
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.105 -62.013  -0.000  -0.060  -0.000   0.000  -0.026   0.000
-62.013  33.122   0.000   0.023   0.000  -0.000   0.015   0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.060   0.023  -0.000   1.722   0.000   0.000  -0.264  -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
 -0.026   0.015   0.000  -0.264  -0.000  -0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    125.0771: real time    125.9377
    FORNL :  cpu time      0.4293: real time      0.4345
    FORCOR:  cpu time      1.9659: real time      1.9766
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.397E-05 -.146E-05 0.181E+03   0.438E-13 0.277E-13 -.180E+03   0.436E-05 0.260E-05 -.131E+01
   -.155E-05 -.303E-05 0.894E+02   -.412E-14 0.186E-14 -.894E+02   0.232E-05 0.239E-05 0.145E+00
   -.199E-05 -.917E-06 -.156E+01   -.131E-12 -.763E-13 0.139E+01   0.345E-05 0.988E-06 0.171E+00
   0.723E-07 -.341E-05 -.907E+02   0.124E-12 0.719E-13 0.907E+02   -.876E-06 0.212E-05 0.545E-01
   -.818E-06 -.702E-05 -.178E+03   -.421E-13 -.221E-13 0.177E+03   0.152E-05 0.842E-05 0.959E+00
 -----------------------------------------------------------------------------------------------
   -.971E-05 -.172E-04 -.325E-01   -.971E-14 0.313E-14 0.000E+00   0.108E-04 0.165E-04 0.220E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000001     -0.138180
      0.00000      0.00000      2.33311        -0.000001     -0.000001      0.117897
      1.42873      0.82488      4.67478         0.000001      0.000000     -0.003495
      2.85746      1.64976      7.04248        -0.000001     -0.000001      0.004799
      0.00000      0.00000      9.44488         0.000001      0.000001      0.018979
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.008630


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80682542 eV

  energy  without entropy=      -13.81440815  energy(sigma->0) =      -13.80935300
 
 d Force =-0.4694917E-04[-0.529E-04,-0.409E-04]  d Energy =-0.4045661E-04-0.649E-05
 d Force =-0.6308272E+00[-0.631E+00,-0.631E+00]  d Ewald  =-0.6308272E+00 0.111E-08


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


    POTLOK:  cpu time      1.9694: real time      1.9807


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.191E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0485
 eigenvalue spectrum of G is  4.0485


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


    WAVPRE:  cpu time      0.0061: real time      0.0602
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0492: real time      0.0495
    POTLOK:  cpu time      1.9681: real time      1.9799
    EDDIAG:  cpu time    181.2487: real time    182.7382
    CHARGE:  cpu time      0.1726: real time      0.1740
 writing wavefunctions
     LOOP+:  cpu time   2143.7743: real time   2162.1781


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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2461: real time      1.2513
    TRIAL :  cpu time    181.5565: real time    183.0847
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    183.7068: real time    185.2479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1913844E-02  (-0.5670901E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014637 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.39596794
  -exchange      EXHF   =        33.16529486
  -V(xc)+E(xc)   XCENC  =       -83.58423882
  PAW double counting   =    101071.52620696  -100970.56411612
  entropy T*S    EENTRO =         0.00743868
  eigenvalues    EBANDS =       -34.54353695
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80491042 eV

  energy without entropy =      -13.81234910  energy(sigma->0) =      -13.80738998
  exchange ACFDT corr.  =         0.00040312  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7280
    SETDIJ:  cpu time      1.2463: real time      1.2515
    TRIAL :  cpu time    182.3035: real time    183.8279
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    184.4480: real time    185.9851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1009745E-02  (-0.8352518E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0014648 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.09227186
  -exchange      EXHF   =        33.16408833
  -V(xc)+E(xc)   XCENC  =       -83.58472366
  PAW double counting   =    101066.25269684  -100965.29057193
  entropy T*S    EENTRO =         0.00745976
  eigenvalues    EBANDS =       -34.84450668
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80390067 eV

  energy without entropy =      -13.81136043  energy(sigma->0) =      -13.80638726
  exchange ACFDT corr.  =         0.00041337  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7289
    SETDIJ:  cpu time      1.2458: real time      1.2513
    TRIAL :  cpu time    180.9021: real time    182.4371
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    183.0472: real time    184.5949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606712E-02  (-0.2890337E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0014685 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -678.92731110
  -exchange      EXHF   =        33.16248150
  -V(xc)+E(xc)   XCENC  =       -83.58521630
  PAW double counting   =    101061.16337473  -100960.20127523
  entropy T*S    EENTRO =         0.00748107
  eigenvalues    EBANDS =       -35.00897036
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80550738 eV

  energy without entropy =      -13.81298845  energy(sigma->0) =      -13.80800107
  exchange ACFDT corr.  =         0.00042949  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7271
    SETDIJ:  cpu time      1.2427: real time      1.2482
    TRIAL :  cpu time    180.4434: real time    181.9802
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1733: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    182.5835: real time    184.1329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194407E-02  (-0.8049057E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014728 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.00175012
  -exchange      EXHF   =        33.16233255
  -V(xc)+E(xc)   XCENC  =       -83.58530417
  PAW double counting   =    101063.83962407  -100962.87755766
  entropy T*S    EENTRO =         0.00750651
  eigenvalues    EBANDS =       -34.93547716
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80670179 eV

  energy without entropy =      -13.81420830  energy(sigma->0) =      -13.80920396
  exchange ACFDT corr.  =         0.00040621  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7269
    SETDIJ:  cpu time      1.2412: real time      1.2468
    TRIAL :  cpu time    181.4304: real time    182.9670
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    183.5688: real time    185.1180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4482774E-04  (-0.4682617E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014751 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.08799437
  -exchange      EXHF   =        33.16244013
  -V(xc)+E(xc)   XCENC  =       -83.58527302
  PAW double counting   =    101067.23942233  -100966.27739890
  entropy T*S    EENTRO =         0.00751611
  eigenvalues    EBANDS =       -34.84939892
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80674662 eV

  energy without entropy =      -13.81426272  energy(sigma->0) =      -13.80925199
  exchange ACFDT corr.  =         0.00041243  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7272
    SETDIJ:  cpu time      1.2473: real time      1.2527
    TRIAL :  cpu time    180.4569: real time    181.9911
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.6009: real time    184.1479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5661095E-04  (-0.6042716E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014756 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.07903197
  -exchange      EXHF   =        33.16240616
  -V(xc)+E(xc)   XCENC  =       -83.58526956
  PAW double counting   =    101070.35599040  -100969.39401213
  entropy T*S    EENTRO =         0.00750543
  eigenvalues    EBANDS =       -34.85823863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669001 eV

  energy without entropy =      -13.81419544  energy(sigma->0) =      -13.80919182
  exchange ACFDT corr.  =         0.00041451  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2448: real time      1.2499
    TRIAL :  cpu time    180.5833: real time    182.1110
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1735: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    182.7266: real time    184.2669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1220768E-03  (-0.1805371E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014749 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.04293669
  -exchange      EXHF   =        33.16252297
  -V(xc)+E(xc)   XCENC  =       -83.58524728
  PAW double counting   =    101074.77437208  -100973.81241857
  entropy T*S    EENTRO =         0.00750966
  eigenvalues    EBANDS =       -34.89455964
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80681208 eV

  energy without entropy =      -13.81432175  energy(sigma->0) =      -13.80931530
  exchange ACFDT corr.  =         0.00041237  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7275
    SETDIJ:  cpu time      1.2455: real time      1.2508
    TRIAL :  cpu time    180.1999: real time    181.7096
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.3423: real time    183.8649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7847229E-04  (-0.4845466E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014737 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.03877510
  -exchange      EXHF   =        33.16255573
  -V(xc)+E(xc)   XCENC  =       -83.58522740
  PAW double counting   =    101079.66377838  -100978.70181614
  entropy T*S    EENTRO =         0.00751668
  eigenvalues    EBANDS =       -34.89886530
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80689056 eV

  energy without entropy =      -13.81440724  energy(sigma->0) =      -13.80939612
  exchange ACFDT corr.  =         0.00041307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7275
    SETDIJ:  cpu time      1.2456: real time      1.2511
    TRIAL :  cpu time    180.3891: real time    181.9250
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    182.5324: real time    184.0810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364606E-05  (-0.4308064E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014719 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.06272150
  -exchange      EXHF   =        33.16264017
  -V(xc)+E(xc)   XCENC  =       -83.58519771
  PAW double counting   =    101085.02207863  -100984.06011759
  entropy T*S    EENTRO =         0.00751947
  eigenvalues    EBANDS =       -34.87504023
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80689192 eV

  energy without entropy =      -13.81441139  energy(sigma->0) =      -13.80939841
  exchange ACFDT corr.  =         0.00041636  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7275
    SETDIJ:  cpu time      1.2460: real time      1.2514
    TRIAL :  cpu time    180.7513: real time    182.2798
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.8946: real time    184.4356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7141207E-06  (-0.4642067E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014701 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.07497379
  -exchange      EXHF   =        33.16268370
  -V(xc)+E(xc)   XCENC  =       -83.58518965
  PAW double counting   =    101089.89218076  -100988.93023953
  entropy T*S    EENTRO =         0.00752179
  eigenvalues    EBANDS =       -34.86282179
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80689121 eV

  energy without entropy =      -13.81441299  energy(sigma->0) =      -13.80939847
  exchange ACFDT corr.  =         0.00041855  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7274
    SETDIJ:  cpu time      1.2472: real time      1.2524
    TRIAL :  cpu time    181.7645: real time    183.2990
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    183.9093: real time    185.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153609E-04  (-0.1271712E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014683 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.06438003
  -exchange      EXHF   =        33.16260193
  -V(xc)+E(xc)   XCENC  =       -83.58521388
  PAW double counting   =    101093.38122675  -100992.41927256
  entropy T*S    EENTRO =         0.00752105
  eigenvalues    EBANDS =       -34.87333636
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80690274 eV

  energy without entropy =      -13.81442379  energy(sigma->0) =      -13.80940976
  exchange ACFDT corr.  =         0.00041874  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7275
    SETDIJ:  cpu time      1.2438: real time      1.2490
    TRIAL :  cpu time    180.1815: real time    181.7182
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    179.5168: real time    180.9581
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    361.8394: real time    364.8297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6214497E-05  (-0.6453105E-06)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014668 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.00256537
  -Hartree energ DENC   =      -679.05311152
  -exchange      EXHF   =        33.16255136
  -V(xc)+E(xc)   XCENC  =       -83.58523077
  PAW double counting   =    101096.45860906  -100995.49665442
  entropy T*S    EENTRO =         0.00752233
  eigenvalues    EBANDS =       -34.88455195
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80690896 eV

  energy without entropy =      -13.81443128  energy(sigma->0) =      -13.80941640
  exchange ACFDT corr.  =         0.00041867  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0772


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8218       2 -69.8319       3 -69.7604       4 -69.8912       5 -69.8584
 
 
 
 E-fermi :   3.1529     XC(G=0):  -5.1343     alpha+bet : -8.9779

 Fermi energy:         3.1528688631

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8213      1.00000
      2      -9.9700      1.00000
      3      -8.5811      1.00000
      4      -6.7471      1.00000
      5      -4.4029      1.00000
      6      -1.5953      1.00000
      7       1.4725      1.00000
      8       4.5557     -0.00000
      9       5.3983     -0.00000
     10       7.9141     -0.00000
     11       7.9438     -0.00000
     12      11.8842      0.00000
     13      12.1399      0.00000
     14      16.1225      0.00000
     15      16.1306      0.00000
     16      16.1367      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.5978      1.00000
      3      -8.2074      1.00000
      4      -6.3695      1.00000
      5      -4.0181      1.00000
      6      -1.2191      1.00000
      7       1.8522      1.00000
      8       4.8797     -0.00000
      9       5.7080     -0.00000
     10       8.2092     -0.00000
     11       8.2361     -0.00000
     12      11.8922      0.00000
     13      12.1654      0.00000
     14      12.2631      0.00000
     15      12.9015      0.00000
     16      13.7533      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.5978      1.00000
      3      -8.2074      1.00000
      4      -6.3695      1.00000
      5      -4.0181      1.00000
      6      -1.2191      1.00000
      7       1.8522      1.00000
      8       4.8797     -0.00000
      9       5.7080     -0.00000
     10       8.2092     -0.00000
     11       8.2361     -0.00000
     12      11.8922      0.00000
     13      12.1654      0.00000
     14      12.2631      0.00000
     15      12.9015      0.00000
     16      13.7759      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.5978      1.00000
      3      -8.2074      1.00000
      4      -6.3695      1.00000
      5      -4.0181      1.00000
      6      -1.2191      1.00000
      7       1.8522      1.00000
      8       4.8797     -0.00000
      9       5.7080     -0.00000
     10       8.2092     -0.00000
     11       8.2361     -0.00000
     12      11.8922      0.00000
     13      12.1654      0.00000
     14      12.2631      0.00000
     15      12.9015      0.00000
     16      13.7357      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3367      1.00000
      2      -8.4805      1.00000
      3      -7.0858      1.00000
      4      -5.2366      1.00000
      5      -2.8674      1.00000
      6      -0.0957      1.00000
      7       2.9458      1.02819
      8       5.7349     -0.00000
      9       6.5883     -0.00000
     10       7.3502     -0.00000
     11       7.9433     -0.00000
     12       9.0643      0.00000
     13       9.1993      0.00000
     14       9.4096      0.00000
     15      10.7322      0.00000
     16      12.1536      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3367      1.00000
      2      -8.4805      1.00000
      3      -7.0858      1.00000
      4      -5.2366      1.00000
      5      -2.8674      1.00000
      6      -0.0957      1.00000
      7       2.9458      1.02819
      8       5.7349     -0.00000
      9       6.5883     -0.00000
     10       7.3502     -0.00000
     11       7.9433     -0.00000
     12       9.0643      0.00000
     13       9.1993      0.00000
     14       9.4096      0.00000
     15      10.7322      0.00000
     16      12.1449      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3367      1.00000
      2      -8.4805      1.00000
      3      -7.0858      1.00000
      4      -5.2366      1.00000
      5      -2.8674      1.00000
      6      -0.0957      1.00000
      7       2.9458      1.02819
      8       5.7349     -0.00000
      9       6.5883     -0.00000
     10       7.3502     -0.00000
     11       7.9433     -0.00000
     12       9.0643      0.00000
     13       9.1993      0.00000
     14       9.4096      0.00000
     15      10.7322      0.00000
     16      12.1448      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4775      1.00000
      2      -6.6145      1.00000
      3      -5.2149      1.00000
      4      -3.3546      1.00000
      5      -0.9911      1.00000
      6       1.5935      1.00000
      7       2.6156      1.00049
      8       3.5465     -0.00877
      9       4.8067     -0.00000
     10       5.0413     -0.00000
     11       6.5335     -0.00000
     12       7.5917     -0.00000
     13       8.2006     -0.00000
     14       8.6538      0.00000
     15      10.4985      0.00000
     16      10.7908      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4775      1.00000
      2      -6.6145      1.00000
      3      -5.2149      1.00000
      4      -3.3546      1.00000
      5      -0.9911      1.00000
      6       1.5935      1.00000
      7       2.6156      1.00049
      8       3.5465     -0.00877
      9       4.8067     -0.00000
     10       5.0413     -0.00000
     11       6.5335     -0.00000
     12       7.5917     -0.00000
     13       8.2006     -0.00000
     14       8.6538      0.00000
     15      10.4984      0.00000
     16      10.7898      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4775      1.00000
      2      -6.6145      1.00000
      3      -5.2149      1.00000
      4      -3.3546      1.00000
      5      -0.9911      1.00000
      6       1.5935      1.00000
      7       2.6156      1.00049
      8       3.5465     -0.00877
      9       4.8067     -0.00000
     10       5.0413     -0.00000
     11       6.5335     -0.00000
     12       7.5917     -0.00000
     13       8.2006     -0.00000
     14       8.6538      0.00000
     15      10.4987      0.00000
     16      10.7942      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8649      1.00000
      2      -3.9960      1.00000
      3      -2.6119      1.00000
      4      -1.5192      1.00000
      5      -0.9456      1.00000
      6      -0.5550      1.00000
      7       0.8008      1.00000
      8       1.9512      1.00000
      9       2.8087      1.01775
     10       4.3966     -0.00000
     11       5.0408     -0.00000
     12       7.1688     -0.00000
     13       7.4693     -0.00000
     14       9.6275      0.00000
     15      10.0100      0.00000
     16      10.3359      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8649      1.00000
      2      -3.9960      1.00000
      3      -2.6119      1.00000
      4      -1.5192      1.00000
      5      -0.9456      1.00000
      6      -0.5550      1.00000
      7       0.8008      1.00000
      8       1.9512      1.00000
      9       2.8087      1.01775
     10       4.3966     -0.00000
     11       5.0408     -0.00000
     12       7.1688     -0.00000
     13       7.4693     -0.00000
     14       9.6275      0.00000
     15      10.0100      0.00000
     16      10.3357      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8649      1.00000
      2      -3.9960      1.00000
      3      -2.6119      1.00000
      4      -1.5192      1.00000
      5      -0.9456      1.00000
      6      -0.5550      1.00000
      7       0.8008      1.00000
      8       1.9512      1.00000
      9       2.8087      1.01775
     10       4.3966     -0.00000
     11       5.0408     -0.00000
     12       7.1688     -0.00000
     13       7.4693     -0.00000
     14       9.6275      0.00000
     15      10.0100      0.00000
     16      10.3371      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.8531      1.00000
      3      -7.4598      1.00000
      4      -5.6142      1.00000
      5      -3.2502      1.00000
      6      -0.4682      1.00000
      7       2.5938      1.00028
      8       5.5021     -0.00000
      9       6.3195     -0.00000
     10       8.6760      0.00000
     11       8.7266      0.00000
     12       9.9433      0.00000
     13      10.0093      0.00000
     14      10.4337      0.00000
     15      10.5865      0.00000
     16      11.4298      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.8531      1.00000
      3      -7.4598      1.00000
      4      -5.6142      1.00000
      5      -3.2502      1.00000
      6      -0.4682      1.00000
      7       2.5938      1.00028
      8       5.5021     -0.00000
      9       6.3195     -0.00000
     10       8.6760      0.00000
     11       8.7266      0.00000
     12       9.9433      0.00000
     13      10.0093      0.00000
     14      10.4337      0.00000
     15      10.5865      0.00000
     16      11.4298      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.8531      1.00000
      3      -7.4598      1.00000
      4      -5.6142      1.00000
      5      -3.2502      1.00000
      6      -0.4682      1.00000
      7       2.5938      1.00028
      8       5.5021     -0.00000
      9       6.3195     -0.00000
     10       8.6760      0.00000
     11       8.7266      0.00000
     12       9.9433      0.00000
     13      10.0093      0.00000
     14      10.4337      0.00000
     15      10.5865      0.00000
     16      11.4376      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16      10.1393      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16       9.9742      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16       9.9692      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16       9.9883      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16       9.9774      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16       9.9745      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4022      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4021      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4032      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4045      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4031      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4043      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0101      1.00000
      2      -2.9859      1.00000
      3      -2.1435      1.00000
      4      -2.1272      1.00000
      5      -0.9959      1.00000
      6      -0.6056      1.00000
      7       0.9272      1.00000
      8       1.6614      1.00000
      9       3.5581     -0.00729
     10       3.6926     -0.00045
     11       5.7849     -0.00000
     12       6.2182     -0.00000
     13       6.8486     -0.00000
     14       7.6607     -0.00000
     15       8.7396      0.00000
     16       8.8905      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0101      1.00000
      2      -2.9859      1.00000
      3      -2.1435      1.00000
      4      -2.1272      1.00000
      5      -0.9959      1.00000
      6      -0.6056      1.00000
      7       0.9272      1.00000
      8       1.6614      1.00000
      9       3.5581     -0.00729
     10       3.6926     -0.00045
     11       5.7849     -0.00000
     12       6.2182     -0.00000
     13       6.8486     -0.00000
     14       7.6607     -0.00000
     15       8.7396      0.00000
     16       8.8905      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0101      1.00000
      2      -2.9859      1.00000
      3      -2.1435      1.00000
      4      -2.1272      1.00000
      5      -0.9959      1.00000
      6      -0.6056      1.00000
      7       0.9272      1.00000
      8       1.6614      1.00000
      9       3.5581     -0.00729
     10       3.6926     -0.00045
     11       5.7849     -0.00000
     12       6.2182     -0.00000
     13       6.8486     -0.00000
     14       7.6607     -0.00000
     15       8.7397      0.00000
     16       8.8906      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3600      1.00000
      2      -5.4916      1.00000
      3      -4.0926      1.00000
      4      -2.2312      1.00000
      5       0.0936      1.00000
      6       2.5412      1.00007
      7       3.5130     -0.01426
      8       3.8121     -0.00002
      9       4.5446     -0.00000
     10       4.6088     -0.00000
     11       5.5869     -0.00000
     12       5.9193     -0.00000
     13       6.3605     -0.00000
     14       7.3521     -0.00000
     15       8.0136     -0.00000
     16       8.7223      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3600      1.00000
      2      -5.4916      1.00000
      3      -4.0926      1.00000
      4      -2.2312      1.00000
      5       0.0936      1.00000
      6       2.5412      1.00007
      7       3.5130     -0.01426
      8       3.8121     -0.00002
      9       4.5446     -0.00000
     10       4.6088     -0.00000
     11       5.5869     -0.00000
     12       5.9193     -0.00000
     13       6.3605     -0.00000
     14       7.3521     -0.00000
     15       8.0136     -0.00000
     16       8.7243      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3600      1.00000
      2      -5.4916      1.00000
      3      -4.0926      1.00000
      4      -2.2312      1.00000
      5       0.0936      1.00000
      6       2.5412      1.00007
      7       3.5130     -0.01426
      8       3.8121     -0.00002
      9       4.5446     -0.00000
     10       4.6088     -0.00000
     11       5.5869     -0.00000
     12       5.9193     -0.00000
     13       6.3605     -0.00000
     14       7.3521     -0.00000
     15       8.0136     -0.00000
     16       8.7230      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2477     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5011      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2484     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2474     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2473     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5011      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2473     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5011      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2473     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8129      1.00000
      2      -0.7896      1.00000
      3      -0.7407      1.00000
      4       0.0510      1.00000
      5       0.0703      1.00000
      6       0.0997      1.00000
      7       1.1113      1.00000
      8       1.1367      1.00000
      9       1.8186      1.00000
     10       2.7076      1.00361
     11       4.1005     -0.00000
     12       4.1274     -0.00000
     13       5.9138     -0.00000
     14       5.9667     -0.00000
     15       5.9686     -0.00000
     16       8.0287     -0.00000
 Fermi energy:         3.1528688631

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8213      1.00000
      2      -9.9700      1.00000
      3      -8.5811      1.00000
      4      -6.7471      1.00000
      5      -4.4029      1.00000
      6      -1.5953      1.00000
      7       1.4725      1.00000
      8       4.5557     -0.00000
      9       5.3983     -0.00000
     10       7.9141     -0.00000
     11       7.9438     -0.00000
     12      11.8842      0.00000
     13      12.1399      0.00000
     14      16.1216      0.00000
     15      16.1327      0.00000
     16      16.1602      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.5978      1.00000
      3      -8.2074      1.00000
      4      -6.3695      1.00000
      5      -4.0181      1.00000
      6      -1.2191      1.00000
      7       1.8522      1.00000
      8       4.8797     -0.00000
      9       5.7080     -0.00000
     10       8.2092     -0.00000
     11       8.2361     -0.00000
     12      11.8922      0.00000
     13      12.1654      0.00000
     14      12.2631      0.00000
     15      12.9015      0.00000
     16      13.7356      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.5978      1.00000
      3      -8.2074      1.00000
      4      -6.3695      1.00000
      5      -4.0181      1.00000
      6      -1.2191      1.00000
      7       1.8522      1.00000
      8       4.8797     -0.00000
      9       5.7080     -0.00000
     10       8.2092     -0.00000
     11       8.2361     -0.00000
     12      11.8922      0.00000
     13      12.1654      0.00000
     14      12.2631      0.00000
     15      12.9015      0.00000
     16      13.7379      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.5978      1.00000
      3      -8.2074      1.00000
      4      -6.3695      1.00000
      5      -4.0181      1.00000
      6      -1.2191      1.00000
      7       1.8522      1.00000
      8       4.8797     -0.00000
      9       5.7080     -0.00000
     10       8.2092     -0.00000
     11       8.2361     -0.00000
     12      11.8922      0.00000
     13      12.1654      0.00000
     14      12.2631      0.00000
     15      12.9015      0.00000
     16      13.7379      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3367      1.00000
      2      -8.4805      1.00000
      3      -7.0858      1.00000
      4      -5.2366      1.00000
      5      -2.8674      1.00000
      6      -0.0957      1.00000
      7       2.9458      1.02819
      8       5.7349     -0.00000
      9       6.5883     -0.00000
     10       7.3502     -0.00000
     11       7.9433     -0.00000
     12       9.0643      0.00000
     13       9.1993      0.00000
     14       9.4096      0.00000
     15      10.7322      0.00000
     16      12.1449      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3367      1.00000
      2      -8.4805      1.00000
      3      -7.0858      1.00000
      4      -5.2366      1.00000
      5      -2.8674      1.00000
      6      -0.0957      1.00000
      7       2.9458      1.02819
      8       5.7349     -0.00000
      9       6.5883     -0.00000
     10       7.3502     -0.00000
     11       7.9433     -0.00000
     12       9.0643      0.00000
     13       9.1993      0.00000
     14       9.4096      0.00000
     15      10.7322      0.00000
     16      12.1449      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3367      1.00000
      2      -8.4805      1.00000
      3      -7.0858      1.00000
      4      -5.2366      1.00000
      5      -2.8674      1.00000
      6      -0.0957      1.00000
      7       2.9458      1.02819
      8       5.7349     -0.00000
      9       6.5883     -0.00000
     10       7.3502     -0.00000
     11       7.9433     -0.00000
     12       9.0643      0.00000
     13       9.1993      0.00000
     14       9.4096      0.00000
     15      10.7322      0.00000
     16      12.1499      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4775      1.00000
      2      -6.6145      1.00000
      3      -5.2149      1.00000
      4      -3.3546      1.00000
      5      -0.9911      1.00000
      6       1.5935      1.00000
      7       2.6156      1.00049
      8       3.5465     -0.00877
      9       4.8067     -0.00000
     10       5.0413     -0.00000
     11       6.5335     -0.00000
     12       7.5917     -0.00000
     13       8.2006     -0.00000
     14       8.6538      0.00000
     15      10.4988      0.00000
     16      10.7938      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4775      1.00000
      2      -6.6145      1.00000
      3      -5.2149      1.00000
      4      -3.3546      1.00000
      5      -0.9911      1.00000
      6       1.5935      1.00000
      7       2.6156      1.00049
      8       3.5465     -0.00877
      9       4.8067     -0.00000
     10       5.0413     -0.00000
     11       6.5335     -0.00000
     12       7.5917     -0.00000
     13       8.2006     -0.00000
     14       8.6538      0.00000
     15      10.4985      0.00000
     16      10.7917      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4775      1.00000
      2      -6.6145      1.00000
      3      -5.2149      1.00000
      4      -3.3546      1.00000
      5      -0.9911      1.00000
      6       1.5935      1.00000
      7       2.6156      1.00049
      8       3.5465     -0.00877
      9       4.8067     -0.00000
     10       5.0413     -0.00000
     11       6.5335     -0.00000
     12       7.5917     -0.00000
     13       8.2006     -0.00000
     14       8.6538      0.00000
     15      10.4985      0.00000
     16      10.7919      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8649      1.00000
      2      -3.9960      1.00000
      3      -2.6119      1.00000
      4      -1.5192      1.00000
      5      -0.9456      1.00000
      6      -0.5550      1.00000
      7       0.8008      1.00000
      8       1.9512      1.00000
      9       2.8087      1.01775
     10       4.3966     -0.00000
     11       5.0408     -0.00000
     12       7.1688     -0.00000
     13       7.4693     -0.00000
     14       9.6275      0.00000
     15      10.0102      0.00000
     16      10.3370      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8649      1.00000
      2      -3.9960      1.00000
      3      -2.6119      1.00000
      4      -1.5192      1.00000
      5      -0.9456      1.00000
      6      -0.5550      1.00000
      7       0.8008      1.00000
      8       1.9512      1.00000
      9       2.8087      1.01775
     10       4.3966     -0.00000
     11       5.0408     -0.00000
     12       7.1688     -0.00000
     13       7.4693     -0.00000
     14       9.6275      0.00000
     15      10.0101      0.00000
     16      10.3357      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8649      1.00000
      2      -3.9960      1.00000
      3      -2.6119      1.00000
      4      -1.5192      1.00000
      5      -0.9456      1.00000
      6      -0.5550      1.00000
      7       0.8008      1.00000
      8       1.9512      1.00000
      9       2.8087      1.01775
     10       4.3966     -0.00000
     11       5.0408     -0.00000
     12       7.1688     -0.00000
     13       7.4693     -0.00000
     14       9.6275      0.00000
     15      10.0101      0.00000
     16      10.3360      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.8531      1.00000
      3      -7.4598      1.00000
      4      -5.6142      1.00000
      5      -3.2502      1.00000
      6      -0.4682      1.00000
      7       2.5938      1.00028
      8       5.5021     -0.00000
      9       6.3195     -0.00000
     10       8.6760      0.00000
     11       8.7266      0.00000
     12       9.9433      0.00000
     13      10.0093      0.00000
     14      10.4337      0.00000
     15      10.5865      0.00000
     16      11.4305      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.8531      1.00000
      3      -7.4598      1.00000
      4      -5.6142      1.00000
      5      -3.2502      1.00000
      6      -0.4682      1.00000
      7       2.5938      1.00028
      8       5.5021     -0.00000
      9       6.3195     -0.00000
     10       8.6760      0.00000
     11       8.7266      0.00000
     12       9.9433      0.00000
     13      10.0093      0.00000
     14      10.4337      0.00000
     15      10.5865      0.00000
     16      11.4301      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.8531      1.00000
      3      -7.4598      1.00000
      4      -5.6142      1.00000
      5      -3.2502      1.00000
      6      -0.4682      1.00000
      7       2.5938      1.00028
      8       5.5021     -0.00000
      9       6.3195     -0.00000
     10       8.6760      0.00000
     11       8.7266      0.00000
     12       9.9433      0.00000
     13      10.0093      0.00000
     14      10.4337      0.00000
     15      10.5865      0.00000
     16      11.4298      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16      10.1410      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16      10.0001      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16      10.0256      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16       9.9779      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16      10.1345      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2220      1.00000
      2      -7.3615      1.00000
      3      -5.9633      1.00000
      4      -4.1050      1.00000
      5      -1.7300      1.00000
      6       0.9995      1.00000
      7       3.8630     -0.00000
      8       5.1450     -0.00000
      9       6.0023     -0.00000
     10       6.8459     -0.00000
     11       7.2159     -0.00000
     12       7.6027     -0.00000
     13       8.2664     -0.00000
     14       8.6266      0.00000
     15       9.0607      0.00000
     16      10.1111      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4019      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4040      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4023      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4020      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4038      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9862      1.00000
      2      -5.1177      1.00000
      3      -3.7202      1.00000
      4      -1.8696      1.00000
      5       0.2765      1.00000
      6       0.7649      1.00000
      7       1.7389      1.00000
      8       3.0360      0.91198
      9       3.4863     -0.01987
     10       4.8359     -0.00000
     11       6.0543     -0.00000
     12       6.8112     -0.00000
     13       7.2945     -0.00000
     14       8.1573     -0.00000
     15       8.7630      0.00000
     16       9.4031      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0101      1.00000
      2      -2.9859      1.00000
      3      -2.1435      1.00000
      4      -2.1272      1.00000
      5      -0.9959      1.00000
      6      -0.6056      1.00000
      7       0.9272      1.00000
      8       1.6614      1.00000
      9       3.5581     -0.00729
     10       3.6926     -0.00045
     11       5.7849     -0.00000
     12       6.2182     -0.00000
     13       6.8486     -0.00000
     14       7.6607     -0.00000
     15       8.7397      0.00000
     16       8.8907      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0101      1.00000
      2      -2.9859      1.00000
      3      -2.1435      1.00000
      4      -2.1272      1.00000
      5      -0.9959      1.00000
      6      -0.6056      1.00000
      7       0.9272      1.00000
      8       1.6614      1.00000
      9       3.5581     -0.00729
     10       3.6926     -0.00045
     11       5.7849     -0.00000
     12       6.2182     -0.00000
     13       6.8486     -0.00000
     14       7.6607     -0.00000
     15       8.7396      0.00000
     16       8.8905      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0101      1.00000
      2      -2.9859      1.00000
      3      -2.1435      1.00000
      4      -2.1272      1.00000
      5      -0.9959      1.00000
      6      -0.6056      1.00000
      7       0.9272      1.00000
      8       1.6614      1.00000
      9       3.5581     -0.00729
     10       3.6926     -0.00045
     11       5.7849     -0.00000
     12       6.2182     -0.00000
     13       6.8486     -0.00000
     14       7.6607     -0.00000
     15       8.7397      0.00000
     16       8.8907      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3600      1.00000
      2      -5.4916      1.00000
      3      -4.0926      1.00000
      4      -2.2312      1.00000
      5       0.0936      1.00000
      6       2.5412      1.00007
      7       3.5130     -0.01426
      8       3.8121     -0.00002
      9       4.5446     -0.00000
     10       4.6088     -0.00000
     11       5.5869     -0.00000
     12       5.9193     -0.00000
     13       6.3605     -0.00000
     14       7.3521     -0.00000
     15       8.0136     -0.00000
     16       8.7223      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3600      1.00000
      2      -5.4916      1.00000
      3      -4.0926      1.00000
      4      -2.2312      1.00000
      5       0.0936      1.00000
      6       2.5412      1.00007
      7       3.5130     -0.01426
      8       3.8121     -0.00002
      9       4.5446     -0.00000
     10       4.6088     -0.00000
     11       5.5869     -0.00000
     12       5.9193     -0.00000
     13       6.3605     -0.00000
     14       7.3521     -0.00000
     15       8.0136     -0.00000
     16       8.7225      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3600      1.00000
      2      -5.4916      1.00000
      3      -4.0926      1.00000
      4      -2.2312      1.00000
      5       0.0936      1.00000
      6       2.5412      1.00007
      7       3.5130     -0.01426
      8       3.8121     -0.00002
      9       4.5446     -0.00000
     10       4.6088     -0.00000
     11       5.5869     -0.00000
     12       5.9193     -0.00000
     13       6.3605     -0.00000
     14       7.3521     -0.00000
     15       8.0136     -0.00000
     16       8.7224      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2506     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2473     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2473     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2473     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2475     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7457      1.00000
      2      -2.8723      1.00000
      3      -1.5012      1.00000
      4      -0.4156      1.00000
      5       0.1465      1.00000
      6       0.5339      1.00000
      7       1.8637      1.00000
      8       2.5945      1.00029
      9       2.9974      0.98345
     10       3.5416     -0.00946
     11       4.1861     -0.00000
     12       5.3222     -0.00000
     13       5.5919     -0.00000
     14       6.3746     -0.00000
     15       7.0951     -0.00000
     16       8.2473     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8129      1.00000
      2      -0.7896      1.00000
      3      -0.7407      1.00000
      4       0.0510      1.00000
      5       0.0703      1.00000
      6       0.0997      1.00000
      7       1.1113      1.00000
      8       1.1367      1.00000
      9       1.8186      1.00000
     10       2.7076      1.00361
     11       4.1005     -0.00000
     12       4.1274     -0.00000
     13       5.9138     -0.00000
     14       5.9667     -0.00000
     15       5.9686     -0.00000
     16       8.0174     -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
  8.064  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.491  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.765  23.491   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.110 -62.015  -0.000  -0.062  -0.000   0.000  -0.026   0.000
-62.015  33.123   0.000   0.024   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.062   0.024  -0.000   1.721  -0.000   0.000  -0.264   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
 -0.026   0.015   0.000  -0.264   0.000  -0.000   0.041  -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      0.0018: real time      0.0018
    FORHF :  cpu time    124.9070: real time    125.7720
    FORNL :  cpu time      0.4294: real time      0.4345
    FORCOR:  cpu time      1.9666: real time      1.9776
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.369E-05 -.629E-06 0.181E+03   0.433E-13 0.275E-13 -.180E+03   0.386E-05 -.309E-06 -.130E+01
   0.209E-05 0.346E-05 0.892E+02   -.569E-14 -.504E-15 -.892E+02   -.133E-05 -.202E-05 0.161E+00
   0.180E-05 0.249E-05 -.155E+01   -.130E-12 -.748E-13 0.139E+01   -.192E-05 -.429E-05 0.163E+00
   -.264E-05 0.492E-05 -.906E+02   0.124E-12 0.726E-13 0.905E+02   0.373E-05 -.591E-05 0.391E-01
   0.184E-05 0.635E-05 -.178E+03   -.420E-13 -.217E-13 0.177E+03   -.907E-06 -.643E-05 0.946E+00
 -----------------------------------------------------------------------------------------------
   -.161E-05 0.171E-04 -.216E-01   -.971E-14 0.313E-14 0.284E-13   0.343E-05 -.190E-04 0.467E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.137107
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.128904
      1.42873      0.82488      4.67765        -0.000001     -0.000001     -0.004477
      2.85746      1.64976      7.04765         0.000001      0.000000      0.000149
      0.00000      0.00000      9.45068         0.000001      0.000001      0.012532
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000002     -0.016535


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80690896 eV

  energy  without entropy=      -13.81443128  energy(sigma->0) =      -13.80941640
 
 d Force = 0.9265085E-04[ 0.605E-04, 0.125E-03]  d Energy = 0.8354003E-04 0.911E-05
 d Force = 0.1498349E+01[ 0.150E+01, 0.150E+01]  d Ewald  = 0.1498349E+01-0.162E-07


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


    POTLOK:  cpu time      1.9692: real time      1.9803


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.854E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.7469
 eigenvalue spectrum of G is 20.7469


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


    WAVPRE:  cpu time      0.0060: real time      0.0695
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0494: real time      0.0496
    POTLOK:  cpu time      1.9695: real time      1.9814
    EDDIAG:  cpu time    180.0756: real time    181.5314
    CHARGE:  cpu time      0.1728: real time      0.1743
 writing wavefunctions
     LOOP+:  cpu time   2688.2711: real time   2711.7601


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


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2448: real time      1.2502
    TRIAL :  cpu time    179.8923: real time    181.4250
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    182.0408: real time    183.5870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1871231E-02  (-0.2856302E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0015263 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.77057645
  -exchange      EXHF   =        33.15745502
  -V(xc)+E(xc)   XCENC  =       -83.58681509
  PAW double counting   =    101037.16086176  -100936.19836219
  entropy T*S    EENTRO =         0.00740249
  eigenvalues    EBANDS =       -34.34444820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80503151 eV

  energy without entropy =      -13.81243400  energy(sigma->0) =      -13.80749901
  exchange ACFDT corr.  =         0.00039332  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2445: real time      1.2497
    TRIAL :  cpu time    181.6887: real time    183.2316
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    183.8310: real time    185.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440432E-04  (-0.3772490E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015272 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.31816090
  -exchange      EXHF   =        33.15553171
  -V(xc)+E(xc)   XCENC  =       -83.58753063
  PAW double counting   =    101027.98214270  -100927.01957645
  entropy T*S    EENTRO =         0.00741245
  eigenvalues    EBANDS =       -34.79423868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80504591 eV

  energy without entropy =      -13.81245837  energy(sigma->0) =      -13.80751673
  exchange ACFDT corr.  =         0.00038287  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2457: real time      1.2512
    TRIAL :  cpu time    181.5851: real time    183.1188
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1737: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    183.7287: real time    185.2751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9401514E-03  (-0.1468927E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015306 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.09366989
  -exchange      EXHF   =        33.15366349
  -V(xc)+E(xc)   XCENC  =       -83.58814273
  PAW double counting   =    101021.66298994  -100920.70041624
  entropy T*S    EENTRO =         0.00744695
  eigenvalues    EBANDS =       -35.01720693
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80598607 eV

  energy without entropy =      -13.81343302  energy(sigma->0) =      -13.80846838
  exchange ACFDT corr.  =         0.00039882  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2433: real time      1.2485
    TRIAL :  cpu time    181.2364: real time    182.7654
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.3764: real time    184.9182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6902439E-03  (-0.1631912E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015353 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.20731376
  -exchange      EXHF   =        33.15342686
  -V(xc)+E(xc)   XCENC  =       -83.58825435
  PAW double counting   =    101026.17184196  -100925.20933447
  entropy T*S    EENTRO =         0.00748044
  eigenvalues    EBANDS =       -34.90387335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80667631 eV

  energy without entropy =      -13.81415675  energy(sigma->0) =      -13.80916979
  exchange ACFDT corr.  =         0.00038308  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7272
    SETDIJ:  cpu time      1.2455: real time      1.2510
    TRIAL :  cpu time    179.9982: real time    181.5268
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.1404: real time    183.6818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096662E-03  (-0.2388654E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015375 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.33451956
  -exchange      EXHF   =        33.15363222
  -V(xc)+E(xc)   XCENC  =       -83.58819567
  PAW double counting   =    101032.42724268  -100931.46479917
  entropy T*S    EENTRO =         0.00748699
  eigenvalues    EBANDS =       -34.77701075
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80678598 eV

  energy without entropy =      -13.81427297  energy(sigma->0) =      -13.80928164
  exchange ACFDT corr.  =         0.00040045  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2424: real time      1.2476
    TRIAL :  cpu time    179.5716: real time    181.1022
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    181.7115: real time    183.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2109994E-04  (-0.2741506E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015369 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.32071887
  -exchange      EXHF   =        33.15367978
  -V(xc)+E(xc)   XCENC  =       -83.58817447
  PAW double counting   =    101038.57221527  -100937.60979368
  entropy T*S    EENTRO =         0.00747494
  eigenvalues    EBANDS =       -34.79088593
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80680708 eV

  energy without entropy =      -13.81428201  energy(sigma->0) =      -13.80929872
  exchange ACFDT corr.  =         0.00040206  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7270
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time    181.6495: real time    183.1851
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1734: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    183.7846: real time    185.3330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6942186E-04  (-0.9152862E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015350 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.26406877
  -exchange      EXHF   =        33.15376466
  -V(xc)+E(xc)   XCENC  =       -83.58815865
  PAW double counting   =    101046.25671011  -100945.29433098
  entropy T*S    EENTRO =         0.00747823
  eigenvalues    EBANDS =       -34.84765165
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80687650 eV

  energy without entropy =      -13.81435473  energy(sigma->0) =      -13.80936924
  exchange ACFDT corr.  =         0.00039813  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7290
    SETDIJ:  cpu time      1.2485: real time      1.2538
    TRIAL :  cpu time    180.5433: real time    182.0654
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1736: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time    182.6912: real time    184.2259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4454071E-04  (-0.1434504E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015323 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.25989969
  -exchange      EXHF   =        33.15383258
  -V(xc)+E(xc)   XCENC  =       -83.58813071
  PAW double counting   =    101054.94221696  -100953.97981751
  entropy T*S    EENTRO =         0.00748709
  eigenvalues    EBANDS =       -34.85198473
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80692104 eV

  energy without entropy =      -13.81440813  energy(sigma->0) =      -13.80941674
  exchange ACFDT corr.  =         0.00039868  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2446: real time      1.2498
    TRIAL :  cpu time    180.4361: real time    181.9734
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    182.5770: real time    184.1272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076383E-04  (-0.2273389E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015289 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.29507078
  -exchange      EXHF   =        33.15393991
  -V(xc)+E(xc)   XCENC  =       -83.58809420
  PAW double counting   =    101064.27141911  -100963.30902721
  entropy T*S    EENTRO =         0.00749155
  eigenvalues    EBANDS =       -34.81696957
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80693180 eV

  energy without entropy =      -13.81442335  energy(sigma->0) =      -13.80942899
  exchange ACFDT corr.  =         0.00040290  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7277
    SETDIJ:  cpu time      1.2439: real time      1.2491
    TRIAL :  cpu time    180.4949: real time    182.0360
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    182.6360: real time    184.1900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4646819E-05  (-0.2267793E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0015253 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.31056679
  -exchange      EXHF   =        33.15396317
  -V(xc)+E(xc)   XCENC  =       -83.58809092
  PAW double counting   =    101072.65936117  -100971.69695980
  entropy T*S    EENTRO =         0.00749292
  eigenvalues    EBANDS =       -34.80151868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80693645 eV

  energy without entropy =      -13.81442937  energy(sigma->0) =      -13.80943409
  exchange ACFDT corr.  =         0.00040553  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2435: real time      1.2488
    TRIAL :  cpu time    181.0083: real time    182.5410
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.8936: real time    182.3389
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    364.0428: real time    367.0337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7599141E-05  (-0.7550761E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0015223 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18799959
  -Hartree energ DENC   =      -677.29463503
  -exchange      EXHF   =        33.15380672
  -V(xc)+E(xc)   XCENC  =       -83.58812252
  PAW double counting   =    101079.40903133  -100978.44663983
  entropy T*S    EENTRO =         0.00749203
  eigenvalues    EBANDS =       -34.81732043
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80694405 eV

  energy without entropy =      -13.81443608  energy(sigma->0) =      -13.80944139
  exchange ACFDT corr.  =         0.00040540  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0974


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8331       2 -69.8382       3 -69.7577       4 -69.8799       5 -69.8460
 
 
 
 E-fermi :   3.1552     XC(G=0):  -5.1354     alpha+bet : -8.9779

 Fermi energy:         3.1552258764

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8115      1.00000
      2      -9.9644      1.00000
      3      -8.5767      1.00000
      4      -6.7430      1.00000
      5      -4.4064      1.00000
      6      -1.5948      1.00000
      7       1.4663      1.00000
      8       4.5506     -0.00000
      9       5.3938     -0.00000
     10       7.9118     -0.00000
     11       7.9395     -0.00000
     12      11.8823      0.00000
     13      12.1367      0.00000
     14      16.1294      0.00000
     15      16.1388      0.00000
     16      16.1467      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.5922      1.00000
      3      -8.2030      1.00000
      4      -6.3654      1.00000
      5      -4.0217      1.00000
      6      -1.2186      1.00000
      7       1.8460      1.00000
      8       4.8747     -0.00000
      9       5.7036     -0.00000
     10       8.2068     -0.00000
     11       8.2322     -0.00000
     12      11.8981      0.00000
     13      12.1677      0.00000
     14      12.2619      0.00000
     15      12.9035      0.00000
     16      13.7559      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.5922      1.00000
      3      -8.2030      1.00000
      4      -6.3654      1.00000
      5      -4.0217      1.00000
      6      -1.2186      1.00000
      7       1.8460      1.00000
      8       4.8747     -0.00000
      9       5.7036     -0.00000
     10       8.2068     -0.00000
     11       8.2322     -0.00000
     12      11.8981      0.00000
     13      12.1677      0.00000
     14      12.2619      0.00000
     15      12.9035      0.00000
     16      13.7774      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.5922      1.00000
      3      -8.2030      1.00000
      4      -6.3654      1.00000
      5      -4.0217      1.00000
      6      -1.2186      1.00000
      7       1.8460      1.00000
      8       4.8747     -0.00000
      9       5.7036     -0.00000
     10       8.2068     -0.00000
     11       8.2322     -0.00000
     12      11.8981      0.00000
     13      12.1677      0.00000
     14      12.2619      0.00000
     15      12.9035      0.00000
     16      13.7398      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3269      1.00000
      2      -8.4748      1.00000
      3      -7.0814      1.00000
      4      -5.2325      1.00000
      5      -2.8710      1.00000
      6      -0.0951      1.00000
      7       2.9400      1.03131
      8       5.7314     -0.00000
      9       6.5848     -0.00000
     10       7.3566     -0.00000
     11       7.9481     -0.00000
     12       9.0638      0.00000
     13       9.2012      0.00000
     14       9.4070      0.00000
     15      10.7360      0.00000
     16      12.1600      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3269      1.00000
      2      -8.4748      1.00000
      3      -7.0814      1.00000
      4      -5.2325      1.00000
      5      -2.8710      1.00000
      6      -0.0951      1.00000
      7       2.9400      1.03131
      8       5.7314     -0.00000
      9       6.5848     -0.00000
     10       7.3566     -0.00000
     11       7.9481     -0.00000
     12       9.0638      0.00000
     13       9.2012      0.00000
     14       9.4070      0.00000
     15      10.7360      0.00000
     16      12.1541      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3269      1.00000
      2      -8.4748      1.00000
      3      -7.0814      1.00000
      4      -5.2325      1.00000
      5      -2.8710      1.00000
      6      -0.0951      1.00000
      7       2.9400      1.03131
      8       5.7314     -0.00000
      9       6.5848     -0.00000
     10       7.3566     -0.00000
     11       7.9481     -0.00000
     12       9.0638      0.00000
     13       9.2012      0.00000
     14       9.4070      0.00000
     15      10.7360      0.00000
     16      12.1540      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4676      1.00000
      2      -6.6088      1.00000
      3      -5.2104      1.00000
      4      -3.3503      1.00000
      5      -0.9944      1.00000
      6       1.5958      1.00000
      7       2.6237      1.00056
      8       3.5510     -0.00857
      9       4.8087     -0.00000
     10       5.0384     -0.00000
     11       6.5378     -0.00000
     12       7.5871     -0.00000
     13       8.1962     -0.00000
     14       8.6507      0.00000
     15      10.4963      0.00000
     16      10.7876      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4676      1.00000
      2      -6.6088      1.00000
      3      -5.2104      1.00000
      4      -3.3503      1.00000
      5      -0.9944      1.00000
      6       1.5958      1.00000
      7       2.6237      1.00056
      8       3.5510     -0.00857
      9       4.8087     -0.00000
     10       5.0384     -0.00000
     11       6.5378     -0.00000
     12       7.5871     -0.00000
     13       8.1962     -0.00000
     14       8.6507      0.00000
     15      10.4962      0.00000
     16      10.7868      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4676      1.00000
      2      -6.6088      1.00000
      3      -5.2104      1.00000
      4      -3.3503      1.00000
      5      -0.9944      1.00000
      6       1.5958      1.00000
      7       2.6237      1.00056
      8       3.5510     -0.00857
      9       4.8087     -0.00000
     10       5.0384     -0.00000
     11       6.5378     -0.00000
     12       7.5871     -0.00000
     13       8.1962     -0.00000
     14       8.6507      0.00000
     15      10.4964      0.00000
     16      10.7905      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8548      1.00000
      2      -3.9902      1.00000
      3      -2.6072      1.00000
      4      -1.5094      1.00000
      5      -0.9394      1.00000
      6      -0.5504      1.00000
      7       0.8044      1.00000
      8       1.9487      1.00000
      9       2.8125      1.01786
     10       4.3970     -0.00000
     11       5.0376     -0.00000
     12       7.1645     -0.00000
     13       7.4681     -0.00000
     14       9.6228      0.00000
     15      10.0087      0.00000
     16      10.3317      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8548      1.00000
      2      -3.9902      1.00000
      3      -2.6072      1.00000
      4      -1.5094      1.00000
      5      -0.9394      1.00000
      6      -0.5504      1.00000
      7       0.8044      1.00000
      8       1.9487      1.00000
      9       2.8125      1.01786
     10       4.3970     -0.00000
     11       5.0376     -0.00000
     12       7.1645     -0.00000
     13       7.4681     -0.00000
     14       9.6228      0.00000
     15      10.0087      0.00000
     16      10.3314      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8548      1.00000
      2      -3.9902      1.00000
      3      -2.6072      1.00000
      4      -1.5094      1.00000
      5      -0.9394      1.00000
      6      -0.5504      1.00000
      7       0.8044      1.00000
      8       1.9487      1.00000
      9       2.8125      1.01786
     10       4.3970     -0.00000
     11       5.0376     -0.00000
     12       7.1645     -0.00000
     13       7.4681     -0.00000
     14       9.6228      0.00000
     15      10.0086      0.00000
     16      10.3332      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6982      1.00000
      2      -8.8474      1.00000
      3      -7.4554      1.00000
      4      -5.6101      1.00000
      5      -3.2538      1.00000
      6      -0.4677      1.00000
      7       2.5878      1.00023
      8       5.4973     -0.00000
      9       6.3152     -0.00000
     10       8.6737      0.00000
     11       8.7261      0.00000
     12       9.9511      0.00000
     13      10.0152      0.00000
     14      10.4406      0.00000
     15      10.5907      0.00000
     16      11.4345      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6982      1.00000
      2      -8.8474      1.00000
      3      -7.4554      1.00000
      4      -5.6101      1.00000
      5      -3.2538      1.00000
      6      -0.4677      1.00000
      7       2.5878      1.00023
      8       5.4973     -0.00000
      9       6.3152     -0.00000
     10       8.6737      0.00000
     11       8.7261      0.00000
     12       9.9511      0.00000
     13      10.0152      0.00000
     14      10.4406      0.00000
     15      10.5907      0.00000
     16      11.4345      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6982      1.00000
      2      -8.8474      1.00000
      3      -7.4554      1.00000
      4      -5.6101      1.00000
      5      -3.2538      1.00000
      6      -0.4677      1.00000
      7       2.5878      1.00023
      8       5.4973     -0.00000
      9       6.3152     -0.00000
     10       8.6737      0.00000
     11       8.7261      0.00000
     12       9.9511      0.00000
     13      10.0152      0.00000
     14      10.4406      0.00000
     15      10.5907      0.00000
     16      11.4400      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8600     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16      10.1351      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8600     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16       9.9718      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8601     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16       9.9677      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8601     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16       9.9821      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8601     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16       9.9741      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8601     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16       9.9717      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3996      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3980      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3992      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.4000      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3997      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.4000      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0005      1.00000
      2      -2.9753      1.00000
      3      -2.1385      1.00000
      4      -2.1203      1.00000
      5      -0.9905      1.00000
      6      -0.6011      1.00000
      7       0.9315      1.00000
      8       1.6651      1.00000
      9       3.5554     -0.00795
     10       3.6890     -0.00052
     11       5.7883     -0.00000
     12       6.2183     -0.00000
     13       6.8555     -0.00000
     14       7.6645     -0.00000
     15       8.7329      0.00000
     16       8.8936      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0005      1.00000
      2      -2.9753      1.00000
      3      -2.1385      1.00000
      4      -2.1203      1.00000
      5      -0.9905      1.00000
      6      -0.6011      1.00000
      7       0.9315      1.00000
      8       1.6651      1.00000
      9       3.5554     -0.00795
     10       3.6890     -0.00052
     11       5.7883     -0.00000
     12       6.2183     -0.00000
     13       6.8555     -0.00000
     14       7.6645     -0.00000
     15       8.7329      0.00000
     16       8.8936      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0005      1.00000
      2      -2.9753      1.00000
      3      -2.1385      1.00000
      4      -2.1203      1.00000
      5      -0.9905      1.00000
      6      -0.6011      1.00000
      7       0.9315      1.00000
      8       1.6651      1.00000
      9       3.5554     -0.00795
     10       3.6890     -0.00052
     11       5.7883     -0.00000
     12       6.2183     -0.00000
     13       6.8555     -0.00000
     14       7.6645     -0.00000
     15       8.7329      0.00000
     16       8.8936      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3500      1.00000
      2      -5.4858      1.00000
      3      -4.0881      1.00000
      4      -2.2268      1.00000
      5       0.0906      1.00000
      6       2.5445      1.00007
      7       3.5224     -0.01306
      8       3.8199     -0.00001
      9       4.5486     -0.00000
     10       4.6144     -0.00000
     11       5.5921     -0.00000
     12       5.9205     -0.00000
     13       6.3578     -0.00000
     14       7.3557     -0.00000
     15       8.0172     -0.00000
     16       8.7179      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3500      1.00000
      2      -5.4858      1.00000
      3      -4.0881      1.00000
      4      -2.2268      1.00000
      5       0.0906      1.00000
      6       2.5445      1.00007
      7       3.5224     -0.01306
      8       3.8199     -0.00001
      9       4.5486     -0.00000
     10       4.6144     -0.00000
     11       5.5921     -0.00000
     12       5.9205     -0.00000
     13       6.3578     -0.00000
     14       7.3557     -0.00000
     15       8.0172     -0.00000
     16       8.7187      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3500      1.00000
      2      -5.4858      1.00000
      3      -4.0881      1.00000
      4      -2.2268      1.00000
      5       0.0906      1.00000
      6       2.5445      1.00007
      7       3.5224     -0.01306
      8       3.8199     -0.00001
      9       4.5486     -0.00000
     10       4.6144     -0.00000
     11       5.5921     -0.00000
     12       5.9205     -0.00000
     13       6.3578     -0.00000
     14       7.3557     -0.00000
     15       8.0172     -0.00000
     16       8.7182      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2437     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2442     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2435     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2433     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2433     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2433     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8044      1.00000
      2      -0.7778      1.00000
      3      -0.7303      1.00000
      4       0.0589      1.00000
      5       0.0731      1.00000
      6       0.1070      1.00000
      7       1.1152      1.00000
      8       1.1448      1.00000
      9       1.8221      1.00000
     10       2.7117      1.00370
     11       4.1080     -0.00000
     12       4.1266     -0.00000
     13       5.9112     -0.00000
     14       5.9627     -0.00000
     15       5.9642     -0.00000
     16       8.0290     -0.00000
 Fermi energy:         3.1552258764

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8115      1.00000
      2      -9.9644      1.00000
      3      -8.5767      1.00000
      4      -6.7430      1.00000
      5      -4.4064      1.00000
      6      -1.5948      1.00000
      7       1.4663      1.00000
      8       4.5506     -0.00000
      9       5.3938     -0.00000
     10       7.9118     -0.00000
     11       7.9395     -0.00000
     12      11.8823      0.00000
     13      12.1367      0.00000
     14      16.1291      0.00000
     15      16.1421      0.00000
     16      16.1630      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.5922      1.00000
      3      -8.2030      1.00000
      4      -6.3654      1.00000
      5      -4.0217      1.00000
      6      -1.2186      1.00000
      7       1.8460      1.00000
      8       4.8747     -0.00000
      9       5.7036     -0.00000
     10       8.2068     -0.00000
     11       8.2322     -0.00000
     12      11.8981      0.00000
     13      12.1677      0.00000
     14      12.2619      0.00000
     15      12.9035      0.00000
     16      13.7397      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.5922      1.00000
      3      -8.2030      1.00000
      4      -6.3654      1.00000
      5      -4.0217      1.00000
      6      -1.2186      1.00000
      7       1.8460      1.00000
      8       4.8747     -0.00000
      9       5.7036     -0.00000
     10       8.2068     -0.00000
     11       8.2322     -0.00000
     12      11.8981      0.00000
     13      12.1677      0.00000
     14      12.2619      0.00000
     15      12.9035      0.00000
     16      13.7417      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.5922      1.00000
      3      -8.2030      1.00000
      4      -6.3654      1.00000
      5      -4.0217      1.00000
      6      -1.2186      1.00000
      7       1.8460      1.00000
      8       4.8747     -0.00000
      9       5.7036     -0.00000
     10       8.2068     -0.00000
     11       8.2322     -0.00000
     12      11.8981      0.00000
     13      12.1677      0.00000
     14      12.2619      0.00000
     15      12.9035      0.00000
     16      13.7418      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3269      1.00000
      2      -8.4748      1.00000
      3      -7.0814      1.00000
      4      -5.2325      1.00000
      5      -2.8710      1.00000
      6      -0.0951      1.00000
      7       2.9400      1.03131
      8       5.7314     -0.00000
      9       6.5848     -0.00000
     10       7.3566     -0.00000
     11       7.9481     -0.00000
     12       9.0638      0.00000
     13       9.2012      0.00000
     14       9.4070      0.00000
     15      10.7360      0.00000
     16      12.1541      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3269      1.00000
      2      -8.4748      1.00000
      3      -7.0814      1.00000
      4      -5.2325      1.00000
      5      -2.8710      1.00000
      6      -0.0951      1.00000
      7       2.9400      1.03131
      8       5.7314     -0.00000
      9       6.5848     -0.00000
     10       7.3566     -0.00000
     11       7.9481     -0.00000
     12       9.0638      0.00000
     13       9.2012      0.00000
     14       9.4070      0.00000
     15      10.7360      0.00000
     16      12.1541      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3269      1.00000
      2      -8.4748      1.00000
      3      -7.0814      1.00000
      4      -5.2325      1.00000
      5      -2.8710      1.00000
      6      -0.0951      1.00000
      7       2.9400      1.03131
      8       5.7314     -0.00000
      9       6.5848     -0.00000
     10       7.3566     -0.00000
     11       7.9481     -0.00000
     12       9.0638      0.00000
     13       9.2012      0.00000
     14       9.4070      0.00000
     15      10.7360      0.00000
     16      12.1574      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4676      1.00000
      2      -6.6088      1.00000
      3      -5.2104      1.00000
      4      -3.3503      1.00000
      5      -0.9944      1.00000
      6       1.5958      1.00000
      7       2.6237      1.00056
      8       3.5510     -0.00857
      9       4.8087     -0.00000
     10       5.0384     -0.00000
     11       6.5378     -0.00000
     12       7.5871     -0.00000
     13       8.1962     -0.00000
     14       8.6507      0.00000
     15      10.4965      0.00000
     16      10.7901      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4676      1.00000
      2      -6.6088      1.00000
      3      -5.2104      1.00000
      4      -3.3503      1.00000
      5      -0.9944      1.00000
      6       1.5958      1.00000
      7       2.6237      1.00056
      8       3.5510     -0.00857
      9       4.8087     -0.00000
     10       5.0384     -0.00000
     11       6.5378     -0.00000
     12       7.5871     -0.00000
     13       8.1962     -0.00000
     14       8.6507      0.00000
     15      10.4963      0.00000
     16      10.7884      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4676      1.00000
      2      -6.6088      1.00000
      3      -5.2104      1.00000
      4      -3.3503      1.00000
      5      -0.9944      1.00000
      6       1.5958      1.00000
      7       2.6237      1.00056
      8       3.5510     -0.00857
      9       4.8087     -0.00000
     10       5.0384     -0.00000
     11       6.5378     -0.00000
     12       7.5871     -0.00000
     13       8.1962     -0.00000
     14       8.6507      0.00000
     15      10.4963      0.00000
     16      10.7887      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8548      1.00000
      2      -3.9902      1.00000
      3      -2.6072      1.00000
      4      -1.5094      1.00000
      5      -0.9394      1.00000
      6      -0.5504      1.00000
      7       0.8044      1.00000
      8       1.9487      1.00000
      9       2.8125      1.01786
     10       4.3970     -0.00000
     11       5.0376     -0.00000
     12       7.1645     -0.00000
     13       7.4681     -0.00000
     14       9.6228      0.00000
     15      10.0088      0.00000
     16      10.3331      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8548      1.00000
      2      -3.9902      1.00000
      3      -2.6072      1.00000
      4      -1.5094      1.00000
      5      -0.9394      1.00000
      6      -0.5504      1.00000
      7       0.8044      1.00000
      8       1.9487      1.00000
      9       2.8125      1.01786
     10       4.3970     -0.00000
     11       5.0376     -0.00000
     12       7.1645     -0.00000
     13       7.4681     -0.00000
     14       9.6228      0.00000
     15      10.0087      0.00000
     16      10.3314      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8548      1.00000
      2      -3.9902      1.00000
      3      -2.6072      1.00000
      4      -1.5094      1.00000
      5      -0.9394      1.00000
      6      -0.5504      1.00000
      7       0.8044      1.00000
      8       1.9487      1.00000
      9       2.8125      1.01786
     10       4.3970     -0.00000
     11       5.0376     -0.00000
     12       7.1645     -0.00000
     13       7.4681     -0.00000
     14       9.6228      0.00000
     15      10.0088      0.00000
     16      10.3318      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6982      1.00000
      2      -8.8474      1.00000
      3      -7.4554      1.00000
      4      -5.6101      1.00000
      5      -3.2538      1.00000
      6      -0.4677      1.00000
      7       2.5878      1.00023
      8       5.4973     -0.00000
      9       6.3152     -0.00000
     10       8.6737      0.00000
     11       8.7261      0.00000
     12       9.9511      0.00000
     13      10.0152      0.00000
     14      10.4406      0.00000
     15      10.5907      0.00000
     16      11.4349      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6982      1.00000
      2      -8.8474      1.00000
      3      -7.4554      1.00000
      4      -5.6101      1.00000
      5      -3.2538      1.00000
      6      -0.4677      1.00000
      7       2.5878      1.00023
      8       5.4973     -0.00000
      9       6.3152     -0.00000
     10       8.6737      0.00000
     11       8.7261      0.00000
     12       9.9511      0.00000
     13      10.0152      0.00000
     14      10.4406      0.00000
     15      10.5907      0.00000
     16      11.4347      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6982      1.00000
      2      -8.8474      1.00000
      3      -7.4554      1.00000
      4      -5.6101      1.00000
      5      -3.2538      1.00000
      6      -0.4677      1.00000
      7       2.5878      1.00023
      8       5.4973     -0.00000
      9       6.3152     -0.00000
     10       8.6737      0.00000
     11       8.7261      0.00000
     12       9.9511      0.00000
     13      10.0152      0.00000
     14      10.4406      0.00000
     15      10.5907      0.00000
     16      11.4345      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8600     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16      10.1369      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8601     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16       9.9924      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8600     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16      10.0151      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8600     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16       9.9740      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8600     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16      10.1298      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2121      1.00000
      2      -7.3558      1.00000
      3      -5.9589      1.00000
      4      -4.1007      1.00000
      5      -1.7335      1.00000
      6       1.0002      1.00000
      7       3.8601     -0.00000
      8       5.1513     -0.00000
      9       6.0069     -0.00000
     10       6.8443     -0.00000
     11       7.2197     -0.00000
     12       7.5990     -0.00000
     13       8.2722     -0.00000
     14       8.6327      0.00000
     15       9.0649      0.00000
     16      10.1024      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3978      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.4013      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3983      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3980      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3993      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9762      1.00000
      2      -5.1119      1.00000
      3      -3.7156      1.00000
      4      -1.8651      1.00000
      5       0.2770      1.00000
      6       0.7728      1.00000
      7       1.7431      1.00000
      8       3.0388      0.91202
      9       3.4882     -0.02012
     10       4.8402     -0.00000
     11       6.0523     -0.00000
     12       6.8109     -0.00000
     13       7.2984     -0.00000
     14       8.1600     -0.00000
     15       8.7608      0.00000
     16       9.3987      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0005      1.00000
      2      -2.9753      1.00000
      3      -2.1385      1.00000
      4      -2.1203      1.00000
      5      -0.9905      1.00000
      6      -0.6011      1.00000
      7       0.9315      1.00000
      8       1.6651      1.00000
      9       3.5554     -0.00795
     10       3.6890     -0.00052
     11       5.7883     -0.00000
     12       6.2183     -0.00000
     13       6.8555     -0.00000
     14       7.6645     -0.00000
     15       8.7329      0.00000
     16       8.8937      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0005      1.00000
      2      -2.9753      1.00000
      3      -2.1385      1.00000
      4      -2.1203      1.00000
      5      -0.9905      1.00000
      6      -0.6011      1.00000
      7       0.9315      1.00000
      8       1.6651      1.00000
      9       3.5554     -0.00795
     10       3.6890     -0.00052
     11       5.7883     -0.00000
     12       6.2183     -0.00000
     13       6.8555     -0.00000
     14       7.6645     -0.00000
     15       8.7329      0.00000
     16       8.8936      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0005      1.00000
      2      -2.9753      1.00000
      3      -2.1385      1.00000
      4      -2.1203      1.00000
      5      -0.9905      1.00000
      6      -0.6011      1.00000
      7       0.9315      1.00000
      8       1.6651      1.00000
      9       3.5554     -0.00795
     10       3.6890     -0.00052
     11       5.7883     -0.00000
     12       6.2183     -0.00000
     13       6.8555     -0.00000
     14       7.6645     -0.00000
     15       8.7329      0.00000
     16       8.8937      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3500      1.00000
      2      -5.4858      1.00000
      3      -4.0881      1.00000
      4      -2.2268      1.00000
      5       0.0906      1.00000
      6       2.5445      1.00007
      7       3.5224     -0.01306
      8       3.8199     -0.00001
      9       4.5486     -0.00000
     10       4.6144     -0.00000
     11       5.5921     -0.00000
     12       5.9205     -0.00000
     13       6.3578     -0.00000
     14       7.3557     -0.00000
     15       8.0172     -0.00000
     16       8.7179      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3500      1.00000
      2      -5.4858      1.00000
      3      -4.0881      1.00000
      4      -2.2268      1.00000
      5       0.0906      1.00000
      6       2.5445      1.00007
      7       3.5224     -0.01306
      8       3.8199     -0.00001
      9       4.5486     -0.00000
     10       4.6144     -0.00000
     11       5.5921     -0.00000
     12       5.9205     -0.00000
     13       6.3578     -0.00000
     14       7.3557     -0.00000
     15       8.0172     -0.00000
     16       8.7179      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3500      1.00000
      2      -5.4858      1.00000
      3      -4.0881      1.00000
      4      -2.2268      1.00000
      5       0.0906      1.00000
      6       2.5445      1.00007
      7       3.5224     -0.01306
      8       3.8199     -0.00001
      9       4.5486     -0.00000
     10       4.6144     -0.00000
     11       5.5921     -0.00000
     12       5.9205     -0.00000
     13       6.3578     -0.00000
     14       7.3557     -0.00000
     15       8.0172     -0.00000
     16       8.7179      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2454     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2433     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2432     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2432     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2435     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7356      1.00000
      2      -2.8664      1.00000
      3      -1.4964      1.00000
      4      -0.4059      1.00000
      5       0.1529      1.00000
      6       0.5387      1.00000
      7       1.8673      1.00000
      8       2.5997      1.00031
      9       3.0014      0.98135
     10       3.5477     -0.00913
     11       4.1886     -0.00000
     12       5.3244     -0.00000
     13       5.5927     -0.00000
     14       6.3721     -0.00000
     15       7.0987     -0.00000
     16       8.2433     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8044      1.00000
      2      -0.7778      1.00000
      3      -0.7303      1.00000
      4       0.0589      1.00000
      5       0.0731      1.00000
      6       0.1070      1.00000
      7       1.1152      1.00000
      8       1.1448      1.00000
      9       1.8221      1.00000
     10       2.7117      1.00370
     11       4.1080     -0.00000
     12       4.1266     -0.00000
     13       5.9112     -0.00000
     14       5.9627     -0.00000
     15       5.9642     -0.00000
     16       8.0179     -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
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.493   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.493   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.120 -62.021  -0.000  -0.064  -0.000   0.000  -0.026   0.000
-62.021  33.126   0.000   0.025   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.064   0.025  -0.000   1.720   0.000   0.000  -0.264  -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
 -0.026   0.015   0.000  -0.264  -0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.6121: real time    126.4855
    FORNL :  cpu time      0.4297: real time      0.4348
    FORCOR:  cpu time      1.9667: real time      1.9778
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.126E-05 -.160E-05 0.181E+03   0.435E-13 0.275E-13 -.179E+03   0.125E-05 0.954E-06 -.130E+01
   0.282E-05 0.427E-05 0.890E+02   -.164E-15 0.442E-14 -.891E+02   -.242E-05 -.211E-05 0.179E+00
   0.199E-05 -.757E-06 -.155E+01   -.132E-12 -.786E-13 0.139E+01   -.194E-05 0.613E-06 0.161E+00
   -.182E-05 0.571E-05 -.904E+02   0.121E-12 0.718E-13 0.904E+02   0.245E-05 -.528E-05 0.291E-01
   0.167E-05 0.192E-05 -.178E+03   -.422E-13 -.220E-13 0.177E+03   -.158E-05 -.425E-06 0.938E+00
 -----------------------------------------------------------------------------------------------
   0.129E-05 0.862E-05 -.136E-01   -.971E-14 0.313E-14 0.000E+00   -.224E-05 -.626E-05 0.563E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.138633
      0.00000      0.00000      2.33311        -0.000000      0.000001      0.139178
      1.42873      0.82488      4.68082         0.000000     -0.000001     -0.004396
      2.85746      1.64976      7.05359         0.000000     -0.000000     -0.002851
      0.00000      0.00000      9.45787        -0.000000      0.000001      0.006703
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.007679


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80694405 eV

  energy  without entropy=      -13.81443608  energy(sigma->0) =      -13.80944139
 
 d Force = 0.4705741E-04[ 0.173E-04, 0.768E-04]  d Energy = 0.3509231E-04 0.120E-04
 d Force = 0.1814566E+01[ 0.181E+01, 0.182E+01]  d Ewald  = 0.1814566E+01-0.244E-07


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


    POTLOK:  cpu time      1.9708: real time      1.9822


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.349E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  28.7000
 eigenvalue spectrum of G is 28.7000


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


    WAVPRE:  cpu time      1.2099: real time      1.3561
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.9717: real time      1.9837
    EDDIAG:  cpu time    180.4636: real time    181.9018
    CHARGE:  cpu time      0.1737: real time      0.1752
 writing wavefunctions
     LOOP+:  cpu time   2506.9340: real time   2528.4701


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


    POTLOK:  cpu time      0.7247: real time      0.7309
    SETDIJ:  cpu time      1.2459: real time      1.2511
    TRIAL :  cpu time    181.5645: real time    183.1042
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    183.7161: real time    185.2692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7945477E-03  (-0.4867719E-03)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0015608 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -676.42336460
  -exchange      EXHF   =        33.15033736
  -V(xc)+E(xc)   XCENC  =       -83.58923846
  PAW double counting   =    101051.74568879  -100950.78289657
  entropy T*S    EENTRO =         0.00743835
  eigenvalues    EBANDS =       -34.38235893
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80614190 eV

  energy without entropy =      -13.81358025  energy(sigma->0) =      -13.80862135
  exchange ACFDT corr.  =         0.00040100  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7273
    SETDIJ:  cpu time      1.2453: real time      1.2504
    TRIAL :  cpu time    180.9088: real time    182.4378
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1733: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    183.0518: real time    184.5932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053765E-03  (-0.3394260E-03)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0015603 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -676.03563427
  -exchange      EXHF   =        33.14863347
  -V(xc)+E(xc)   XCENC  =       -83.58984456
  PAW double counting   =    101045.39056964  -100944.42776043
  entropy T*S    EENTRO =         0.00743430
  eigenvalues    EBANDS =       -34.76805502
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80644728 eV

  energy without entropy =      -13.81388158  energy(sigma->0) =      -13.80892538
  exchange ACFDT corr.  =         0.00038947  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7276
    SETDIJ:  cpu time      1.2458: real time      1.2512
    TRIAL :  cpu time    180.9743: real time    182.5064
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1732: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    183.1182: real time    184.6631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2136508E-03  (-0.2213502E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0015622 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -675.85432068
  -exchange      EXHF   =        33.14732390
  -V(xc)+E(xc)   XCENC  =       -83.59030316
  PAW double counting   =    101044.01240591  -100943.04958428
  entropy T*S    EENTRO =         0.00746586
  eigenvalues    EBANDS =       -34.94782246
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80666093 eV

  energy without entropy =      -13.81412679  energy(sigma->0) =      -13.80914955
  exchange ACFDT corr.  =         0.00037154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2452: real time      1.2504
    TRIAL :  cpu time    180.5083: real time    182.0425
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    182.6511: real time    184.1981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1532550E-03  (-0.8749124E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0015651 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -675.95323508
  -exchange      EXHF   =        33.14710968
  -V(xc)+E(xc)   XCENC  =       -83.59038821
  PAW double counting   =    101049.82309066  -100948.86030768
  entropy T*S    EENTRO =         0.00749171
  eigenvalues    EBANDS =       -34.84875495
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80681418 eV

  energy without entropy =      -13.81430590  energy(sigma->0) =      -13.80931142
  exchange ACFDT corr.  =         0.00038868  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7274
    SETDIJ:  cpu time      1.2434: real time      1.2491
    TRIAL :  cpu time    180.5436: real time    182.0822
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    182.6843: real time    184.2361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5770376E-04  (-0.4587429E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0015665 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -676.06106275
  -exchange      EXHF   =        33.14730327
  -V(xc)+E(xc)   XCENC  =       -83.59032925
  PAW double counting   =    101056.58556716  -100955.62284176
  entropy T*S    EENTRO =         0.00749275
  eigenvalues    EBANDS =       -34.74120581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80687189 eV

  energy without entropy =      -13.81436464  energy(sigma->0) =      -13.80936947
  exchange ACFDT corr.  =         0.00040249  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2441: real time      1.2497
    TRIAL :  cpu time    180.3389: real time    181.8607
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.4809: real time    184.0155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119672E-04  (-0.2799202E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0015662 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -676.04787633
  -exchange      EXHF   =        33.14738363
  -V(xc)+E(xc)   XCENC  =       -83.59030594
  PAW double counting   =    101061.96250691  -100960.99982506
  entropy T*S    EENTRO =         0.00748443
  eigenvalues    EBANDS =       -34.75448459
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80690308 eV

  energy without entropy =      -13.81438752  energy(sigma->0) =      -13.80939790
  exchange ACFDT corr.  =         0.00040279  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7280
    SETDIJ:  cpu time      1.2484: real time      1.2541
    TRIAL :  cpu time    179.7625: real time    181.2907
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1723: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    181.9078: real time    183.4501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1634215E-04  (-0.1190490E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0015646 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -675.99725591
  -exchange      EXHF   =        33.14740302
  -V(xc)+E(xc)   XCENC  =       -83.59030240
  PAW double counting   =    101067.35289828  -100966.39020125
  entropy T*S    EENTRO =         0.00748523
  eigenvalues    EBANDS =       -34.80515114
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80691943 eV

  energy without entropy =      -13.81440466  energy(sigma->0) =      -13.80941450
  exchange ACFDT corr.  =         0.00039884  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7275
    SETDIJ:  cpu time      1.2444: real time      1.2496
    TRIAL :  cpu time    179.7973: real time    181.3361
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    180.6307: real time    182.0826
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    362.5698: real time    365.5727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8988689E-05  (-0.8718085E-05)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0015623 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.88682130
  -Hartree energ DENC   =      -675.99493721
  -exchange      EXHF   =        33.14756260
  -V(xc)+E(xc)   XCENC  =       -83.59027667
  PAW double counting   =    101074.14000719  -100973.17731354
  entropy T*S    EENTRO =         0.00749188
  eigenvalues    EBANDS =       -34.80757413
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80692842 eV

  energy without entropy =      -13.81442029  energy(sigma->0) =      -13.80942571
  exchange ACFDT corr.  =         0.00039914  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9839


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8199       2 -69.8343       3 -69.7660       4 -69.8884       5 -69.8529
 
 
 
 E-fermi :   3.1572     XC(G=0):  -5.1363     alpha+bet : -8.9779

 Fermi energy:         3.1572067708

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8088      1.00000
      2      -9.9624      1.00000
      3      -8.5759      1.00000
      4      -6.7427      1.00000
      5      -4.4104      1.00000
      6      -1.5959      1.00000
      7       1.4603      1.00000
      8       4.5468     -0.00000
      9       5.3939     -0.00000
     10       7.9121     -0.00000
     11       7.9371     -0.00000
     12      11.8817      0.00000
     13      12.1350      0.00000
     14      16.1325      0.00000
     15      16.1409      0.00000
     16      16.1484      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4378      1.00000
      2      -9.5902      1.00000
      3      -8.2022      1.00000
      4      -6.3651      1.00000
      5      -4.0257      1.00000
      6      -1.2196      1.00000
      7       1.8401      1.00000
      8       4.8710     -0.00000
      9       5.7037     -0.00000
     10       8.2069     -0.00000
     11       8.2301     -0.00000
     12      11.9007      0.00000
     13      12.1670      0.00000
     14      12.2610      0.00000
     15      12.9037      0.00000
     16      13.7555      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4378      1.00000
      2      -9.5902      1.00000
      3      -8.2022      1.00000
      4      -6.3651      1.00000
      5      -4.0257      1.00000
      6      -1.2196      1.00000
      7       1.8401      1.00000
      8       4.8710     -0.00000
      9       5.7037     -0.00000
     10       8.2069     -0.00000
     11       8.2301     -0.00000
     12      11.9007      0.00000
     13      12.1670      0.00000
     14      12.2610      0.00000
     15      12.9037      0.00000
     16      13.7761      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4378      1.00000
      2      -9.5902      1.00000
      3      -8.2022      1.00000
      4      -6.3651      1.00000
      5      -4.0257      1.00000
      6      -1.2196      1.00000
      7       1.8401      1.00000
      8       4.8710     -0.00000
      9       5.7037     -0.00000
     10       8.2069     -0.00000
     11       8.2301     -0.00000
     12      11.9007      0.00000
     13      12.1670      0.00000
     14      12.2610      0.00000
     15      12.9037      0.00000
     16      13.7404      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3242      1.00000
      2      -8.4729      1.00000
      3      -7.0805      1.00000
      4      -5.2321      1.00000
      5      -2.8749      1.00000
      6      -0.0962      1.00000
      7       2.9344      1.03299
      8       5.7285     -0.00000
      9       6.5850     -0.00000
     10       7.3588     -0.00000
     11       7.9488     -0.00000
     12       9.0633      0.00000
     13       9.2021      0.00000
     14       9.4054      0.00000
     15      10.7361      0.00000
     16      12.1613      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3242      1.00000
      2      -8.4729      1.00000
      3      -7.0805      1.00000
      4      -5.2321      1.00000
      5      -2.8749      1.00000
      6      -0.0962      1.00000
      7       2.9344      1.03299
      8       5.7285     -0.00000
      9       6.5850     -0.00000
     10       7.3588     -0.00000
     11       7.9488     -0.00000
     12       9.0633      0.00000
     13       9.2021      0.00000
     14       9.4054      0.00000
     15      10.7361      0.00000
     16      12.1566      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3242      1.00000
      2      -8.4729      1.00000
      3      -7.0805      1.00000
      4      -5.2321      1.00000
      5      -2.8749      1.00000
      6      -0.0962      1.00000
      7       2.9344      1.03299
      8       5.7285     -0.00000
      9       6.5850     -0.00000
     10       7.3588     -0.00000
     11       7.9488     -0.00000
     12       9.0633      0.00000
     13       9.2021      0.00000
     14       9.4054      0.00000
     15      10.7361      0.00000
     16      12.1565      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.6068      1.00000
      3      -5.2095      1.00000
      4      -3.3498      1.00000
      5      -0.9982      1.00000
      6       1.5953      1.00000
      7       2.6260      1.00061
      8       3.5528     -0.00844
      9       4.8089     -0.00000
     10       5.0332     -0.00000
     11       6.5381     -0.00000
     12       7.5837     -0.00000
     13       8.1961     -0.00000
     14       8.6471      0.00000
     15      10.4956      0.00000
     16      10.7861      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.6068      1.00000
      3      -5.2095      1.00000
      4      -3.3498      1.00000
      5      -0.9982      1.00000
      6       1.5953      1.00000
      7       2.6260      1.00061
      8       3.5528     -0.00844
      9       4.8089     -0.00000
     10       5.0332     -0.00000
     11       6.5381     -0.00000
     12       7.5837     -0.00000
     13       8.1961     -0.00000
     14       8.6471      0.00000
     15      10.4956      0.00000
     16      10.7853      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.6068      1.00000
      3      -5.2095      1.00000
      4      -3.3498      1.00000
      5      -0.9982      1.00000
      6       1.5953      1.00000
      7       2.6260      1.00061
      8       3.5528     -0.00844
      9       4.8089     -0.00000
     10       5.0332     -0.00000
     11       6.5381     -0.00000
     12       7.5837     -0.00000
     13       8.1961     -0.00000
     14       8.6471      0.00000
     15      10.4958      0.00000
     16      10.7888      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8520      1.00000
      2      -3.9882      1.00000
      3      -2.6063      1.00000
      4      -1.5063      1.00000
      5      -0.9385      1.00000
      6      -0.5489      1.00000
      7       0.8050      1.00000
      8       1.9458      1.00000
      9       2.8122      1.01783
     10       4.3958     -0.00000
     11       5.0339     -0.00000
     12       7.1599     -0.00000
     13       7.4659     -0.00000
     14       9.6192      0.00000
     15      10.0060      0.00000
     16      10.3317      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8520      1.00000
      2      -3.9882      1.00000
      3      -2.6063      1.00000
      4      -1.5063      1.00000
      5      -0.9385      1.00000
      6      -0.5489      1.00000
      7       0.8050      1.00000
      8       1.9458      1.00000
      9       2.8122      1.01783
     10       4.3958     -0.00000
     11       5.0339     -0.00000
     12       7.1599     -0.00000
     13       7.4659     -0.00000
     14       9.6192      0.00000
     15      10.0060      0.00000
     16      10.3315      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8520      1.00000
      2      -3.9882      1.00000
      3      -2.6063      1.00000
      4      -1.5063      1.00000
      5      -0.9385      1.00000
      6      -0.5489      1.00000
      7       0.8050      1.00000
      8       1.9458      1.00000
      9       2.8122      1.01783
     10       4.3958     -0.00000
     11       5.0339     -0.00000
     12       7.1599     -0.00000
     13       7.4659     -0.00000
     14       9.6192      0.00000
     15      10.0060      0.00000
     16      10.3333      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6955      1.00000
      2      -8.8455      1.00000
      3      -7.4545      1.00000
      4      -5.6097      1.00000
      5      -3.2578      1.00000
      6      -0.4688      1.00000
      7       2.5820      1.00019
      8       5.4938     -0.00000
      9       6.3153     -0.00000
     10       8.6725      0.00000
     11       8.7270      0.00000
     12       9.9522      0.00000
     13      10.0164      0.00000
     14      10.4422      0.00000
     15      10.5930      0.00000
     16      11.4354      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6955      1.00000
      2      -8.8455      1.00000
      3      -7.4545      1.00000
      4      -5.6097      1.00000
      5      -3.2578      1.00000
      6      -0.4688      1.00000
      7       2.5820      1.00019
      8       5.4938     -0.00000
      9       6.3153     -0.00000
     10       8.6725      0.00000
     11       8.7270      0.00000
     12       9.9522      0.00000
     13      10.0164      0.00000
     14      10.4422      0.00000
     15      10.5930      0.00000
     16      11.4354      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6955      1.00000
      2      -8.8455      1.00000
      3      -7.4545      1.00000
      4      -5.6097      1.00000
      5      -3.2578      1.00000
      6      -0.4688      1.00000
      7       2.5820      1.00019
      8       5.4938     -0.00000
      9       6.3153     -0.00000
     10       8.6725      0.00000
     11       8.7270      0.00000
     12       9.9522      0.00000
     13      10.0164      0.00000
     14      10.4422      0.00000
     15      10.5930      0.00000
     16      11.4395      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16      10.1331      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16       9.9696      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16       9.9661      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16       9.9775      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16       9.9714      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16       9.9692      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3988      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3975      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3985      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3992      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7573      0.00000
     16       9.3987      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7573      0.00000
     16       9.3993      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9975      1.00000
      2      -2.9724      1.00000
      3      -2.1361      1.00000
      4      -2.1187      1.00000
      5      -0.9897      1.00000
      6      -0.5999      1.00000
      7       0.9324      1.00000
      8       1.6651      1.00000
      9       3.5526     -0.00848
     10       3.6840     -0.00058
     11       5.7883     -0.00000
     12       6.2169     -0.00000
     13       6.8577     -0.00000
     14       7.6661     -0.00000
     15       8.7258      0.00000
     16       8.8940      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9975      1.00000
      2      -2.9724      1.00000
      3      -2.1361      1.00000
      4      -2.1187      1.00000
      5      -0.9897      1.00000
      6      -0.5999      1.00000
      7       0.9324      1.00000
      8       1.6651      1.00000
      9       3.5526     -0.00848
     10       3.6840     -0.00058
     11       5.7883     -0.00000
     12       6.2169     -0.00000
     13       6.8577     -0.00000
     14       7.6661     -0.00000
     15       8.7258      0.00000
     16       8.8940      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9975      1.00000
      2      -2.9724      1.00000
      3      -2.1361      1.00000
      4      -2.1187      1.00000
      5      -0.9897      1.00000
      6      -0.5999      1.00000
      7       0.9324      1.00000
      8       1.6651      1.00000
      9       3.5526     -0.00848
     10       3.6840     -0.00058
     11       5.7883     -0.00000
     12       6.2169     -0.00000
     13       6.8577     -0.00000
     14       7.6661     -0.00000
     15       8.7258      0.00000
     16       8.8939      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3472      1.00000
      2      -5.4838      1.00000
      3      -4.0872      1.00000
      4      -2.2263      1.00000
      5       0.0869      1.00000
      6       2.5444      1.00007
      7       3.5249     -0.01233
      8       3.8224     -0.00001
      9       4.5510     -0.00000
     10       4.6156     -0.00000
     11       5.5928     -0.00000
     12       5.9208     -0.00000
     13       6.3521     -0.00000
     14       7.3563     -0.00000
     15       8.0171     -0.00000
     16       8.7143      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3472      1.00000
      2      -5.4838      1.00000
      3      -4.0872      1.00000
      4      -2.2263      1.00000
      5       0.0869      1.00000
      6       2.5444      1.00007
      7       3.5249     -0.01233
      8       3.8224     -0.00001
      9       4.5510     -0.00000
     10       4.6156     -0.00000
     11       5.5928     -0.00000
     12       5.9208     -0.00000
     13       6.3521     -0.00000
     14       7.3563     -0.00000
     15       8.0170     -0.00000
     16       8.7150      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3472      1.00000
      2      -5.4838      1.00000
      3      -4.0872      1.00000
      4      -2.2263      1.00000
      5       0.0869      1.00000
      6       2.5444      1.00007
      7       3.5249     -0.01233
      8       3.8224     -0.00001
      9       4.5510     -0.00000
     10       4.6156     -0.00000
     11       5.5928     -0.00000
     12       5.9208     -0.00000
     13       6.3521     -0.00000
     14       7.3563     -0.00000
     15       8.0170     -0.00000
     16       8.7145      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98004
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2393     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98005
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2398     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98004
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2391     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98004
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2389     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98004
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2389     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98005
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2389     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8008      1.00000
      2      -0.7755      1.00000
      3      -0.7269      1.00000
      4       0.0606      1.00000
      5       0.0770      1.00000
      6       0.1080      1.00000
      7       1.1176      1.00000
      8       1.1434      1.00000
      9       1.8239      1.00000
     10       2.7133      1.00373
     11       4.1038     -0.00000
     12       4.1304     -0.00000
     13       5.9074     -0.00000
     14       5.9576     -0.00000
     15       5.9605     -0.00000
     16       8.0284     -0.00000
 Fermi energy:         3.1572067708

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8088      1.00000
      2      -9.9624      1.00000
      3      -8.5759      1.00000
      4      -6.7427      1.00000
      5      -4.4104      1.00000
      6      -1.5959      1.00000
      7       1.4603      1.00000
      8       4.5468     -0.00000
      9       5.3939     -0.00000
     10       7.9121     -0.00000
     11       7.9371     -0.00000
     12      11.8817      0.00000
     13      12.1350      0.00000
     14      16.1321      0.00000
     15      16.1443      0.00000
     16      16.1618      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4378      1.00000
      2      -9.5902      1.00000
      3      -8.2022      1.00000
      4      -6.3651      1.00000
      5      -4.0257      1.00000
      6      -1.2196      1.00000
      7       1.8401      1.00000
      8       4.8710     -0.00000
      9       5.7037     -0.00000
     10       8.2069     -0.00000
     11       8.2301     -0.00000
     12      11.9007      0.00000
     13      12.1670      0.00000
     14      12.2610      0.00000
     15      12.9037      0.00000
     16      13.7404      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4378      1.00000
      2      -9.5902      1.00000
      3      -8.2022      1.00000
      4      -6.3651      1.00000
      5      -4.0257      1.00000
      6      -1.2196      1.00000
      7       1.8401      1.00000
      8       4.8710     -0.00000
      9       5.7037     -0.00000
     10       8.2069     -0.00000
     11       8.2301     -0.00000
     12      11.9007      0.00000
     13      12.1670      0.00000
     14      12.2610      0.00000
     15      12.9037      0.00000
     16      13.7423      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4378      1.00000
      2      -9.5902      1.00000
      3      -8.2022      1.00000
      4      -6.3651      1.00000
      5      -4.0257      1.00000
      6      -1.2196      1.00000
      7       1.8401      1.00000
      8       4.8710     -0.00000
      9       5.7037     -0.00000
     10       8.2069     -0.00000
     11       8.2301     -0.00000
     12      11.9007      0.00000
     13      12.1670      0.00000
     14      12.2610      0.00000
     15      12.9037      0.00000
     16      13.7423      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3242      1.00000
      2      -8.4729      1.00000
      3      -7.0805      1.00000
      4      -5.2321      1.00000
      5      -2.8749      1.00000
      6      -0.0962      1.00000
      7       2.9344      1.03299
      8       5.7285     -0.00000
      9       6.5850     -0.00000
     10       7.3588     -0.00000
     11       7.9488     -0.00000
     12       9.0633      0.00000
     13       9.2021      0.00000
     14       9.4054      0.00000
     15      10.7361      0.00000
     16      12.1566      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3242      1.00000
      2      -8.4729      1.00000
      3      -7.0805      1.00000
      4      -5.2321      1.00000
      5      -2.8749      1.00000
      6      -0.0962      1.00000
      7       2.9344      1.03299
      8       5.7285     -0.00000
      9       6.5850     -0.00000
     10       7.3588     -0.00000
     11       7.9488     -0.00000
     12       9.0633      0.00000
     13       9.2021      0.00000
     14       9.4054      0.00000
     15      10.7361      0.00000
     16      12.1566      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3242      1.00000
      2      -8.4729      1.00000
      3      -7.0805      1.00000
      4      -5.2321      1.00000
      5      -2.8749      1.00000
      6      -0.0962      1.00000
      7       2.9344      1.03299
      8       5.7285     -0.00000
      9       6.5850     -0.00000
     10       7.3588     -0.00000
     11       7.9488     -0.00000
     12       9.0633      0.00000
     13       9.2021      0.00000
     14       9.4054      0.00000
     15      10.7361      0.00000
     16      12.1593      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.6068      1.00000
      3      -5.2095      1.00000
      4      -3.3498      1.00000
      5      -0.9982      1.00000
      6       1.5953      1.00000
      7       2.6260      1.00061
      8       3.5528     -0.00844
      9       4.8089     -0.00000
     10       5.0332     -0.00000
     11       6.5381     -0.00000
     12       7.5837     -0.00000
     13       8.1961     -0.00000
     14       8.6471      0.00000
     15      10.4958      0.00000
     16      10.7884      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.6068      1.00000
      3      -5.2095      1.00000
      4      -3.3498      1.00000
      5      -0.9982      1.00000
      6       1.5953      1.00000
      7       2.6260      1.00061
      8       3.5528     -0.00844
      9       4.8089     -0.00000
     10       5.0332     -0.00000
     11       6.5381     -0.00000
     12       7.5837     -0.00000
     13       8.1961     -0.00000
     14       8.6471      0.00000
     15      10.4956      0.00000
     16      10.7868      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.6068      1.00000
      3      -5.2095      1.00000
      4      -3.3498      1.00000
      5      -0.9982      1.00000
      6       1.5953      1.00000
      7       2.6260      1.00061
      8       3.5528     -0.00844
      9       4.8089     -0.00000
     10       5.0332     -0.00000
     11       6.5381     -0.00000
     12       7.5837     -0.00000
     13       8.1961     -0.00000
     14       8.6471      0.00000
     15      10.4956      0.00000
     16      10.7871      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8520      1.00000
      2      -3.9882      1.00000
      3      -2.6063      1.00000
      4      -1.5063      1.00000
      5      -0.9385      1.00000
      6      -0.5489      1.00000
      7       0.8050      1.00000
      8       1.9458      1.00000
      9       2.8122      1.01783
     10       4.3958     -0.00000
     11       5.0339     -0.00000
     12       7.1599     -0.00000
     13       7.4659     -0.00000
     14       9.6192      0.00000
     15      10.0062      0.00000
     16      10.3331      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8520      1.00000
      2      -3.9882      1.00000
      3      -2.6063      1.00000
      4      -1.5063      1.00000
      5      -0.9385      1.00000
      6      -0.5489      1.00000
      7       0.8050      1.00000
      8       1.9458      1.00000
      9       2.8122      1.01783
     10       4.3958     -0.00000
     11       5.0339     -0.00000
     12       7.1599     -0.00000
     13       7.4659     -0.00000
     14       9.6192      0.00000
     15      10.0060      0.00000
     16      10.3314      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8520      1.00000
      2      -3.9882      1.00000
      3      -2.6063      1.00000
      4      -1.5063      1.00000
      5      -0.9385      1.00000
      6      -0.5489      1.00000
      7       0.8050      1.00000
      8       1.9458      1.00000
      9       2.8122      1.01783
     10       4.3958     -0.00000
     11       5.0339     -0.00000
     12       7.1599     -0.00000
     13       7.4659     -0.00000
     14       9.6192      0.00000
     15      10.0061      0.00000
     16      10.3318      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6955      1.00000
      2      -8.8455      1.00000
      3      -7.4545      1.00000
      4      -5.6097      1.00000
      5      -3.2578      1.00000
      6      -0.4688      1.00000
      7       2.5820      1.00019
      8       5.4938     -0.00000
      9       6.3153     -0.00000
     10       8.6725      0.00000
     11       8.7270      0.00000
     12       9.9522      0.00000
     13      10.0164      0.00000
     14      10.4422      0.00000
     15      10.5930      0.00000
     16      11.4358      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6955      1.00000
      2      -8.8455      1.00000
      3      -7.4545      1.00000
      4      -5.6097      1.00000
      5      -3.2578      1.00000
      6      -0.4688      1.00000
      7       2.5820      1.00019
      8       5.4938     -0.00000
      9       6.3153     -0.00000
     10       8.6725      0.00000
     11       8.7270      0.00000
     12       9.9522      0.00000
     13      10.0164      0.00000
     14      10.4422      0.00000
     15      10.5930      0.00000
     16      11.4355      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6955      1.00000
      2      -8.8455      1.00000
      3      -7.4545      1.00000
      4      -5.6097      1.00000
      5      -3.2578      1.00000
      6      -0.4688      1.00000
      7       2.5820      1.00019
      8       5.4938     -0.00000
      9       6.3153     -0.00000
     10       8.6725      0.00000
     11       8.7270      0.00000
     12       9.9522      0.00000
     13      10.0164      0.00000
     14      10.4422      0.00000
     15      10.5930      0.00000
     16      11.4354      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16      10.1351      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16       9.9871      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16      10.0082      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16       9.9715      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16      10.1276      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2093      1.00000
      2      -7.3538      1.00000
      3      -5.9580      1.00000
      4      -4.1003      1.00000
      5      -1.7375      1.00000
      6       0.9992      1.00000
      7       3.8560     -0.00000
      8       5.1530     -0.00000
      9       6.0082     -0.00000
     10       6.8417     -0.00000
     11       7.2203     -0.00000
     12       7.5993     -0.00000
     13       8.2746     -0.00000
     14       8.6334      0.00000
     15       9.0651      0.00000
     16      10.0956      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3972      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7573      0.00000
     16       9.4005      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3976      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3975      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3986      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9734      1.00000
      2      -5.1099      1.00000
      3      -3.7147      1.00000
      4      -1.8646      1.00000
      5       0.2750      1.00000
      6       0.7746      1.00000
      7       1.7444      1.00000
      8       3.0396      0.91240
      9       3.4872     -0.02036
     10       4.8404     -0.00000
     11       6.0487     -0.00000
     12       6.8089     -0.00000
     13       7.2987     -0.00000
     14       8.1604     -0.00000
     15       8.7574      0.00000
     16       9.3981      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9975      1.00000
      2      -2.9724      1.00000
      3      -2.1361      1.00000
      4      -2.1187      1.00000
      5      -0.9897      1.00000
      6      -0.5999      1.00000
      7       0.9324      1.00000
      8       1.6651      1.00000
      9       3.5526     -0.00848
     10       3.6840     -0.00058
     11       5.7883     -0.00000
     12       6.2169     -0.00000
     13       6.8577     -0.00000
     14       7.6661     -0.00000
     15       8.7258      0.00000
     16       8.8940      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9975      1.00000
      2      -2.9724      1.00000
      3      -2.1361      1.00000
      4      -2.1187      1.00000
      5      -0.9897      1.00000
      6      -0.5999      1.00000
      7       0.9324      1.00000
      8       1.6651      1.00000
      9       3.5526     -0.00848
     10       3.6840     -0.00058
     11       5.7883     -0.00000
     12       6.2169     -0.00000
     13       6.8577     -0.00000
     14       7.6661     -0.00000
     15       8.7258      0.00000
     16       8.8940      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9975      1.00000
      2      -2.9724      1.00000
      3      -2.1361      1.00000
      4      -2.1187      1.00000
      5      -0.9897      1.00000
      6      -0.5999      1.00000
      7       0.9324      1.00000
      8       1.6651      1.00000
      9       3.5526     -0.00848
     10       3.6840     -0.00058
     11       5.7883     -0.00000
     12       6.2169     -0.00000
     13       6.8577     -0.00000
     14       7.6661     -0.00000
     15       8.7258      0.00000
     16       8.8940      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3472      1.00000
      2      -5.4838      1.00000
      3      -4.0872      1.00000
      4      -2.2263      1.00000
      5       0.0869      1.00000
      6       2.5444      1.00007
      7       3.5249     -0.01233
      8       3.8224     -0.00001
      9       4.5510     -0.00000
     10       4.6156     -0.00000
     11       5.5928     -0.00000
     12       5.9208     -0.00000
     13       6.3521     -0.00000
     14       7.3563     -0.00000
     15       8.0171     -0.00000
     16       8.7143      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3472      1.00000
      2      -5.4838      1.00000
      3      -4.0872      1.00000
      4      -2.2263      1.00000
      5       0.0869      1.00000
      6       2.5444      1.00007
      7       3.5249     -0.01233
      8       3.8224     -0.00001
      9       4.5510     -0.00000
     10       4.6156     -0.00000
     11       5.5928     -0.00000
     12       5.9208     -0.00000
     13       6.3521     -0.00000
     14       7.3563     -0.00000
     15       8.0171     -0.00000
     16       8.7144      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3472      1.00000
      2      -5.4838      1.00000
      3      -4.0872      1.00000
      4      -2.2263      1.00000
      5       0.0869      1.00000
      6       2.5444      1.00007
      7       3.5249     -0.01233
      8       3.8224     -0.00001
      9       4.5510     -0.00000
     10       4.6156     -0.00000
     11       5.5928     -0.00000
     12       5.9208     -0.00000
     13       6.3521     -0.00000
     14       7.3563     -0.00000
     15       8.0170     -0.00000
     16       8.7143      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98004
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2406     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98005
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2389     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98004
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2388     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98004
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2388     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98005
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2391     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7326      1.00000
      2      -2.8643      1.00000
      3      -1.4954      1.00000
      4      -0.4027      1.00000
      5       0.1538      1.00000
      6       0.5402      1.00000
      7       1.8679      1.00000
      8       2.5999      1.00032
      9       3.0029      0.98005
     10       3.5486     -0.00894
     11       4.1879     -0.00000
     12       5.3253     -0.00000
     13       5.5914     -0.00000
     14       6.3689     -0.00000
     15       7.0982     -0.00000
     16       8.2390     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8008      1.00000
      2      -0.7755      1.00000
      3      -0.7269      1.00000
      4       0.0606      1.00000
      5       0.0770      1.00000
      6       0.1080      1.00000
      7       1.1176      1.00000
      8       1.1434      1.00000
      9       1.8239      1.00000
     10       2.7133      1.00373
     11       4.1038     -0.00000
     12       4.1304     -0.00000
     13       5.9074     -0.00000
     14       5.9576     -0.00000
     15       5.9605     -0.00000
     16       8.0171     -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
  8.064  13.765   0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.491   0.000  -0.003  -0.000  -0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.491   0.000  -0.003  -0.000  -0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.126 -62.023  -0.000  -0.066  -0.000   0.000  -0.025   0.000
-62.023  33.127   0.000   0.026   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.066   0.026  -0.000   1.720  -0.000   0.000  -0.264   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
 -0.025   0.015   0.000  -0.264   0.000  -0.000   0.041   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      0.0018: real time      0.0018
    FORHF :  cpu time    125.6254: real time    126.5051
    FORNL :  cpu time      0.4276: real time      0.4326
    FORCOR:  cpu time      1.9617: real time      1.9727
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.469E-05 0.321E-05 0.180E+03   0.435E-13 0.275E-13 -.179E+03   -.526E-05 -.525E-05 -.130E+01
   0.900E-06 0.511E-05 0.889E+02   -.387E-14 0.171E-14 -.889E+02   -.103E-05 -.214E-05 0.192E+00
   0.449E-05 0.786E-05 -.156E+01   -.126E-12 -.748E-13 0.140E+01   -.437E-05 -.898E-05 0.162E+00
   -.120E-05 0.141E-04 -.903E+02   0.118E-12 0.691E-13 0.903E+02   0.971E-06 -.138E-04 0.253E-01
   -.295E-05 -.122E-04 -.177E+03   -.408E-13 -.203E-13 0.177E+03   0.365E-05 0.130E-04 0.934E+00
 -----------------------------------------------------------------------------------------------
   0.677E-05 0.193E-04 -.155E-01   -.971E-14 0.313E-14 0.000E+00   -.605E-05 -.172E-04 0.153E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000002     -0.137438
      0.00000      0.00000      2.33311        -0.000000      0.000003      0.145950
      1.42873      0.82488      4.68289        -0.000000     -0.000001     -0.002744
      2.85746      1.64976      7.05762         0.000000      0.000001     -0.002740
      0.00000      0.00000      9.46316         0.000000      0.000000     -0.003028
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000177


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80692842 eV

  energy  without entropy=      -13.81442029  energy(sigma->0) =      -13.80942571
 
 d Force =-0.8945606E-05[-0.327E-04, 0.148E-04]  d Energy =-0.1563322E-04 0.669E-05
 d Force = 0.1301178E+01[ 0.130E+01, 0.130E+01]  d Ewald  = 0.1301178E+01-0.801E-08


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


    POTLOK:  cpu time      1.9684: real time      1.9799


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.117E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.1243
 eigenvalue spectrum of G is 10.1243


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1772.4125: real time   1787.6690
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    60863. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1784. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       7663. kBytes
   wavefun   :      10641. kBytes
   fock_wrk  :       3099. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    56159.406
                            User time (sec):    53211.008
                          System time (sec):     2948.399
                         Elapsed time (sec):    56644.594
  
                   Maximum memory used (kb):      278032.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       455693
                          Major page faults:          139
                 Voluntary context switches:         4667
