 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:27:38
 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      0.2997: real time      0.3020
 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      1.2681: real time      1.2787
    SETDIJ:  cpu time      1.2527: real time      1.2590
    TRIAL :  cpu time    185.8387: real time    187.6006
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1511: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time    188.5145: real time    190.3477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280857E+02  (-0.1551419E+00)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.2083783 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.54992681
  -exchange      EXHF   =        33.26204126
  -V(xc)+E(xc)   XCENC  =       -83.63773279
  PAW double counting   =       430.05579850     -329.11991727
  entropy T*S    EENTRO =         0.01262434
  eigenvalues    EBANDS =       -34.02950657
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.80857108 eV

  energy without entropy =      -12.82119542  energy(sigma->0) =      -12.81277920
  exchange ACFDT corr.  =         0.00239082  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2469: real time      1.2527
    TRIAL :  cpu time    179.1576: real time    180.7996
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1491: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    181.2815: real time    182.9376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432855E+00  (-0.1930450E+00)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.1806448 magnetization      -0.0000158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.93370900
  -exchange      EXHF   =        33.26717380
  -V(xc)+E(xc)   XCENC  =       -83.61245582
  PAW double counting   =       634.94596615     -533.99122707
  entropy T*S    EENTRO =         0.01364863
  eigenvalues    EBANDS =       -34.83905816
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.95185663 eV

  energy without entropy =      -12.96550526  energy(sigma->0) =      -12.95640617
  exchange ACFDT corr.  =         0.00255032  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7287
    SETDIJ:  cpu time      1.2425: real time      1.2483
    TRIAL :  cpu time    179.9579: real time    181.6112
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1495: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time    182.0755: real time    183.7422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734200E+00  (-0.1738555E+00)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.1520151 magnetization      -0.0000203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.63917938
  -exchange      EXHF   =        33.27845283
  -V(xc)+E(xc)   XCENC  =       -83.57821701
  PAW double counting   =      1237.36551948    -1136.38730184
  entropy T*S    EENTRO =         0.01461957
  eigenvalues    EBANDS =       -35.37702854
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.12527667 eV

  energy without entropy =      -13.13989624  energy(sigma->0) =      -13.13014986
  exchange ACFDT corr.  =         0.00318237  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7285
    SETDIJ:  cpu time      1.2437: real time      1.2495
    TRIAL :  cpu time    178.6160: real time    180.2518
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1494: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    180.7338: real time    182.3832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554780E+00  (-0.1442642E+00)
 number of electron      15.0000000 magnetization      -0.0000051
 augmentation part       -0.1259159 magnetization      -0.0000244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.68686587
  -exchange      EXHF   =        33.29315076
  -V(xc)+E(xc)   XCENC  =       -83.54720413
  PAW double counting   =      2630.96476122    -2529.96763118
  entropy T*S    EENTRO =         0.01535348
  eigenvalues    EBANDS =       -35.55041420
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.28075467 eV

  energy without entropy =      -13.29610815  energy(sigma->0) =      -13.28587250
  exchange ACFDT corr.  =         0.00372648  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7286
    SETDIJ:  cpu time      1.2295: real time      1.2352
    TRIAL :  cpu time    178.5763: real time    180.2236
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1498: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time    180.6802: real time    182.3409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1304607E+00  (-0.1197123E+00)
 number of electron      15.0000000 magnetization      -0.0000105
 augmentation part       -0.1032950 magnetization      -0.0000268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.78983947
  -exchange      EXHF   =        33.30650486
  -V(xc)+E(xc)   XCENC  =       -83.52664299
  PAW double counting   =      5276.63635206    -5175.62942880
  entropy T*S    EENTRO =         0.01572111
  eigenvalues    EBANDS =       -35.62234372
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.41121541 eV

  energy without entropy =      -13.42693652  energy(sigma->0) =      -13.41645578
  exchange ACFDT corr.  =         0.00415063  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7286
    SETDIJ:  cpu time      1.2279: real time      1.2336
    TRIAL :  cpu time    178.4635: real time    180.1093
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1496: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time    180.5658: real time    182.2251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089465E+00  (-0.9771835E-01)
 number of electron      15.0000000 magnetization      -0.0000162
 augmentation part       -0.0837410 magnetization      -0.0000256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.88372585
  -exchange      EXHF   =        33.31501409
  -V(xc)+E(xc)   XCENC  =       -83.51801298
  PAW double counting   =      9561.42417708    -9460.41707313
  entropy T*S    EENTRO =         0.01568825
  eigenvalues    EBANDS =       -35.65509136
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.52016188 eV

  energy without entropy =      -13.53585012  energy(sigma->0) =      -13.52539129
  exchange ACFDT corr.  =         0.00434142  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7285
    SETDIJ:  cpu time      1.2384: real time      1.2444
    TRIAL :  cpu time    178.5836: real time    180.1970
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1497: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time    180.6965: real time    182.3236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8835373E-01  (-0.7576938E-01)
 number of electron      15.0000000 magnetization      -0.0000219
 augmentation part       -0.0664467 magnetization      -0.0000209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.99276380
  -exchange      EXHF   =        33.31772836
  -V(xc)+E(xc)   XCENC  =       -83.51840105
  PAW double counting   =     15754.03776287   -15653.03752918
  entropy T*S    EENTRO =         0.01532566
  eigenvalues    EBANDS =       -35.62983021
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60851561 eV

  energy without entropy =      -13.62384127  energy(sigma->0) =      -13.61362416
  exchange ACFDT corr.  =         0.00430819  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7294
    SETDIJ:  cpu time      1.2363: real time      1.2421
    TRIAL :  cpu time    177.9185: real time    179.5259
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1505: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time    180.0306: real time    181.6518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6759738E-01  (-0.5522579E-01)
 number of electron      15.0000000 magnetization      -0.0000273
 augmentation part       -0.0508582 magnetization      -0.0000152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.06716306
  -exchange      EXHF   =        33.31599762
  -V(xc)+E(xc)   XCENC  =       -83.52309510
  PAW double counting   =     24028.16310435   -23927.17276085
  entropy T*S    EENTRO =         0.01475849
  eigenvalues    EBANDS =       -35.60635077
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.67611299 eV

  energy without entropy =      -13.69087148  energy(sigma->0) =      -13.68103249
  exchange ACFDT corr.  =         0.00410637  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7291
    SETDIJ:  cpu time      1.2312: real time      1.2371
    TRIAL :  cpu time    178.7358: real time    180.3894
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1501: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time    180.8423: real time    182.5096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4857213E-01  (-0.3782731E-01)
 number of electron      15.0000000 magnetization      -0.0000319
 augmentation part       -0.0369817 magnetization      -0.0000106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.07413747
  -exchange      EXHF   =        33.31244617
  -V(xc)+E(xc)   XCENC  =       -83.52786504
  PAW double counting   =     34414.89294686   -34313.91183453
  entropy T*S    EENTRO =         0.01411600
  eigenvalues    EBANDS =       -35.62982876
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.72468512 eV

  energy without entropy =      -13.73880113  energy(sigma->0) =      -13.72939046
  exchange ACFDT corr.  =         0.00381019  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7295
    SETDIJ:  cpu time      1.2321: real time      1.2378
    TRIAL :  cpu time    179.1883: real time    180.8338
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1497: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time    181.2959: real time    182.9548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3273331E-01  (-0.2391940E-01)
 number of electron      15.0000000 magnetization      -0.0000356
 augmentation part       -0.0252728 magnetization      -0.0000083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.06122121
  -exchange      EXHF   =        33.30945085
  -V(xc)+E(xc)   XCENC  =       -83.53052119
  PAW double counting   =     46576.73563809   -46475.76152971
  entropy T*S    EENTRO =         0.01349654
  eigenvalues    EBANDS =       -35.66218042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75741844 eV

  energy without entropy =      -13.77091498  energy(sigma->0) =      -13.76191728
  exchange ACFDT corr.  =         0.00349136  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7290
    SETDIJ:  cpu time      1.2332: real time      1.2388
    TRIAL :  cpu time    178.8660: real time    180.5216
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1511: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time    180.9759: real time    182.6448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027069E-01  (-0.1366960E-01)
 number of electron      15.0000000 magnetization      -0.0000382
 augmentation part       -0.0161171 magnetization      -0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.07546505
  -exchange      EXHF   =        33.30791125
  -V(xc)+E(xc)   XCENC  =       -83.53117707
  PAW double counting   =     59557.99291362   -59457.02352470
  entropy T*S    EENTRO =         0.01295226
  eigenvalues    EBANDS =       -35.66067288
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77768913 eV

  energy without entropy =      -13.79064138  energy(sigma->0) =      -13.78200655
  exchange ACFDT corr.  =         0.00319586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7296
    SETDIJ:  cpu time      1.2327: real time      1.2385
    TRIAL :  cpu time    178.8896: real time    180.5312
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1517: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time    180.9999: real time    182.6550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128877E-01  (-0.6980688E-02)
 number of electron      15.0000000 magnetization      -0.0000396
 augmentation part       -0.0095073 magnetization      -0.0000086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.10506533
  -exchange      EXHF   =        33.30734603
  -V(xc)+E(xc)   XCENC  =       -83.53116456
  PAW double counting   =     72004.87435919   -71903.90838629
  entropy T*S    EENTRO =         0.01249919
  eigenvalues    EBANDS =       -35.63784835
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78897790 eV

  energy without entropy =      -13.80147709  energy(sigma->0) =      -13.79314430
  exchange ACFDT corr.  =         0.00294487  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7289
    SETDIJ:  cpu time      1.2308: real time      1.2367
    TRIAL :  cpu time    179.3868: real time    181.0441
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1505: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time    181.4934: real time    183.1643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5587780E-02  (-0.3153944E-02)
 number of electron      15.0000000 magnetization      -0.0000400
 augmentation part       -0.0050852 magnetization      -0.0000097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12227225
  -exchange      EXHF   =        33.30698694
  -V(xc)+E(xc)   XCENC  =       -83.53154942
  PAW double counting   =     82699.33545896   -82598.37260001
  entropy T*S    EENTRO =         0.01213583
  eigenvalues    EBANDS =       -35.62191824
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79456568 eV

  energy without entropy =      -13.80670151  energy(sigma->0) =      -13.79861096
  exchange ACFDT corr.  =         0.00274208  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7293
    SETDIJ:  cpu time      1.2334: real time      1.2391
    TRIAL :  cpu time    179.3374: real time    180.9896
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1518: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time    181.4485: real time    183.1142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425846E-02  (-0.1247651E-02)
 number of electron      15.0000000 magnetization      -0.0000395
 augmentation part       -0.0023333 magnetization      -0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12396244
  -exchange      EXHF   =        33.30653296
  -V(xc)+E(xc)   XCENC  =       -83.53247506
  PAW double counting   =     90946.59910878   -90845.63889327
  entropy T*S    EENTRO =         0.01185359
  eigenvalues    EBANDS =       -35.61826748
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79699153 eV

  energy without entropy =      -13.80884512  energy(sigma->0) =      -13.80094272
  exchange ACFDT corr.  =         0.00258394  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7289
    SETDIJ:  cpu time      1.2329: real time      1.2385
    TRIAL :  cpu time    179.0165: real time    180.6615
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1508: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time    181.1255: real time    182.7839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9105158E-03  (-0.4467214E-03)
 number of electron      15.0000000 magnetization      -0.0000381
 augmentation part       -0.0007700 magnetization      -0.0000119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12148938
  -exchange      EXHF   =        33.30612213
  -V(xc)+E(xc)   XCENC  =       -83.53349424
  PAW double counting   =     96646.70430353   -96545.74638362
  entropy T*S    EENTRO =         0.01164043
  eigenvalues    EBANDS =       -35.61764320
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79790204 eV

  energy without entropy =      -13.80954247  energy(sigma->0) =      -13.80178218
  exchange ACFDT corr.  =         0.00246450  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7290
    SETDIJ:  cpu time      1.2288: real time      1.2345
    TRIAL :  cpu time    178.6133: real time    180.2693
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1510: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time    180.7185: real time    182.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3156208E-03  (-0.1835154E-03)
 number of electron      15.0000000 magnetization      -0.0000361
 augmentation part        0.0000001 magnetization      -0.0000126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12137317
  -exchange      EXHF   =        33.30595147
  -V(xc)+E(xc)   XCENC  =       -83.53420049
  PAW double counting   =    100107.61527926  -100006.65877249
  entropy T*S    EENTRO =         0.01148326
  eigenvalues    EBANDS =       -35.61557183
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79821766 eV

  energy without entropy =      -13.80970092  energy(sigma->0) =      -13.80204542
  exchange ACFDT corr.  =         0.00237744  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7286
    SETDIJ:  cpu time      1.2428: real time      1.2489
    TRIAL :  cpu time    178.7206: real time    180.3668
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1506: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    180.8389: real time    182.4995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386311E-03  (-0.1150514E-03)
 number of electron      15.0000000 magnetization      -0.0000336
 augmentation part        0.0002774 magnetization      -0.0000132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12304462
  -exchange      EXHF   =        33.30602548
  -V(xc)+E(xc)   XCENC  =       -83.53454449
  PAW double counting   =    101886.70983458  -101785.75413988
  entropy T*S    EENTRO =         0.01136987
  eigenvalues    EBANDS =       -35.61279979
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79835629 eV

  energy without entropy =      -13.80972617  energy(sigma->0) =      -13.80214625
  exchange ACFDT corr.  =         0.00231537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7286
    SETDIJ:  cpu time      1.2303: real time      1.2362
    TRIAL :  cpu time    178.7031: real time    180.3478
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1506: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    180.8091: real time    182.4676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9985226E-04  (-0.9449524E-04)
 number of electron      15.0000000 magnetization      -0.0000310
 augmentation part        0.0002825 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12411159
  -exchange      EXHF   =        33.30623180
  -V(xc)+E(xc)   XCENC  =       -83.53468252
  PAW double counting   =    102573.94492682  -102472.98952293
  entropy T*S    EENTRO =         0.01129000
  eigenvalues    EBANDS =       -35.61149675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79845615 eV

  energy without entropy =      -13.80974615  energy(sigma->0) =      -13.80221948
  exchange ACFDT corr.  =         0.00227258  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7285
    SETDIJ:  cpu time      1.2310: real time      1.2371
    TRIAL :  cpu time    179.0599: real time    180.7190
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1509: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time    181.1672: real time    182.8398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8775330E-04  (-0.7925694E-04)
 number of electron      15.0000000 magnetization      -0.0000284
 augmentation part        0.0001592 magnetization      -0.0000139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12386387
  -exchange      EXHF   =        33.30647084
  -V(xc)+E(xc)   XCENC  =       -83.53475125
  PAW double counting   =    102654.06741194  -102553.11210393
  entropy T*S    EENTRO =         0.01123556
  eigenvalues    EBANDS =       -35.61182678
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79854390 eV

  energy without entropy =      -13.80977946  energy(sigma->0) =      -13.80228909
  exchange ACFDT corr.  =         0.00224422  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7295
    SETDIJ:  cpu time      1.2379: real time      1.2437
    TRIAL :  cpu time    178.1464: real time    179.7867
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1505: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time    180.2611: real time    181.9151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7529577E-04  (-0.6386747E-04)
 number of electron      15.0000000 magnetization      -0.0000259
 augmentation part       -0.0000077 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12323461
  -exchange      EXHF   =        33.30669873
  -V(xc)+E(xc)   XCENC  =       -83.53480762
  PAW double counting   =    102447.95615753  -102347.00086603
  entropy T*S    EENTRO =         0.01120011
  eigenvalues    EBANDS =       -35.61263191
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79861920 eV

  energy without entropy =      -13.80981931  energy(sigma->0) =      -13.80235257
  exchange ACFDT corr.  =         0.00222653  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7286
    SETDIJ:  cpu time      1.2307: real time      1.2365
    TRIAL :  cpu time    178.0044: real time    179.6583
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1516: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time    180.1118: real time    181.7793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6133977E-04  (-0.4989542E-04)
 number of electron      15.0000000 magnetization      -0.0000236
 augmentation part       -0.0001724 magnetization      -0.0000130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12297037
  -exchange      EXHF   =        33.30690783
  -V(xc)+E(xc)   XCENC  =       -83.53485906
  PAW double counting   =    102140.87950144  -102039.92426092
  entropy T*S    EENTRO =         0.01117854
  eigenvalues    EBANDS =       -35.61302872
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79868053 eV

  energy without entropy =      -13.80985908  energy(sigma->0) =      -13.80240672
  exchange ACFDT corr.  =         0.00221669  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7284
    SETDIJ:  cpu time      1.2308: real time      1.2365
    TRIAL :  cpu time    179.2442: real time    180.8955
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1499: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time    181.3496: real time    183.0144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4827541E-04  (-0.3854141E-04)
 number of electron      15.0000000 magnetization      -0.0000214
 augmentation part       -0.0003132 magnetization      -0.0000121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12301881
  -exchange      EXHF   =        33.30710083
  -V(xc)+E(xc)   XCENC  =       -83.53490040
  PAW double counting   =    101832.18949486  -101731.23421496
  entropy T*S    EENTRO =         0.01116687
  eigenvalues    EBANDS =       -35.61319803
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79872881 eV

  energy without entropy =      -13.80989568  energy(sigma->0) =      -13.80245110
  exchange ACFDT corr.  =         0.00221238  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7292
    SETDIJ:  cpu time      1.2381: real time      1.2439
    TRIAL :  cpu time    179.1975: real time    180.8539
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1490: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time    181.3100: real time    182.9802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3767060E-04  (-0.3006759E-04)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0004240 magnetization      -0.0000112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12303275
  -exchange      EXHF   =        33.30728048
  -V(xc)+E(xc)   XCENC  =       -83.53492935
  PAW double counting   =    101568.67124358  -101467.71595278
  entropy T*S    EENTRO =         0.01116212
  eigenvalues    EBANDS =       -35.61337168
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79876648 eV

  energy without entropy =      -13.80992860  energy(sigma->0) =      -13.80248719
  exchange ACFDT corr.  =         0.00221188  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7285
    SETDIJ:  cpu time      1.2330: real time      1.2388
    TRIAL :  cpu time    178.1923: real time    179.8332
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1497: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time    180.3003: real time    181.9549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2962472E-04  (-0.2392857E-04)
 number of electron      15.0000000 magnetization      -0.0000177
 augmentation part       -0.0005066 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12296802
  -exchange      EXHF   =        33.30744737
  -V(xc)+E(xc)   XCENC  =       -83.53494993
  PAW double counting   =    101364.87826425  -101263.92296904
  entropy T*S    EENTRO =         0.01116209
  eigenvalues    EBANDS =       -35.61361201
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79879611 eV

  energy without entropy =      -13.80995820  energy(sigma->0) =      -13.80251680
  exchange ACFDT corr.  =         0.00221391  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7286
    SETDIJ:  cpu time      1.2308: real time      1.2364
    TRIAL :  cpu time    178.3447: real time    179.9990
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1495: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time    180.4498: real time    182.1176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2373106E-04  (-0.1947044E-04)
 number of electron      15.0000000 magnetization      -0.0000162
 augmentation part       -0.0005655 magnetization      -0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12294416
  -exchange      EXHF   =        33.30760068
  -V(xc)+E(xc)   XCENC  =       -83.53496791
  PAW double counting   =    101218.57064239  -101117.61533634
  entropy T*S    EENTRO =         0.01116516
  eigenvalues    EBANDS =       -35.61380575
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79881984 eV

  energy without entropy =      -13.80998500  energy(sigma->0) =      -13.80254156
  exchange ACFDT corr.  =         0.00221756  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7285
    SETDIJ:  cpu time      1.2291: real time      1.2347
    TRIAL :  cpu time    178.5636: real time    180.2165
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1496: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time    180.6670: real time    182.3338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936314E-04  (-0.1612015E-04)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0006062 magnetization      -0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12298701
  -exchange      EXHF   =        33.30773971
  -V(xc)+E(xc)   XCENC  =       -83.53498692
  PAW double counting   =    101120.37652803  -101019.42121439
  entropy T*S    EENTRO =         0.01117011
  eigenvalues    EBANDS =       -35.61391293
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79883920 eV

  energy without entropy =      -13.81000931  energy(sigma->0) =      -13.80256257
  exchange ACFDT corr.  =         0.00222214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7287
    SETDIJ:  cpu time      1.2255: real time      1.2316
    TRIAL :  cpu time    178.7303: real time    180.3812
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1495: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time    180.8306: real time    182.4952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1602675E-04  (-0.1346938E-04)
 number of electron      15.0000000 magnetization      -0.0000135
 augmentation part       -0.0006337 magnetization      -0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12305605
  -exchange      EXHF   =        33.30786495
  -V(xc)+E(xc)   XCENC  =       -83.53500776
  PAW double counting   =    101058.43025378  -100957.47496864
  entropy T*S    EENTRO =         0.01117609
  eigenvalues    EBANDS =       -35.61394078
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79885523 eV

  energy without entropy =      -13.81003131  energy(sigma->0) =      -13.80258059
  exchange ACFDT corr.  =         0.00222718  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7291
    SETDIJ:  cpu time      1.2364: real time      1.2421
    TRIAL :  cpu time    178.3895: real time    180.0559
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1496: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time    180.5008: real time    182.1808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335710E-04  (-0.1128766E-04)
 number of electron      15.0000000 magnetization      -0.0000123
 augmentation part       -0.0006518 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12308379
  -exchange      EXHF   =        33.30797802
  -V(xc)+E(xc)   XCENC  =       -83.53502925
  PAW double counting   =    101022.00989095  -100921.05464321
  entropy T*S    EENTRO =         0.01118250
  eigenvalues    EBANDS =       -35.61398655
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79886858 eV

  energy without entropy =      -13.81005108  energy(sigma->0) =      -13.80259608
  exchange ACFDT corr.  =         0.00223233  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7287
    SETDIJ:  cpu time      1.2323: real time      1.2380
    TRIAL :  cpu time    178.1671: real time    179.8312
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1498: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time    180.2742: real time    181.9520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115548E-04  (-0.9452310E-05)
 number of electron      15.0000000 magnetization      -0.0000113
 augmentation part       -0.0006637 magnetization      -0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12306888
  -exchange      EXHF   =        33.30808059
  -V(xc)+E(xc)   XCENC  =       -83.53505022
  PAW double counting   =    101002.56786407  -100901.61263701
  entropy T*S    EENTRO =         0.01118895
  eigenvalues    EBANDS =       -35.61407994
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79887974 eV

  energy without entropy =      -13.81006869  energy(sigma->0) =      -13.80260939
  exchange ACFDT corr.  =         0.00223738  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7288
    SETDIJ:  cpu time      1.2300: real time      1.2356
    TRIAL :  cpu time    178.2737: real time    179.9246
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    178.5262: real time    180.1903
    CHARGE:  cpu time      0.1491: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time    358.9042: real time    362.2331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9309020E-05  (-0.7891760E-05)
 number of electron      15.0000000 magnetization      -0.0000103
 augmentation part       -0.0006714 magnetization      -0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12306995
  -exchange      EXHF   =        33.30825992
  -V(xc)+E(xc)   XCENC  =       -83.53506993
  PAW double counting   =    100993.82234238  -100892.86713490
  entropy T*S    EENTRO =         0.01119520
  eigenvalues    EBANDS =       -35.61414903
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79888905 eV

  energy without entropy =      -13.81008425  energy(sigma->0) =      -13.80262078
  exchange ACFDT corr.  =         0.00224218  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.0276


 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:         3.1414190124

 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      11.8482      0.00000
     13      12.1599      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      0.83931
      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       9.9768      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       7.2473     -0.00000
     13       7.5528      0.00000
     14       9.9144      0.00000
     15      10.1019      0.00000
     16      10.1186      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      10.0350      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       9.9259      0.00000
     13      10.0088      0.00000
     14      10.2459      0.00000
     15      10.4864      0.00000
     16      11.6588      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       9.9273      0.00000
     13      10.0244      0.00000
     14      10.2365      0.00000
     15      10.5470      0.00000
     16      11.7629      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       9.9161      0.00000
     13      10.1243      0.00000
     14      10.1910      0.00000
     15      10.4332      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       7.7703     -0.00000
     13       8.0817      0.00000
     14       8.6564      0.00000
     15       9.1222      0.00000
     16      10.0183      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       7.7999     -0.00000
     13       8.1183      0.00000
     14       8.6874      0.00000
     15       9.7659      0.00000
     16       9.9592      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       7.8069     -0.00000
     13       8.0436      0.00000
     14       8.6603      0.00000
     15       9.4929      0.00000
     16       9.8848      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       7.7858     -0.00000
     13       8.1150      0.00000
     14       8.6066      0.00000
     15       9.3099      0.00000
     16      10.1661      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       7.1738     -0.00000
     12       7.7974     -0.00000
     13       8.0542      0.00000
     14       8.8975      0.00000
     15       9.5571      0.00000
     16       9.6269      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       7.8336     -0.00000
     13       8.0724      0.00000
     14       8.9983      0.00000
     15       9.2125      0.00000
     16      10.1045      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      0.98382
      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       8.2104      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       8.7524      0.00000
     15       8.8788      0.00000
     16       9.1857      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       8.9035      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       8.4872      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       3.7596     -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       8.9621      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       6.5799      0.00000
     14       7.4684      0.00000
     15       8.3504      0.00000
     16       8.6393      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     -0.03257
      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       6.5291      0.00000
     14       7.5328      0.00000
     15       8.0983      0.00000
     16       9.0365      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       6.4574      0.00000
     14       7.4377      0.00000
     15       8.3714      0.00000
     16       9.0927      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       5.6273      0.00000
     14       6.6540      0.00000
     15       6.8989      0.00000
     16       8.3419      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       5.2896     -0.00000
     13       5.6628      0.00000
     14       6.4709      0.00000
     15       7.0475      0.00000
     16       8.4452      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       8.1493      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       7.0959      0.00000
     16       8.3088      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       6.6142      0.00000
     15       6.9405      0.00000
     16       8.3452      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       6.4520      0.00000
     15       7.0755      0.00000
     16       8.3279      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:         3.1414190124

 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      12.0476      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      11.8498      0.00000
     13      12.1868      0.00000
     14      12.2468      0.00000
     15      12.9080      0.00000
     16      13.9234      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       9.0808      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       8.7240      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      10.6105      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      10.7651      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       7.2468     -0.00000
     13       7.5683      0.00000
     14       9.7954      0.00000
     15      10.1119      0.00000
     16      10.2131      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       7.2461     -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       9.8826      0.00000
     13      10.0324      0.00000
     14      10.3434      0.00000
     15      10.4546      0.00000
     16      11.7886      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       9.8828      0.00000
     13      10.0009      0.00000
     14      10.2969      0.00000
     15      10.5354      0.00000
     16      12.0227      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       8.7326      0.00000
     12       9.8833      0.00000
     13      10.0297      0.00000
     14      10.3851      0.00000
     15      10.4108      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       8.0767      0.00000
     14       8.6037      0.00000
     15       9.5030      0.00000
     16       9.9660      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       7.8058     -0.00000
     13       8.1046      0.00000
     14       8.8266      0.00000
     15       8.8786      0.00000
     16       9.9894      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       7.7883     -0.00000
     13       8.0485      0.00000
     14       8.6231      0.00000
     15       9.9050      0.00000
     16      10.0795      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       7.7793     -0.00000
     13       8.0835      0.00000
     14       9.0269      0.00000
     15       9.7180      0.00000
     16       9.9396      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       7.8041     -0.00000
     13       8.1096      0.00000
     14       8.5809      0.00000
     15       9.9054      0.00000
     16       9.9781      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       7.7883     -0.00000
     13       8.0741      0.00000
     14       8.6859      0.00000
     15       9.6940      0.00000
     16       9.8272      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       8.8766      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       8.7702      0.00000
     16       9.3170      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       8.0795      0.00000
     15       8.8569      0.00000
     16       9.1418      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       5.8869     -0.00000
     13       6.5890      0.00000
     14       7.2732      0.00000
     15       8.0306      0.00000
     16       9.0746      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       5.8869     -0.00000
     13       6.4821      0.00000
     14       7.5282      0.00000
     15       7.9098      0.00000
     16       9.0730      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       5.8870     -0.00000
     13       6.6540      0.00000
     14       7.3782      0.00000
     15       8.4700      0.00000
     16       8.6586      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       7.1426      0.00000
     16       8.5360      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       6.4899      0.00000
     15       7.0323      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       5.6251      0.00000
     14       6.5174      0.00000
     15       7.0280      0.00000
     16       8.3830      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       5.2894     -0.00000
     13       5.6793      0.00000
     14       6.4265      0.00000
     15       7.0555      0.00000
     16       8.3840      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       8.4305      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       5.2894     -0.00000
     13       5.6333      0.00000
     14       6.4477      0.00000
     15       7.0709      0.00000
     16       8.3326      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
115.981 -61.944  -0.000  -0.020   0.001   0.000  -0.032  -0.000
-61.944  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    123.6323: real time    124.5703
    FORNL :  cpu time      0.4262: real time      0.4323
    FORCOR:  cpu time      1.9640: real time      1.9759
    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
 -----------------------------------------------------------------------------------------------
   0.759E-03 -.100E-03 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.759E-03 0.199E-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
   0.420E-04 -.246E-03 0.111E-02   -.135E-12 -.815E-13 0.581E-11   -.133E-04 0.289E-03 -.139E-02
   -.663E-04 -.249E-04 -.913E+02   0.132E-12 0.810E-13 0.913E+02   0.334E-04 0.220E-04 -.743E-01
   0.215E-03 -.481E-03 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.239E-03 0.552E-03 0.135E+01
 -----------------------------------------------------------------------------------------------
   0.452E-03 -.113E-02 0.198E-02   -.971E-14 0.313E-14 -.568E-13   -.495E-03 0.124E-02 -.241E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000027      0.000068     -0.157542
      0.00000      0.00000      2.33311        -0.000037     -0.000070      0.082154
      1.42873      0.82488      4.66621         0.000039      0.000007     -0.000110
      2.85746      1.64976      6.99932        -0.000021     -0.000035     -0.081805
      0.00000      0.00000      9.33242        -0.000008      0.000030      0.157303
 -----------------------------------------------------------------------------------
    total drift:                               -0.000061      0.000153     -0.000521


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.79888905 eV

  energy  without entropy=      -13.81008425  energy(sigma->0) =      -13.80262078
 


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


    POTLOK:  cpu time      1.9635: real time      1.9757


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.184E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.3356: real time      2.4867
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0509: real time      0.0514
    POTLOK:  cpu time      1.9603: real time      1.9728
    EDDIAG:  cpu time    178.5642: real time    180.1822
    CHARGE:  cpu time      0.1719: real time      0.1739
 writing wavefunctions
     LOOP+:  cpu time   5921.8508: real time   5977.8695


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


    POTLOK:  cpu time      0.7237: real time      0.7296
    SETDIJ:  cpu time      1.2371: real time      1.2431
    TRIAL :  cpu time    179.1696: real time    180.8150
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.3114: real time    182.9710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4613581E-03  (-0.1695900E-02)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0007605 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.90101621
  -exchange      EXHF   =        33.30315169
  -V(xc)+E(xc)   XCENC  =       -83.53725159
  PAW double counting   =    101004.05004667  -100903.09450676
  entropy T*S    EENTRO =         0.01110867
  eigenvalues    EBANDS =       -35.17399665
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79841838 eV

  energy without entropy =      -13.80952705  energy(sigma->0) =      -13.80212127
  exchange ACFDT corr.  =         0.00223784  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7300
    SETDIJ:  cpu time      1.2378: real time      1.2436
    TRIAL :  cpu time    179.2960: real time    180.9428
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.4324: real time    183.0936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7530445E-03  (-0.1732980E-02)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0007600 magnetization      -0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.62841821
  -exchange      EXHF   =        33.30080579
  -V(xc)+E(xc)   XCENC  =       -83.53812327
  PAW double counting   =    101003.27730970  -100902.32174137
  entropy T*S    EENTRO =         0.01104964
  eigenvalues    EBANDS =       -35.44408316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79917143 eV

  energy without entropy =      -13.81022106  energy(sigma->0) =      -13.80285464
  exchange ACFDT corr.  =         0.00221563  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2374: real time      1.2434
    TRIAL :  cpu time    179.3884: real time    181.0472
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.5248: real time    183.1974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7274511E-03  (-0.6277728E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0007647 magnetization      -0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.40405503
  -exchange      EXHF   =        33.29862475
  -V(xc)+E(xc)   XCENC  =       -83.53895068
  PAW double counting   =    101004.85949675  -100903.90387321
  entropy T*S    EENTRO =         0.01104090
  eigenvalues    EBANDS =       -35.66616153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79989888 eV

  energy without entropy =      -13.81093977  energy(sigma->0) =      -13.80357918
  exchange ACFDT corr.  =         0.00216627  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7304
    SETDIJ:  cpu time      1.2350: real time      1.2407
    TRIAL :  cpu time    179.6456: real time    181.2874
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.7790: real time    183.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3297433E-03  (-0.1634022E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0007707 magnetization      -0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.34877457
  -exchange      EXHF   =        33.29785445
  -V(xc)+E(xc)   XCENC  =       -83.53928751
  PAW double counting   =    101007.45804146  -100906.50244001
  entropy T*S    EENTRO =         0.01106450
  eigenvalues    EBANDS =       -35.72063377
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80022862 eV

  energy without entropy =      -13.81129312  energy(sigma->0) =      -13.80391679
  exchange ACFDT corr.  =         0.00216057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7296
    SETDIJ:  cpu time      1.2386: real time      1.2445
    TRIAL :  cpu time    179.7488: real time    181.3964
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.8854: real time    183.5471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1206629E-03  (-0.1587994E-03)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0007750 magnetization      -0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.39088280
  -exchange      EXHF   =        33.29820993
  -V(xc)+E(xc)   XCENC  =       -83.53921996
  PAW double counting   =    101011.45824834  -100910.50276065
  entropy T*S    EENTRO =         0.01109318
  eigenvalues    EBANDS =       -35.67897907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80034928 eV

  energy without entropy =      -13.81144247  energy(sigma->0) =      -13.80404701
  exchange ACFDT corr.  =         0.00217271  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2387: real time      1.2443
    TRIAL :  cpu time    179.7813: real time    181.4338
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.9189: real time    183.5852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7326718E-04  (-0.1228130E-03)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0007767 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.44330068
  -exchange      EXHF   =        33.29895195
  -V(xc)+E(xc)   XCENC  =       -83.53899672
  PAW double counting   =    101017.00768605  -100916.05227472
  entropy T*S    EENTRO =         0.01111302
  eigenvalues    EBANDS =       -35.62755205
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80042255 eV

  energy without entropy =      -13.81153556  energy(sigma->0) =      -13.80412689
  exchange ACFDT corr.  =         0.00218818  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2328: real time      1.2385
    TRIAL :  cpu time    178.9243: real time    180.5434
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.0553: real time    182.6882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5291656E-04  (-0.4588709E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0007759 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.47824256
  -exchange      EXHF   =        33.29959428
  -V(xc)+E(xc)   XCENC  =       -83.53878812
  PAW double counting   =    101024.19422302  -100923.23887738
  entropy T*S    EENTRO =         0.01112185
  eigenvalues    EBANDS =       -35.59346816
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80047547 eV

  energy without entropy =      -13.81159732  energy(sigma->0) =      -13.80418275
  exchange ACFDT corr.  =         0.00219919  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2327: real time      1.2383
    TRIAL :  cpu time    179.8533: real time    181.5008
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.9849: real time    183.6463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2773371E-04  (-0.1647400E-04)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0007733 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.50056643
  -exchange      EXHF   =        33.29998033
  -V(xc)+E(xc)   XCENC  =       -83.53866213
  PAW double counting   =    101033.11075857  -100932.15543982
  entropy T*S    EENTRO =         0.01112152
  eigenvalues    EBANDS =       -35.57166602
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80050320 eV

  energy without entropy =      -13.81162472  energy(sigma->0) =      -13.80421037
  exchange ACFDT corr.  =         0.00220430  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7304
    SETDIJ:  cpu time      1.2323: real time      1.2380
    TRIAL :  cpu time    179.4489: real time    181.0864
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1732: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    181.5811: real time    183.2324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297944E-04  (-0.1587183E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0007697 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.51071273
  -exchange      EXHF   =        33.30008822
  -V(xc)+E(xc)   XCENC  =       -83.53863061
  PAW double counting   =    101042.83985245  -100941.88455740
  entropy T*S    EENTRO =         0.01111529
  eigenvalues    EBANDS =       -35.56164807
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80051618 eV

  energy without entropy =      -13.81163147  energy(sigma->0) =      -13.80422128
  exchange ACFDT corr.  =         0.00220431  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2320: real time      1.2376
    TRIAL :  cpu time    179.6892: real time    181.3365
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.8200: real time    183.4811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8710107E-05  (-0.1156347E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0007656 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.50618882
  -exchange      EXHF   =        33.30000551
  -V(xc)+E(xc)   XCENC  =       -83.53866538
  PAW double counting   =    101052.05812842  -100951.10279287
  entropy T*S    EENTRO =         0.01110754
  eigenvalues    EBANDS =       -35.56609748
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80052489 eV

  energy without entropy =      -13.81163243  energy(sigma->0) =      -13.80422740
  exchange ACFDT corr.  =         0.00220110  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2316: real time      1.2372
    TRIAL :  cpu time    179.3925: real time    181.0490
    CORREC:  cpu time      0.0022: real time      0.0023
    EDDIAG:  cpu time    179.5990: real time    181.2334
    CHARGE:  cpu time      0.1718: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    361.1214: real time    364.4260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6152579E-05  (-0.4737218E-05)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0007621 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.96258619
  -Hartree energ DENC   =      -703.49312397
  -exchange      EXHF   =        33.29979819
  -V(xc)+E(xc)   XCENC  =       -83.53871835
  PAW double counting   =    101060.75521573  -100959.79988327
  entropy T*S    EENTRO =         0.01110205
  eigenvalues    EBANDS =       -35.57897292
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80053104 eV

  energy without entropy =      -13.81163309  energy(sigma->0) =      -13.80423173
  exchange ACFDT corr.  =         0.00219712  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9840


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8340       2 -69.8670       3 -69.7505       4 -69.8802       5 -69.8464
 
 
 
 E-fermi :   3.1452     XC(G=0):  -5.1172     alpha+bet : -8.9779

 Fermi energy:         3.1451505707

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9265      1.00000
      2     -10.0577      1.00000
      3      -8.6327      1.00000
      4      -6.7536      1.00000
      5      -4.3356      1.00000
      6      -1.5790      1.00000
      7       1.5866      1.00000
      8       4.6500     -0.00000
      9       5.4291     -0.00000
     10       7.9357     -0.00000
     11       8.0030     -0.00000
     12      11.9065      0.00000
     13      12.1851      0.00000
     14      16.0479      0.00000
     15      16.2935      0.00000
     16      16.6981      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5558      1.00000
      2      -9.6859      1.00000
      3      -8.2595      1.00000
      4      -6.3764      1.00000
      5      -3.9508      1.00000
      6      -1.2027      1.00000
      7       1.9657      1.00000
      8       4.9729     -0.00000
      9       5.7385     -0.00000
     10       8.2304     -0.00000
     11       8.2924     -0.00000
     12      11.8181      0.00000
     13      12.1357      0.00000
     14      12.2877      0.00000
     15      12.8828      0.00000
     16      13.7711      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5558      1.00000
      2      -9.6859      1.00000
      3      -8.2595      1.00000
      4      -6.3764      1.00000
      5      -3.9508      1.00000
      6      -1.2027      1.00000
      7       1.9657      1.00000
      8       4.9729     -0.00000
      9       5.7385     -0.00000
     10       8.2304     -0.00000
     11       8.2924     -0.00000
     12      11.8180      0.00000
     13      12.1360      0.00000
     14      12.2870      0.00000
     15      12.8765      0.00000
     16      13.7525      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5558      1.00000
      2      -9.6859      1.00000
      3      -8.2595      1.00000
      4      -6.3764      1.00000
      5      -3.9508      1.00000
      6      -1.2027      1.00000
      7       1.9657      1.00000
      8       4.9729     -0.00000
      9       5.7385     -0.00000
     10       8.2304     -0.00000
     11       8.2924     -0.00000
     12      11.8179      0.00000
     13      12.1353      0.00000
     14      12.2879      0.00000
     15      12.8766      0.00000
     16      13.6844      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4430      1.00000
      2      -8.5697      1.00000
      3      -7.1394      1.00000
      4      -5.2447      1.00000
      5      -2.8006      1.00000
      6      -0.0804      1.00000
      7       3.0511      0.85344
      8       5.8010     -0.00000
      9       6.6113     -0.00000
     10       7.2823     -0.00000
     11       7.8674     -0.00000
     12       9.0644      0.00000
     13       9.1772      0.00000
     14       9.4485      0.00000
     15      10.7197      0.00000
     16      12.6029      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4430      1.00000
      2      -8.5697      1.00000
      3      -7.1394      1.00000
      4      -5.2447      1.00000
      5      -2.8006      1.00000
      6      -0.0804      1.00000
      7       3.0511      0.85345
      8       5.8010     -0.00000
      9       6.6113     -0.00000
     10       7.2823     -0.00000
     11       7.8674     -0.00000
     12       9.0645      0.00000
     13       9.1776      0.00000
     14       9.4481      0.00000
     15      10.7197      0.00000
     16      12.2254      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4430      1.00000
      2      -8.5697      1.00000
      3      -7.1394      1.00000
      4      -5.2447      1.00000
      5      -2.8006      1.00000
      6      -0.0804      1.00000
      7       3.0511      0.85345
      8       5.8010     -0.00000
      9       6.6113     -0.00000
     10       7.2823     -0.00000
     11       7.8674     -0.00000
     12       9.0644      0.00000
     13       9.1773      0.00000
     14       9.4486      0.00000
     15      10.7197      0.00000
     16      12.1095      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5853      1.00000
      2      -6.7057      1.00000
      3      -5.2715      1.00000
      4      -3.3656      1.00000
      5      -0.9298      1.00000
      6       1.5817      1.00000
      7       2.5337      1.00007
      8       3.4681     -0.02240
      9       4.7637     -0.00000
     10       5.1186     -0.00000
     11       6.5202     -0.00000
     12       7.6755     -0.00000
     13       8.2301     -0.00000
     14       8.7072      0.00000
     15      10.5328      0.00000
     16      10.8402      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5853      1.00000
      2      -6.7057      1.00000
      3      -5.2715      1.00000
      4      -3.3656      1.00000
      5      -0.9298      1.00000
      6       1.5817      1.00000
      7       2.5337      1.00007
      8       3.4681     -0.02240
      9       4.7638     -0.00000
     10       5.1186     -0.00000
     11       6.5202     -0.00000
     12       7.6755     -0.00000
     13       8.2302     -0.00000
     14       8.7075      0.00000
     15      10.5269      0.00000
     16      10.8389      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5853      1.00000
      2      -6.7057      1.00000
      3      -5.2715      1.00000
      4      -3.3656      1.00000
      5      -0.9298      1.00000
      6       1.5817      1.00000
      7       2.5337      1.00007
      8       3.4681     -0.02240
      9       4.7638     -0.00000
     10       5.1186     -0.00000
     11       6.5202     -0.00000
     12       7.6755     -0.00000
     13       8.2304     -0.00000
     14       8.7075      0.00000
     15      10.5386      0.00000
     16      10.8637      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9744      1.00000
      2      -4.0902      1.00000
      3      -2.6739      1.00000
      4      -1.6284      1.00000
      5      -1.0009      1.00000
      6      -0.6161      1.00000
      7       0.7584      1.00000
      8       1.9962      1.00000
      9       2.8010      1.01760
     10       4.4072     -0.00000
     11       5.1001     -0.00000
     12       7.2411     -0.00000
     13       7.5025     -0.00000
     14       9.7138      0.00000
     15      10.0577      0.00000
     16      10.3675      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9745      1.00000
      2      -4.0902      1.00000
      3      -2.6739      1.00000
      4      -1.6284      1.00000
      5      -1.0009      1.00000
      6      -0.6161      1.00000
      7       0.7584      1.00000
      8       1.9962      1.00000
      9       2.8010      1.01761
     10       4.4072     -0.00000
     11       5.1001     -0.00000
     12       7.2411     -0.00000
     13       7.5025     -0.00000
     14       9.7106      0.00000
     15      10.0689      0.00000
     16      10.3652      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9745      1.00000
      2      -4.0902      1.00000
      3      -2.6739      1.00000
      4      -1.6284      1.00000
      5      -1.0009      1.00000
      6      -0.6161      1.00000
      7       0.7584      1.00000
      8       1.9962      1.00000
      9       2.8010      1.01761
     10       4.4072     -0.00000
     11       5.1001     -0.00000
     12       7.2411     -0.00000
     13       7.5025     -0.00000
     14       9.7151      0.00000
     15      10.0453      0.00000
     16      10.3630      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8141      1.00000
      2      -8.9419      1.00000
      3      -7.5128      1.00000
      4      -5.6218      1.00000
      5      -3.1831      1.00000
      6      -0.4524      1.00000
      7       2.7034      1.00385
      8       5.5896     -0.00000
      9       6.3489     -0.00000
     10       8.7033      0.00000
     11       8.7260      0.00000
     12       9.8697      0.00000
     13       9.9470      0.00000
     14      10.3477      0.00000
     15      10.5079      0.00000
     16      11.5096      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8141      1.00000
      2      -8.9419      1.00000
      3      -7.5128      1.00000
      4      -5.6218      1.00000
      5      -3.1831      1.00000
      6      -0.4524      1.00000
      7       2.7034      1.00385
      8       5.5896     -0.00000
      9       6.3489     -0.00000
     10       8.7033      0.00000
     11       8.7260      0.00000
     12       9.8697      0.00000
     13       9.9489      0.00000
     14      10.3465      0.00000
     15      10.5111      0.00000
     16      11.6710      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8140      1.00000
      2      -8.9419      1.00000
      3      -7.5128      1.00000
      4      -5.6218      1.00000
      5      -3.1831      1.00000
      6      -0.4524      1.00000
      7       2.7034      1.00385
      8       5.5896     -0.00000
      9       6.3489     -0.00000
     10       8.7033      0.00000
     11       8.7260      0.00000
     12       9.8697      0.00000
     13       9.9550      0.00000
     14      10.3490      0.00000
     15      10.5086      0.00000
     16      11.9875      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6266     -0.00000
     13       8.2033     -0.00000
     14       8.5690     -0.00000
     15       9.0297      0.00000
     16      10.1903      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6263     -0.00000
     13       8.2010     -0.00000
     14       8.5788     -0.00000
     15       9.4529      0.00000
     16      10.1558      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6264     -0.00000
     13       8.2011     -0.00000
     14       8.5840      0.00000
     15       9.0477      0.00000
     16      10.0862      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6263     -0.00000
     13       8.2014     -0.00000
     14       8.5789     -0.00000
     15       9.0783      0.00000
     16      10.2084      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6266     -0.00000
     13       8.2011     -0.00000
     14       8.5926      0.00000
     15       9.2278      0.00000
     16      10.1013      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6263     -0.00000
     13       8.2016     -0.00000
     14       8.5939     -0.00000
     15       9.1971      0.00000
     16      10.1476      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98035
      9       3.4814     -0.01944
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2640     -0.00000
     14       8.1171     -0.00000
     15       8.8251      0.00000
     16       9.4481      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6847      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98037
      9       3.4814     -0.01943
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2614     -0.00000
     14       8.1181     -0.00000
     15       8.8381      0.00000
     16       9.4466      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98034
      9       3.4814     -0.01943
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2648     -0.00000
     14       8.2774     -0.00000
     15       8.8620      0.00000
     16       9.4599      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98035
      9       3.4814     -0.01944
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2611     -0.00000
     14       8.1184     -0.00000
     15       8.8451      0.00000
     16       9.4647      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98035
      9       3.4814     -0.01944
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2639     -0.00000
     14       8.1673     -0.00000
     15       8.9239      0.00000
     16       9.4623      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6847      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98037
      9       3.4814     -0.01943
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2612     -0.00000
     14       8.1202     -0.00000
     15       8.8297      0.00000
     16       9.4632      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1194      1.00000
      2      -3.0981      1.00000
      3      -2.2394      1.00000
      4      -2.2230      1.00000
      5      -1.0663      1.00000
      6      -0.6635      1.00000
      7       0.9132      1.00000
      8       1.6531      1.00000
      9       3.6066     -0.00263
     10       3.7566     -0.00007
     11       5.7598     -0.00000
     12       6.2317     -0.00000
     13       6.7804     -0.00000
     14       7.5947     -0.00000
     15       8.8450      0.00000
     16       8.8928      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1194      1.00000
      2      -3.0981      1.00000
      3      -2.2394      1.00000
      4      -2.2230      1.00000
      5      -1.0663      1.00000
      6      -0.6635      1.00000
      7       0.9132      1.00000
      8       1.6531      1.00000
      9       3.6066     -0.00263
     10       3.7566     -0.00007
     11       5.7599     -0.00000
     12       6.2317     -0.00000
     13       6.7806     -0.00000
     14       7.5950     -0.00000
     15       8.8432      0.00000
     16       8.9475      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1194      1.00000
      2      -3.0980      1.00000
      3      -2.2394      1.00000
      4      -2.2230      1.00000
      5      -1.0663      1.00000
      6      -0.6635      1.00000
      7       0.9132      1.00000
      8       1.6531      1.00000
      9       3.6066     -0.00263
     10       3.7566     -0.00007
     11       5.7598     -0.00000
     12       6.2318     -0.00000
     13       6.7805     -0.00000
     14       7.5950     -0.00000
     15       8.8433      0.00000
     16       8.9565      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4687      1.00000
      2      -5.5842      1.00000
      3      -4.1506      1.00000
      4      -2.2439      1.00000
      5       0.1500      1.00000
      6       2.5135      1.00004
      7       3.4150     -0.03350
      8       3.7302     -0.00014
      9       4.4630     -0.00000
     10       4.5294     -0.00000
     11       5.5197     -0.00000
     12       5.8941     -0.00000
     13       6.4308     -0.00000
     14       7.3714     -0.00000
     15       8.0273     -0.00000
     16       9.0166      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4687      1.00000
      2      -5.5842      1.00000
      3      -4.1506      1.00000
      4      -2.2439      1.00000
      5       0.1500      1.00000
      6       2.5135      1.00004
      7       3.4150     -0.03350
      8       3.7302     -0.00014
      9       4.4630     -0.00000
     10       4.5294     -0.00000
     11       5.5197     -0.00000
     12       5.8941     -0.00000
     13       6.4299     -0.00000
     14       7.3582     -0.00000
     15       8.1357     -0.00000
     16       9.1639      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4687      1.00000
      2      -5.5842      1.00000
      3      -4.1506      1.00000
      4      -2.2439      1.00000
      5       0.1500      1.00000
      6       2.5135      1.00004
      7       3.4150     -0.03350
      8       3.7302     -0.00014
      9       4.4630     -0.00000
     10       4.5294     -0.00000
     11       5.5197     -0.00000
     12       5.8941     -0.00000
     13       6.4297     -0.00000
     14       7.3725     -0.00000
     15       8.2062     -0.00000
     16       9.1537      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02332
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5981     -0.00000
     14       6.4242     -0.00000
     15       7.0920     -0.00000
     16       8.3701     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02332
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4243     -0.00000
     15       7.0916     -0.00000
     16       8.4840     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02331
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5983     -0.00000
     14       6.4252     -0.00000
     15       7.0915     -0.00000
     16       8.3278     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02332
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4243     -0.00000
     15       7.0916     -0.00000
     16       8.3435     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02332
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4242     -0.00000
     15       7.0916     -0.00000
     16       8.3817     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02331
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4242     -0.00000
     15       7.0915     -0.00000
     16       8.3485     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9160      1.00000
      2      -0.9141      1.00000
      3      -0.8513      1.00000
      4      -0.0462      1.00000
      5      -0.0147      1.00000
      6      -0.0135      1.00000
      7       1.0486      1.00000
      8       1.0507      1.00000
      9       1.7743      1.00000
     10       2.6912      1.00305
     11       4.1082     -0.00000
     12       4.1165     -0.00000
     13       5.9954     -0.00000
     14       6.0007     -0.00000
     15       6.0425     -0.00000
     16       8.0522     -0.00000
 Fermi energy:         3.1451505707

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9265      1.00000
      2     -10.0577      1.00000
      3      -8.6327      1.00000
      4      -6.7536      1.00000
      5      -4.3356      1.00000
      6      -1.5790      1.00000
      7       1.5865      1.00000
      8       4.6500     -0.00000
      9       5.4291     -0.00000
     10       7.9357     -0.00000
     11       8.0030     -0.00000
     12      11.9068      0.00000
     13      12.1852      0.00000
     14      16.0689      0.00000
     15      16.1751      0.00000
     16      16.8564      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5558      1.00000
      2      -9.6859      1.00000
      3      -8.2595      1.00000
      4      -6.3764      1.00000
      5      -3.9508      1.00000
      6      -1.2027      1.00000
      7       1.9656      1.00000
      8       4.9729     -0.00000
      9       5.7385     -0.00000
     10       8.2304     -0.00000
     11       8.2924     -0.00000
     12      11.8179      0.00000
     13      12.1355      0.00000
     14      12.2880      0.00000
     15      12.8769      0.00000
     16      13.6845      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5558      1.00000
      2      -9.6859      1.00000
      3      -8.2595      1.00000
      4      -6.3764      1.00000
      5      -3.9508      1.00000
      6      -1.2027      1.00000
      7       1.9656      1.00000
      8       4.9729     -0.00000
      9       5.7385     -0.00000
     10       8.2304     -0.00000
     11       8.2924     -0.00000
     12      11.8179      0.00000
     13      12.1352      0.00000
     14      12.2867      0.00000
     15      12.8769      0.00000
     16      13.6950      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5558      1.00000
      2      -9.6859      1.00000
      3      -8.2595      1.00000
      4      -6.3764      1.00000
      5      -3.9508      1.00000
      6      -1.2027      1.00000
      7       1.9656      1.00000
      8       4.9729     -0.00000
      9       5.7385     -0.00000
     10       8.2304     -0.00000
     11       8.2924     -0.00000
     12      11.8180      0.00000
     13      12.1360      0.00000
     14      12.2877      0.00000
     15      12.8864      0.00000
     16      13.8105      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4430      1.00000
      2      -8.5697      1.00000
      3      -7.1394      1.00000
      4      -5.2447      1.00000
      5      -2.8006      1.00000
      6      -0.0804      1.00000
      7       3.0511      0.85352
      8       5.8010     -0.00000
      9       6.6114     -0.00000
     10       7.2823     -0.00000
     11       7.8674     -0.00000
     12       9.0644      0.00000
     13       9.1774      0.00000
     14       9.4479      0.00000
     15      10.7198      0.00000
     16      12.6125      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4430      1.00000
      2      -8.5697      1.00000
      3      -7.1394      1.00000
      4      -5.2447      1.00000
      5      -2.8006      1.00000
      6      -0.0804      1.00000
      7       3.0511      0.85352
      8       5.8010     -0.00000
      9       6.6114     -0.00000
     10       7.2823     -0.00000
     11       7.8674     -0.00000
     12       9.0644      0.00000
     13       9.1772      0.00000
     14       9.4478      0.00000
     15      10.7198      0.00000
     16      12.4886      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4430      1.00000
      2      -8.5697      1.00000
      3      -7.1394      1.00000
      4      -5.2447      1.00000
      5      -2.8006      1.00000
      6      -0.0804      1.00000
      7       3.0511      0.85352
      8       5.8010     -0.00000
      9       6.6114     -0.00000
     10       7.2823     -0.00000
     11       7.8674     -0.00000
     12       9.0644      0.00000
     13       9.1771      0.00000
     14       9.4477      0.00000
     15      10.7215      0.00000
     16      12.6563      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5853      1.00000
      2      -6.7057      1.00000
      3      -5.2715      1.00000
      4      -3.3656      1.00000
      5      -0.9298      1.00000
      6       1.5817      1.00000
      7       2.5337      1.00007
      8       3.4681     -0.02240
      9       4.7638     -0.00000
     10       5.1186     -0.00000
     11       6.5202     -0.00000
     12       7.6755     -0.00000
     13       8.2302     -0.00000
     14       8.7074      0.00000
     15      10.5364      0.00000
     16      10.8644      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5853      1.00000
      2      -6.7057      1.00000
      3      -5.2715      1.00000
      4      -3.3656      1.00000
      5      -0.9298      1.00000
      6       1.5817      1.00000
      7       2.5337      1.00007
      8       3.4681     -0.02241
      9       4.7637     -0.00000
     10       5.1186     -0.00000
     11       6.5202     -0.00000
     12       7.6755     -0.00000
     13       8.2302     -0.00000
     14       8.7072      0.00000
     15      10.5284      0.00000
     16      10.8469      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5853      1.00000
      2      -6.7057      1.00000
      3      -5.2715      1.00000
      4      -3.3656      1.00000
      5      -0.9298      1.00000
      6       1.5817      1.00000
      7       2.5337      1.00007
      8       3.4681     -0.02241
      9       4.7637     -0.00000
     10       5.1186     -0.00000
     11       6.5202     -0.00000
     12       7.6755     -0.00000
     13       8.2302     -0.00000
     14       8.7073      0.00000
     15      10.5319      0.00000
     16      10.8527      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9745      1.00000
      2      -4.0902      1.00000
      3      -2.6739      1.00000
      4      -1.6284      1.00000
      5      -1.0009      1.00000
      6      -0.6161      1.00000
      7       0.7584      1.00000
      8       1.9962      1.00000
      9       2.8010      1.01760
     10       4.4072     -0.00000
     11       5.1001     -0.00000
     12       7.2411     -0.00000
     13       7.5025     -0.00000
     14       9.7123      0.00000
     15      10.0797      0.00000
     16      10.3628      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9745      1.00000
      2      -4.0902      1.00000
      3      -2.6739      1.00000
      4      -1.6284      1.00000
      5      -1.0009      1.00000
      6      -0.6161      1.00000
      7       0.7584      1.00000
      8       1.9962      1.00000
      9       2.8010      1.01760
     10       4.4072     -0.00000
     11       5.1001     -0.00000
     12       7.2411     -0.00000
     13       7.5026     -0.00000
     14       9.7149      0.00000
     15      10.0560      0.00000
     16      10.3666      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9745      1.00000
      2      -4.0902      1.00000
      3      -2.6739      1.00000
      4      -1.6284      1.00000
      5      -1.0009      1.00000
      6      -0.6161      1.00000
      7       0.7584      1.00000
      8       1.9962      1.00000
      9       2.8010      1.01760
     10       4.4072     -0.00000
     11       5.1001     -0.00000
     12       7.2411     -0.00000
     13       7.5025     -0.00000
     14       9.7221      0.00000
     15      10.0650      0.00000
     16      10.3648      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8141      1.00000
      2      -8.9419      1.00000
      3      -7.5128      1.00000
      4      -5.6218      1.00000
      5      -3.1831      1.00000
      6      -0.4524      1.00000
      7       2.7034      1.00384
      8       5.5896     -0.00000
      9       6.3489     -0.00000
     10       8.7033      0.00000
     11       8.7260      0.00000
     12       9.8695      0.00000
     13       9.9494      0.00000
     14      10.3498      0.00000
     15      10.5094      0.00000
     16      11.7229      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8141      1.00000
      2      -8.9419      1.00000
      3      -7.5128      1.00000
      4      -5.6218      1.00000
      5      -3.1831      1.00000
      6      -0.4524      1.00000
      7       2.7034      1.00384
      8       5.5896     -0.00000
      9       6.3489     -0.00000
     10       8.7033      0.00000
     11       8.7260      0.00000
     12       9.8694      0.00000
     13       9.9504      0.00000
     14      10.3448      0.00000
     15      10.5116      0.00000
     16      11.8596      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8141      1.00000
      2      -8.9419      1.00000
      3      -7.5128      1.00000
      4      -5.6218      1.00000
      5      -3.1831      1.00000
      6      -0.4524      1.00000
      7       2.7034      1.00384
      8       5.5896     -0.00000
      9       6.3489     -0.00000
     10       8.7033      0.00000
     11       8.7260      0.00000
     12       9.8695      0.00000
     13       9.9500      0.00000
     14      10.3465      0.00000
     15      10.5147      0.00000
     16      11.4010      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6267     -0.00000
     13       8.2026     -0.00000
     14       8.5711     -0.00000
     15       9.0841      0.00000
     16      10.1936      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6271     -0.00000
     13       8.2047     -0.00000
     14       8.5701     -0.00000
     15       9.0185      0.00000
     16      10.1676      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6264     -0.00000
     13       8.2013     -0.00000
     14       8.6005      0.00000
     15       9.4546      0.00000
     16      10.1957      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6263     -0.00000
     13       8.2010     -0.00000
     14       8.5813     -0.00000
     15       9.8740      0.00000
     16      10.1553      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6266     -0.00000
     13       8.2023     -0.00000
     14       8.5810     -0.00000
     15       9.5521      0.00000
     16      10.1941      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3291      1.00000
      2      -7.4518      1.00000
      3      -6.0185      1.00000
      4      -4.1145      1.00000
      5      -1.6650      1.00000
      6       1.0115      1.00000
      7       3.9246     -0.00000
      8       5.0788     -0.00000
      9       5.9262     -0.00000
     10       6.8862     -0.00000
     11       7.1735     -0.00000
     12       7.6264     -0.00000
     13       8.2019     -0.00000
     14       8.6056      0.00000
     15       9.1841      0.00000
     16      10.1933      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0952      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6847      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98031
      9       3.4814     -0.01943
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2619     -0.00000
     14       8.1200     -0.00000
     15       8.8188      0.00000
     16       9.4466      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98033
      9       3.4814     -0.01944
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2813     -0.00000
     14       8.2211     -0.00000
     15       8.9060      0.00000
     16       9.4356      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0952      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98034
      9       3.4814     -0.01944
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2621     -0.00000
     14       8.1246     -0.00000
     15       8.8585      0.00000
     16       9.4513      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0952      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6847      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98031
      9       3.4814     -0.01943
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2617     -0.00000
     14       8.1251     -0.00000
     15       8.8436      0.00000
     16       9.4404      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0951      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98033
      9       3.4814     -0.01944
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2627     -0.00000
     14       8.1223     -0.00000
     15       8.8300      0.00000
     16       9.4605      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0952      1.00000
      2      -5.2107      1.00000
      3      -3.7793      1.00000
      4      -1.8841      1.00000
      5       0.2783      1.00000
      6       0.6848      1.00000
      7       1.6760      1.00000
      8       2.9923      0.98032
      9       3.4814     -0.01944
     10       4.8202     -0.00000
     11       6.0988     -0.00000
     12       6.8211     -0.00000
     13       7.2616     -0.00000
     14       8.1181     -0.00000
     15       8.8711      0.00000
     16       9.4586      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1194      1.00000
      2      -3.0981      1.00000
      3      -2.2394      1.00000
      4      -2.2230      1.00000
      5      -1.0663      1.00000
      6      -0.6635      1.00000
      7       0.9132      1.00000
      8       1.6531      1.00000
      9       3.6066     -0.00263
     10       3.7566     -0.00007
     11       5.7598     -0.00000
     12       6.2318     -0.00000
     13       6.7805     -0.00000
     14       7.5950     -0.00000
     15       8.8438      0.00000
     16       9.0770      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1194      1.00000
      2      -3.0981      1.00000
      3      -2.2394      1.00000
      4      -2.2230      1.00000
      5      -1.0663      1.00000
      6      -0.6635      1.00000
      7       0.9132      1.00000
      8       1.6531      1.00000
      9       3.6066     -0.00263
     10       3.7566     -0.00007
     11       5.7598     -0.00000
     12       6.2318     -0.00000
     13       6.7806     -0.00000
     14       7.5955     -0.00000
     15       8.8450      0.00000
     16       8.9185      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1194      1.00000
      2      -3.0981      1.00000
      3      -2.2394      1.00000
      4      -2.2230      1.00000
      5      -1.0663      1.00000
      6      -0.6635      1.00000
      7       0.9132      1.00000
      8       1.6531      1.00000
      9       3.6066     -0.00263
     10       3.7566     -0.00007
     11       5.7598     -0.00000
     12       6.2318     -0.00000
     13       6.7805     -0.00000
     14       7.5966     -0.00000
     15       8.8479      0.00000
     16       9.3421      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4687      1.00000
      2      -5.5842      1.00000
      3      -4.1506      1.00000
      4      -2.2439      1.00000
      5       0.1500      1.00000
      6       2.5135      1.00004
      7       3.4150     -0.03350
      8       3.7302     -0.00014
      9       4.4630     -0.00000
     10       4.5294     -0.00000
     11       5.5197     -0.00000
     12       5.8941     -0.00000
     13       6.4331     -0.00000
     14       7.3553     -0.00000
     15       8.0165     -0.00000
     16       9.0837      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4687      1.00000
      2      -5.5842      1.00000
      3      -4.1506      1.00000
      4      -2.2439      1.00000
      5       0.1500      1.00000
      6       2.5135      1.00004
      7       3.4150     -0.03349
      8       3.7302     -0.00014
      9       4.4630     -0.00000
     10       4.5294     -0.00000
     11       5.5197     -0.00000
     12       5.8941     -0.00000
     13       6.4295     -0.00000
     14       7.3474     -0.00000
     15       8.0284     -0.00000
     16       9.1276      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4687      1.00000
      2      -5.5842      1.00000
      3      -4.1506      1.00000
      4      -2.2439      1.00000
      5       0.1500      1.00000
      6       2.5135      1.00004
      7       3.4150     -0.03350
      8       3.7302     -0.00014
      9       4.4630     -0.00000
     10       4.5294     -0.00000
     11       5.5197     -0.00000
     12       5.8941     -0.00000
     13       6.4301     -0.00000
     14       7.3964     -0.00000
     15       8.1055     -0.00000
     16       9.0633      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0899      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02330
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4242     -0.00000
     15       7.0940     -0.00000
     16       8.5592     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02331
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5981     -0.00000
     14       6.4242     -0.00000
     15       7.0914     -0.00000
     16       8.3496     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02332
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4242     -0.00000
     15       7.0915     -0.00000
     16       8.3894     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0899      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02331
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4242     -0.00000
     15       7.0918     -0.00000
     16       8.3917     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02330
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4243     -0.00000
     15       7.0915     -0.00000
     16       8.4102     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8566      1.00000
      2      -2.9683      1.00000
      3      -1.5637      1.00000
      4      -0.5257      1.00000
      5       0.0900      1.00000
      6       0.4683      1.00000
      7       1.8218      1.00000
      8       2.5386      1.00008
      9       2.9487      1.02332
     10       3.4880     -0.01795
     11       4.1707     -0.00000
     12       5.2926     -0.00000
     13       5.5982     -0.00000
     14       6.4242     -0.00000
     15       7.0914     -0.00000
     16       8.3424     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9161      1.00000
      2      -0.9141      1.00000
      3      -0.8513      1.00000
      4      -0.0462      1.00000
      5      -0.0147      1.00000
      6      -0.0135      1.00000
      7       1.0486      1.00000
      8       1.0507      1.00000
      9       1.7743      1.00000
     10       2.6912      1.00305
     11       4.1082     -0.00000
     12       4.1165     -0.00000
     13       5.9953     -0.00000
     14       6.0006     -0.00000
     15       6.0424     -0.00000
     16       8.0404     -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
116.088 -62.002  -0.000  -0.045   0.000   0.000  -0.028  -0.000
-62.002  33.116   0.000   0.015  -0.000  -0.000   0.017   0.000
 -0.000   0.000   2.092   0.000  -0.000  -0.325  -0.000   0.000
 -0.045   0.015   0.000   1.713  -0.000  -0.000  -0.263   0.000
  0.000  -0.000  -0.000  -0.000   2.092   0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.028   0.017  -0.000  -0.263   0.000   0.000   0.040  -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    123.6909: real time    124.6291
    FORNL :  cpu time      0.4245: real time      0.4302
    FORCOR:  cpu time      1.9617: real time      1.9740
    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
 -----------------------------------------------------------------------------------------------
   0.195E-04 -.186E-04 0.183E+03   0.433E-13 0.252E-13 -.182E+03   -.162E-04 0.251E-04 -.131E+01
   -.384E-04 -.358E-05 0.915E+02   -.297E-14 0.774E-14 -.915E+02   0.312E-04 -.279E-05 0.404E-01
   -.114E-04 -.393E-05 -.102E+00   -.138E-12 -.835E-13 0.907E-01   0.146E-04 0.588E-05 0.654E-02
   0.589E-05 -.200E-04 -.917E+02   0.129E-12 0.812E-13 0.916E+02   -.131E-04 0.202E-04 -.445E-02
   -.406E-05 -.311E-04 -.183E+03   -.419E-13 -.275E-13 0.181E+03   0.539E-05 0.357E-04 0.127E+01
 -----------------------------------------------------------------------------------------------
   -.286E-04 -.807E-04 -.312E-02   -.971E-14 0.313E-14 0.284E-13   0.220E-04 0.841E-04 0.183E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000005      0.000005     -0.148606
      0.00000      0.00000      2.33707        -0.000007     -0.000008      0.060093
      1.42873      0.82488      4.66621         0.000004      0.000000     -0.004372
      2.85746      1.64976      6.99537        -0.000005     -0.000001     -0.034137
      0.00000      0.00000      9.34001         0.000003      0.000003      0.127021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000007     -0.001426


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80053104 eV

  energy  without entropy=      -13.81163309  energy(sigma->0) =      -13.80423173
 
 d Force = 0.1589508E-02[ 0.134E-02, 0.184E-02]  d Energy = 0.1641994E-02-0.525E-04
 d Force = 0.6548581E+00[ 0.653E+00, 0.657E+00]  d Ewald  = 0.6548587E+00-0.672E-06


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


    POTLOK:  cpu time      1.9649: real time      1.9770


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.101E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8356
 eigenvalue spectrum of G is  2.8356


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


    WAVPRE:  cpu time      0.0060: real time      0.0887
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0507
    POTLOK:  cpu time      1.9634: real time      1.9763
    EDDIAG:  cpu time    178.1719: real time    179.7810
    CHARGE:  cpu time      0.1716: real time      0.1732
 writing wavefunctions
     LOOP+:  cpu time   2486.3470: real time   2509.3285


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


    POTLOK:  cpu time      0.7240: real time      0.7316
    SETDIJ:  cpu time      1.2315: real time      1.2377
    TRIAL :  cpu time    178.3312: real time    179.9768
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1722: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    180.4675: real time    182.1296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7426989E-02  (-0.9355754E-02)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0009827 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -702.64367068
  -exchange      EXHF   =        33.28757557
  -V(xc)+E(xc)   XCENC  =       -83.54314548
  PAW double counting   =    100933.64395071  -100832.68744434
  entropy T*S    EENTRO =         0.01078172
  eigenvalues    EBANDS =       -34.44098635
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79309790 eV

  energy without entropy =      -13.80387962  energy(sigma->0) =      -13.79669181
  exchange ACFDT corr.  =         0.00207343  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7297
    SETDIJ:  cpu time      1.2311: real time      1.2370
    TRIAL :  cpu time    179.2611: real time    180.9135
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.3910: real time    183.0571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2795964E-02  (-0.1035796E-01)
 number of electron      15.0000000 magnetization       0.0000048
 augmentation part       -0.0009718 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.84737478
  -exchange      EXHF   =        33.28192954
  -V(xc)+E(xc)   XCENC  =       -83.54521813
  PAW double counting   =    100919.14945409  -100818.19286395
  entropy T*S    EENTRO =         0.01066547
  eigenvalues    EBANDS =       -35.23227283
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79589386 eV

  energy without entropy =      -13.80655934  energy(sigma->0) =      -13.79944902
  exchange ACFDT corr.  =         0.00197075  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7300
    SETDIJ:  cpu time      1.2330: real time      1.2386
    TRIAL :  cpu time    179.1589: real time    180.8130
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.2907: real time    182.9586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3516419E-02  (-0.3782075E-02)
 number of electron      15.0000000 magnetization       0.0000078
 augmentation part       -0.0009745 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.28968360
  -exchange      EXHF   =        33.27711435
  -V(xc)+E(xc)   XCENC  =       -83.54703199
  PAW double counting   =    100913.19949018  -100812.24282851
  entropy T*S    EENTRO =         0.01067493
  eigenvalues    EBANDS =       -35.78680666
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79941028 eV

  energy without entropy =      -13.81008521  energy(sigma->0) =      -13.80296859
  exchange ACFDT corr.  =         0.00189753  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2320: real time      1.2377
    TRIAL :  cpu time    178.5578: real time    180.2007
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1728: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    180.6885: real time    182.3454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1829386E-02  (-0.7370637E-03)
 number of electron      15.0000000 magnetization       0.0000098
 augmentation part       -0.0009814 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.25732488
  -exchange      EXHF   =        33.27557951
  -V(xc)+E(xc)   XCENC  =       -83.54767454
  PAW double counting   =    100913.65256504  -100812.69600332
  entropy T*S    EENTRO =         0.01073020
  eigenvalues    EBANDS =       -35.81872689
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80123967 eV

  energy without entropy =      -13.81196987  energy(sigma->0) =      -13.80481640
  exchange ACFDT corr.  =         0.00189373  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7296
    SETDIJ:  cpu time      1.2312: real time      1.2368
    TRIAL :  cpu time    178.6879: real time    180.3385
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1729: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    180.8178: real time    182.4820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5389915E-03  (-0.8216502E-03)
 number of electron      15.0000000 magnetization       0.0000107
 augmentation part       -0.0009857 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.42393539
  -exchange      EXHF   =        33.27639950
  -V(xc)+E(xc)   XCENC  =       -83.54747989
  PAW double counting   =    100921.50704348  -100820.55072850
  entropy T*S    EENTRO =         0.01076934
  eigenvalues    EBANDS =       -35.65347854
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80177866 eV

  energy without entropy =      -13.81254800  energy(sigma->0) =      -13.80536844
  exchange ACFDT corr.  =         0.00194060  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2330: real time      1.2385
    TRIAL :  cpu time    178.5318: real time    180.1862
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    180.6636: real time    182.3322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2812897E-03  (-0.7441428E-03)
 number of electron      15.0000000 magnetization       0.0000111
 augmentation part       -0.0009847 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.51901250
  -exchange      EXHF   =        33.27779855
  -V(xc)+E(xc)   XCENC  =       -83.54704539
  PAW double counting   =    100934.90057700  -100833.94438042
  entropy T*S    EENTRO =         0.01078660
  eigenvalues    EBANDS =       -35.56043702
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80205995 eV

  energy without entropy =      -13.81284655  energy(sigma->0) =      -13.80565549
  exchange ACFDT corr.  =         0.00196539  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2356: real time      1.2415
    TRIAL :  cpu time    178.6391: real time    180.2864
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    180.7747: real time    182.4356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601011E-03  (-0.2689671E-03)
 number of electron      15.0000000 magnetization       0.0000110
 augmentation part       -0.0009790 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.54139064
  -exchange      EXHF   =        33.27888624
  -V(xc)+E(xc)   XCENC  =       -83.54667829
  PAW double counting   =    100953.81565022  -100852.85953739
  entropy T*S    EENTRO =         0.01079184
  eigenvalues    EBANDS =       -35.53970728
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80232005 eV

  energy without entropy =      -13.81311189  energy(sigma->0) =      -13.80591733
  exchange ACFDT corr.  =         0.00196479  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2330: real time      1.2387
    TRIAL :  cpu time    178.6921: real time    180.3417
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    180.8247: real time    182.4880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449551E-03  (-0.7179188E-04)
 number of electron      15.0000000 magnetization       0.0000109
 augmentation part       -0.0009703 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.57432905
  -exchange      EXHF   =        33.27960741
  -V(xc)+E(xc)   XCENC  =       -83.54643111
  PAW double counting   =    100977.46755456  -100876.51147376
  entropy T*S    EENTRO =         0.01079008
  eigenvalues    EBANDS =       -35.50785538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80246501 eV

  energy without entropy =      -13.81325509  energy(sigma->0) =      -13.80606170
  exchange ACFDT corr.  =         0.00197079  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2335: real time      1.2391
    TRIAL :  cpu time    178.8741: real time    180.5338
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.0064: real time    182.6798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5634184E-04  (-0.7793852E-04)
 number of electron      15.0000000 magnetization       0.0000108
 augmentation part       -0.0009600 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.61450966
  -exchange      EXHF   =        33.27985336
  -V(xc)+E(xc)   XCENC  =       -83.54634576
  PAW double counting   =    101002.20917909  -100901.25312129
  entropy T*S    EENTRO =         0.01077914
  eigenvalues    EBANDS =       -35.46803766
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80252135 eV

  energy without entropy =      -13.81330049  energy(sigma->0) =      -13.80611439
  exchange ACFDT corr.  =         0.00197007  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2320: real time      1.2376
    TRIAL :  cpu time    179.1007: real time    180.7532
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1730: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    181.2323: real time    182.8989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3357214E-04  (-0.6469849E-04)
 number of electron      15.0000000 magnetization       0.0000106
 augmentation part       -0.0009489 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.61931439
  -exchange      EXHF   =        33.27969371
  -V(xc)+E(xc)   XCENC  =       -83.54640390
  PAW double counting   =    101025.08372771  -100924.12762135
  entropy T*S    EENTRO =         0.01076224
  eigenvalues    EBANDS =       -35.46308632
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80255492 eV

  energy without entropy =      -13.81331716  energy(sigma->0) =      -13.80614233
  exchange ACFDT corr.  =         0.00196302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7298
    SETDIJ:  cpu time      1.2328: real time      1.2388
    TRIAL :  cpu time    178.5166: real time    180.1663
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1732: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    180.6495: real time    182.3129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2795544E-04  (-0.2511449E-04)
 number of electron      15.0000000 magnetization       0.0000103
 augmentation part       -0.0009397 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.58826057
  -exchange      EXHF   =        33.27939726
  -V(xc)+E(xc)   XCENC  =       -83.54651404
  PAW double counting   =    101045.70554369  -100944.74942144
  entropy T*S    EENTRO =         0.01074918
  eigenvalues    EBANDS =       -35.49376049
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80258288 eV

  energy without entropy =      -13.81333206  energy(sigma->0) =      -13.80616594
  exchange ACFDT corr.  =         0.00195305  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7297
    SETDIJ:  cpu time      1.2302: real time      1.2356
    TRIAL :  cpu time    179.2794: real time    180.9350
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.4079: real time    183.0769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522478E-04  (-0.7350268E-05)
 number of electron      15.0000000 magnetization       0.0000099
 augmentation part       -0.0009326 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.55864988
  -exchange      EXHF   =        33.27919674
  -V(xc)+E(xc)   XCENC  =       -83.54659265
  PAW double counting   =    101062.76600699  -100961.80988006
  entropy T*S    EENTRO =         0.01074344
  eigenvalues    EBANDS =       -35.52309890
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80259810 eV

  energy without entropy =      -13.81334154  energy(sigma->0) =      -13.80617925
  exchange ACFDT corr.  =         0.00194533  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2308: real time      1.2364
    TRIAL :  cpu time    179.3019: real time    180.9592
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.2029: real time    179.8367
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    359.6351: real time    362.9399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5656795E-05  (-0.6310284E-05)
 number of electron      15.0000000 magnetization       0.0000095
 augmentation part       -0.0009274 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.99828623
  -Hartree energ DENC   =      -701.55467547
  -exchange      EXHF   =        33.27926645
  -V(xc)+E(xc)   XCENC  =       -83.54660986
  PAW double counting   =    101076.88037961  -100975.92425707
  entropy T*S    EENTRO =         0.01074197
  eigenvalues    EBANDS =       -35.52703450
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80260376 eV

  energy without entropy =      -13.81334573  energy(sigma->0) =      -13.80618441
  exchange ACFDT corr.  =         0.00194187  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9633


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8434       2 -69.8712       3 -69.7545       4 -69.8790       5 -69.8431
 
 
 
 E-fermi :   3.1513     XC(G=0):  -5.1203     alpha+bet : -8.9779

 Fermi energy:         3.1513206455

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9309      1.00000
      2     -10.0296      1.00000
      3      -8.6192      1.00000
      4      -6.7733      1.00000
      5      -4.3459      1.00000
      6      -1.5867      1.00000
      7       1.5777      1.00000
      8       4.6270     -0.00000
      9       5.4282     -0.00000
     10       7.9340     -0.00000
     11       7.9933     -0.00000
     12      11.9015      0.00000
     13      12.1796      0.00000
     14      16.0334      0.00000
     15      16.2340      0.00000
     16      16.5285      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5601      1.00000
      2      -9.6576      1.00000
      3      -8.2458      1.00000
      4      -6.3961      1.00000
      5      -3.9611      1.00000
      6      -1.2105      1.00000
      7       1.9566      1.00000
      8       4.9503     -0.00000
      9       5.7377     -0.00000
     10       8.2287     -0.00000
     11       8.2830     -0.00000
     12      11.8111      0.00000
     13      12.1471      0.00000
     14      12.2818      0.00000
     15      12.8898      0.00000
     16      13.7511      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5601      1.00000
      2      -9.6576      1.00000
      3      -8.2458      1.00000
      4      -6.3961      1.00000
      5      -3.9611      1.00000
      6      -1.2105      1.00000
      7       1.9566      1.00000
      8       4.9503     -0.00000
      9       5.7377     -0.00000
     10       8.2287     -0.00000
     11       8.2830     -0.00000
     12      11.8111      0.00000
     13      12.1471      0.00000
     14      12.2815      0.00000
     15      12.8863      0.00000
     16      13.7472      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5601      1.00000
      2      -9.6576      1.00000
      3      -8.2458      1.00000
      4      -6.3961      1.00000
      5      -3.9611      1.00000
      6      -1.2105      1.00000
      7       1.9566      1.00000
      8       4.9503     -0.00000
      9       5.7377     -0.00000
     10       8.2287     -0.00000
     11       8.2830     -0.00000
     12      11.8109      0.00000
     13      12.1470      0.00000
     14      12.2818      0.00000
     15      12.8862      0.00000
     16      13.6979      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4474      1.00000
      2      -8.5410      1.00000
      3      -7.1253      1.00000
      4      -5.2643      1.00000
      5      -2.8109      1.00000
      6      -0.0882      1.00000
      7       3.0422      0.89129
      8       5.7838     -0.00000
      9       6.6092     -0.00000
     10       7.2754     -0.00000
     11       7.8948     -0.00000
     12       9.0652      0.00000
     13       9.1836      0.00000
     14       9.4424      0.00000
     15      10.7050      0.00000
     16      12.5234      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4474      1.00000
      2      -8.5410      1.00000
      3      -7.1253      1.00000
      4      -5.2643      1.00000
      5      -2.8109      1.00000
      6      -0.0882      1.00000
      7       3.0422      0.89128
      8       5.7838     -0.00000
      9       6.6092     -0.00000
     10       7.2754     -0.00000
     11       7.8948     -0.00000
     12       9.0653      0.00000
     13       9.1836      0.00000
     14       9.4423      0.00000
     15      10.7050      0.00000
     16      12.1327      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4474      1.00000
      2      -8.5410      1.00000
      3      -7.1253      1.00000
      4      -5.2643      1.00000
      5      -2.8109      1.00000
      6      -0.0882      1.00000
      7       3.0422      0.89128
      8       5.7838     -0.00000
      9       6.6092     -0.00000
     10       7.2754     -0.00000
     11       7.8948     -0.00000
     12       9.0653      0.00000
     13       9.1836      0.00000
     14       9.4424      0.00000
     15      10.7050      0.00000
     16      12.0753      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5896      1.00000
      2      -6.6763      1.00000
      3      -5.2565      1.00000
      4      -3.3848      1.00000
      5      -0.9393      1.00000
      6       1.5764      1.00000
      7       2.5283      1.00005
      8       3.4942     -0.01758
      9       4.7811     -0.00000
     10       5.1124     -0.00000
     11       6.5019     -0.00000
     12       7.6544     -0.00000
     13       8.2301     -0.00000
     14       8.7000      0.00000
     15      10.5253      0.00000
     16      10.8309      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5896      1.00000
      2      -6.6763      1.00000
      3      -5.2565      1.00000
      4      -3.3848      1.00000
      5      -0.9393      1.00000
      6       1.5764      1.00000
      7       2.5283      1.00005
      8       3.4942     -0.01758
      9       4.7812     -0.00000
     10       5.1124     -0.00000
     11       6.5019     -0.00000
     12       7.6544     -0.00000
     13       8.2301     -0.00000
     14       8.7001      0.00000
     15      10.5213      0.00000
     16      10.8294      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5896      1.00000
      2      -6.6763      1.00000
      3      -5.2565      1.00000
      4      -3.3848      1.00000
      5      -0.9393      1.00000
      6       1.5764      1.00000
      7       2.5283      1.00005
      8       3.4942     -0.01757
      9       4.7812     -0.00000
     10       5.1124     -0.00000
     11       6.5019     -0.00000
     12       7.6544     -0.00000
     13       8.2301     -0.00000
     14       8.7001      0.00000
     15      10.5308      0.00000
     16      10.8550      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9789      1.00000
      2      -4.0597      1.00000
      3      -2.6573      1.00000
      4      -1.6329      1.00000
      5      -1.0002      1.00000
      6      -0.6018      1.00000
      7       0.7683      1.00000
      8       1.9887      1.00000
      9       2.7841      1.01330
     10       4.4019     -0.00000
     11       5.0896     -0.00000
     12       7.2335     -0.00000
     13       7.4977     -0.00000
     14       9.6934      0.00000
     15      10.0480      0.00000
     16      10.3650      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9789      1.00000
      2      -4.0597      1.00000
      3      -2.6573      1.00000
      4      -1.6329      1.00000
      5      -1.0002      1.00000
      6      -0.6018      1.00000
      7       0.7683      1.00000
      8       1.9887      1.00000
      9       2.7841      1.01330
     10       4.4019     -0.00000
     11       5.0896     -0.00000
     12       7.2335     -0.00000
     13       7.4977     -0.00000
     14       9.6917      0.00000
     15      10.0506      0.00000
     16      10.3645      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9789      1.00000
      2      -4.0597      1.00000
      3      -2.6573      1.00000
      4      -1.6329      1.00000
      5      -1.0002      1.00000
      6      -0.6018      1.00000
      7       0.7683      1.00000
      8       1.9887      1.00000
      9       2.7841      1.01330
     10       4.4019     -0.00000
     11       5.0896     -0.00000
     12       7.2335     -0.00000
     13       7.4977     -0.00000
     14       9.6928      0.00000
     15      10.0399      0.00000
     16      10.3612      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.9133      1.00000
      3      -7.4989      1.00000
      4      -5.6415      1.00000
      5      -3.1934      1.00000
      6      -0.4602      1.00000
      7       2.6945      1.00294
      8       5.5686     -0.00000
      9       6.3481     -0.00000
     10       8.6966      0.00000
     11       8.7250      0.00000
     12       9.8606      0.00000
     13       9.9436      0.00000
     14      10.3663      0.00000
     15      10.5354      0.00000
     16      11.4316      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.9133      1.00000
      3      -7.4989      1.00000
      4      -5.6415      1.00000
      5      -3.1934      1.00000
      6      -0.4602      1.00000
      7       2.6945      1.00294
      8       5.5686     -0.00000
      9       6.3481     -0.00000
     10       8.6966      0.00000
     11       8.7250      0.00000
     12       9.8605      0.00000
     13       9.9443      0.00000
     14      10.3654      0.00000
     15      10.5362      0.00000
     16      11.4774      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.9133      1.00000
      3      -7.4989      1.00000
      4      -5.6415      1.00000
      5      -3.1934      1.00000
      6      -0.4602      1.00000
      7       2.6945      1.00294
      8       5.5686     -0.00000
      9       6.3481     -0.00000
     10       8.6966      0.00000
     11       8.7251      0.00000
     12       9.8607      0.00000
     13       9.9473      0.00000
     14      10.3674      0.00000
     15      10.5358      0.00000
     16      11.8510      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1967     -0.00000
     14       8.5747     -0.00000
     15       9.0264      0.00000
     16      10.1848      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1960     -0.00000
     14       8.5789     -0.00000
     15       9.0814      0.00000
     16      10.1318      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6264     -0.00000
     13       8.1959     -0.00000
     14       8.5763     -0.00000
     15       9.0239      0.00000
     16      10.0567      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6264     -0.00000
     13       8.1963     -0.00000
     14       8.5759     -0.00000
     15       9.0354      0.00000
     16      10.1869      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1959     -0.00000
     14       8.5770     -0.00000
     15       9.1177      0.00000
     16      10.0886      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6264     -0.00000
     13       8.1963     -0.00000
     14       8.5810     -0.00000
     15       9.0946      0.00000
     16      10.1255      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96855
      9       3.4794     -0.02100
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2624     -0.00000
     14       8.1346     -0.00000
     15       8.8071      0.00000
     16       9.4431      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96854
      9       3.4794     -0.02099
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2619     -0.00000
     14       8.1348     -0.00000
     15       8.8143      0.00000
     16       9.4433      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96853
      9       3.4794     -0.02099
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2620     -0.00000
     14       8.1511     -0.00000
     15       8.8328      0.00000
     16       9.4547      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96855
      9       3.4794     -0.02100
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2619     -0.00000
     14       8.1349     -0.00000
     15       8.8185      0.00000
     16       9.4604      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96854
      9       3.4794     -0.02099
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2622     -0.00000
     14       8.1386     -0.00000
     15       8.8709      0.00000
     16       9.4550      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96854
      9       3.4794     -0.02099
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2619     -0.00000
     14       8.1355     -0.00000
     15       8.8081      0.00000
     16       9.4591      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1226      1.00000
      2      -3.1038      1.00000
      3      -2.2028      1.00000
      4      -2.1984      1.00000
      5      -1.0473      1.00000
      6      -0.6499      1.00000
      7       0.8948      1.00000
      8       1.6351      1.00000
      9       3.5997     -0.00334
     10       3.7475     -0.00010
     11       5.7543     -0.00000
     12       6.2262     -0.00000
     13       6.7745     -0.00000
     14       7.6177     -0.00000
     15       8.8464      0.00000
     16       8.8860      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1226      1.00000
      2      -3.1038      1.00000
      3      -2.2028      1.00000
      4      -2.1984      1.00000
      5      -1.0473      1.00000
      6      -0.6499      1.00000
      7       0.8948      1.00000
      8       1.6351      1.00000
      9       3.5998     -0.00334
     10       3.7475     -0.00010
     11       5.7543     -0.00000
     12       6.2262     -0.00000
     13       6.7745     -0.00000
     14       7.6177     -0.00000
     15       8.8408      0.00000
     16       8.8953      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1226      1.00000
      2      -3.1038      1.00000
      3      -2.2028      1.00000
      4      -2.1984      1.00000
      5      -1.0473      1.00000
      6      -0.6499      1.00000
      7       0.8948      1.00000
      8       1.6351      1.00000
      9       3.5998     -0.00334
     10       3.7475     -0.00010
     11       5.7543     -0.00000
     12       6.2263     -0.00000
     13       6.7745     -0.00000
     14       7.6177     -0.00000
     15       8.8438      0.00000
     16       8.9328      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4731      1.00000
      2      -5.5543      1.00000
      3      -4.1351      1.00000
      4      -2.2628      1.00000
      5       0.1411      1.00000
      6       2.5099      1.00003
      7       3.4109     -0.03451
      8       3.7250     -0.00018
      9       4.4944     -0.00000
     10       4.5506     -0.00000
     11       5.5378     -0.00000
     12       5.9070     -0.00000
     13       6.4250     -0.00000
     14       7.3326     -0.00000
     15       7.9939     -0.00000
     16       8.9627      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4731      1.00000
      2      -5.5543      1.00000
      3      -4.1351      1.00000
      4      -2.2628      1.00000
      5       0.1411      1.00000
      6       2.5099      1.00003
      7       3.4109     -0.03451
      8       3.7250     -0.00018
      9       4.4944     -0.00000
     10       4.5506     -0.00000
     11       5.5379     -0.00000
     12       5.9070     -0.00000
     13       6.4249     -0.00000
     14       7.3324     -0.00000
     15       8.0451     -0.00000
     16       9.1585      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4731      1.00000
      2      -5.5543      1.00000
      3      -4.1351      1.00000
      4      -2.2628      1.00000
      5       0.1411      1.00000
      6       2.5099      1.00003
      7       3.4109     -0.03451
      8       3.7250     -0.00018
      9       4.4944     -0.00000
     10       4.5506     -0.00000
     11       5.5379     -0.00000
     12       5.9070     -0.00000
     13       6.4249     -0.00000
     14       7.3384     -0.00000
     15       8.0820     -0.00000
     16       9.1435      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02005
     10       3.4884     -0.01889
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0732     -0.00000
     16       8.3412     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02005
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.4573     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02004
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3149     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02005
     10       3.4884     -0.01889
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3256     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02005
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3504     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02004
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3254     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9223      1.00000
      2      -0.9137      1.00000
      3      -0.8587      1.00000
      4      -0.0282      1.00000
      5       0.0194      1.00000
      6       0.0284      1.00000
      7       1.0646      1.00000
      8       1.0726      1.00000
      9       1.7829      1.00000
     10       2.6741      1.00195
     11       4.0909     -0.00000
     12       4.0961     -0.00000
     13       5.9803     -0.00000
     14       5.9946     -0.00000
     15       6.0389     -0.00000
     16       8.0363     -0.00000
 Fermi energy:         3.1513206455

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9309      1.00000
      2     -10.0296      1.00000
      3      -8.6192      1.00000
      4      -6.7733      1.00000
      5      -4.3459      1.00000
      6      -1.5867      1.00000
      7       1.5777      1.00000
      8       4.6270     -0.00000
      9       5.4282     -0.00000
     10       7.9340     -0.00000
     11       7.9933     -0.00000
     12      11.9015      0.00000
     13      12.1796      0.00000
     14      16.0460      0.00000
     15      16.1382      0.00000
     16      16.7987      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5601      1.00000
      2      -9.6576      1.00000
      3      -8.2458      1.00000
      4      -6.3961      1.00000
      5      -3.9611      1.00000
      6      -1.2105      1.00000
      7       1.9566      1.00000
      8       4.9503     -0.00000
      9       5.7377     -0.00000
     10       8.2287     -0.00000
     11       8.2831     -0.00000
     12      11.8109      0.00000
     13      12.1471      0.00000
     14      12.2818      0.00000
     15      12.8865      0.00000
     16      13.6979      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5601      1.00000
      2      -9.6576      1.00000
      3      -8.2458      1.00000
      4      -6.3961      1.00000
      5      -3.9611      1.00000
      6      -1.2105      1.00000
      7       1.9566      1.00000
      8       4.9503     -0.00000
      9       5.7377     -0.00000
     10       8.2287     -0.00000
     11       8.2831     -0.00000
     12      11.8109      0.00000
     13      12.1469      0.00000
     14      12.2814      0.00000
     15      12.8864      0.00000
     16      13.7050      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5601      1.00000
      2      -9.6576      1.00000
      3      -8.2458      1.00000
      4      -6.3961      1.00000
      5      -3.9611      1.00000
      6      -1.2105      1.00000
      7       1.9566      1.00000
      8       4.9503     -0.00000
      9       5.7377     -0.00000
     10       8.2287     -0.00000
     11       8.2831     -0.00000
     12      11.8110      0.00000
     13      12.1471      0.00000
     14      12.2817      0.00000
     15      12.8895      0.00000
     16      13.7464      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4474      1.00000
      2      -8.5410      1.00000
      3      -7.1253      1.00000
      4      -5.2643      1.00000
      5      -2.8109      1.00000
      6      -0.0882      1.00000
      7       3.0422      0.89124
      8       5.7838     -0.00000
      9       6.6092     -0.00000
     10       7.2754     -0.00000
     11       7.8948     -0.00000
     12       9.0653      0.00000
     13       9.1836      0.00000
     14       9.4423      0.00000
     15      10.7050      0.00000
     16      12.3557      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4474      1.00000
      2      -8.5410      1.00000
      3      -7.1253      1.00000
      4      -5.2643      1.00000
      5      -2.8109      1.00000
      6      -0.0882      1.00000
      7       3.0422      0.89124
      8       5.7838     -0.00000
      9       6.6092     -0.00000
     10       7.2754     -0.00000
     11       7.8948     -0.00000
     12       9.0653      0.00000
     13       9.1836      0.00000
     14       9.4423      0.00000
     15      10.7050      0.00000
     16      12.2883      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4474      1.00000
      2      -8.5410      1.00000
      3      -7.1253      1.00000
      4      -5.2643      1.00000
      5      -2.8109      1.00000
      6      -0.0882      1.00000
      7       3.0422      0.89123
      8       5.7838     -0.00000
      9       6.6092     -0.00000
     10       7.2754     -0.00000
     11       7.8948     -0.00000
     12       9.0652      0.00000
     13       9.1836      0.00000
     14       9.4423      0.00000
     15      10.7053      0.00000
     16      12.5568      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5896      1.00000
      2      -6.6763      1.00000
      3      -5.2565      1.00000
      4      -3.3848      1.00000
      5      -0.9393      1.00000
      6       1.5764      1.00000
      7       2.5283      1.00005
      8       3.4942     -0.01757
      9       4.7812     -0.00000
     10       5.1124     -0.00000
     11       6.5019     -0.00000
     12       7.6544     -0.00000
     13       8.2301     -0.00000
     14       8.7001      0.00000
     15      10.5306      0.00000
     16      10.8543      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5896      1.00000
      2      -6.6763      1.00000
      3      -5.2565      1.00000
      4      -3.3848      1.00000
      5      -0.9393      1.00000
      6       1.5764      1.00000
      7       2.5283      1.00005
      8       3.4942     -0.01757
      9       4.7811     -0.00000
     10       5.1124     -0.00000
     11       6.5019     -0.00000
     12       7.6544     -0.00000
     13       8.2301     -0.00000
     14       8.7000      0.00000
     15      10.5231      0.00000
     16      10.8368      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5896      1.00000
      2      -6.6763      1.00000
      3      -5.2565      1.00000
      4      -3.3848      1.00000
      5      -0.9393      1.00000
      6       1.5764      1.00000
      7       2.5283      1.00005
      8       3.4942     -0.01757
      9       4.7811     -0.00000
     10       5.1124     -0.00000
     11       6.5019     -0.00000
     12       7.6544     -0.00000
     13       8.2301     -0.00000
     14       8.7000      0.00000
     15      10.5257      0.00000
     16      10.8426      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9789      1.00000
      2      -4.0597      1.00000
      3      -2.6573      1.00000
      4      -1.6329      1.00000
      5      -1.0002      1.00000
      6      -0.6018      1.00000
      7       0.7683      1.00000
      8       1.9887      1.00000
      9       2.7841      1.01330
     10       4.4019     -0.00000
     11       5.0897     -0.00000
     12       7.2335     -0.00000
     13       7.4978     -0.00000
     14       9.6929      0.00000
     15      10.0650      0.00000
     16      10.3611      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9789      1.00000
      2      -4.0597      1.00000
      3      -2.6573      1.00000
      4      -1.6329      1.00000
      5      -1.0002      1.00000
      6      -0.6018      1.00000
      7       0.7683      1.00000
      8       1.9887      1.00000
      9       2.7841      1.01330
     10       4.4019     -0.00000
     11       5.0896     -0.00000
     12       7.2335     -0.00000
     13       7.4978     -0.00000
     14       9.6932      0.00000
     15      10.0485      0.00000
     16      10.3654      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9789      1.00000
      2      -4.0597      1.00000
      3      -2.6573      1.00000
      4      -1.6329      1.00000
      5      -1.0002      1.00000
      6      -0.6018      1.00000
      7       0.7683      1.00000
      8       1.9887      1.00000
      9       2.7841      1.01330
     10       4.4019     -0.00000
     11       5.0897     -0.00000
     12       7.2335     -0.00000
     13       7.4978     -0.00000
     14       9.6945      0.00000
     15      10.0550      0.00000
     16      10.3638      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.9133      1.00000
      3      -7.4989      1.00000
      4      -5.6415      1.00000
      5      -3.1934      1.00000
      6      -0.4602      1.00000
      7       2.6945      1.00294
      8       5.5686     -0.00000
      9       6.3481     -0.00000
     10       8.6966      0.00000
     11       8.7250      0.00000
     12       9.8605      0.00000
     13       9.9445      0.00000
     14      10.3666      0.00000
     15      10.5358      0.00000
     16      11.6125      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.9133      1.00000
      3      -7.4989      1.00000
      4      -5.6415      1.00000
      5      -3.1934      1.00000
      6      -0.4602      1.00000
      7       2.6945      1.00294
      8       5.5686     -0.00000
      9       6.3481     -0.00000
     10       8.6966      0.00000
     11       8.7250      0.00000
     12       9.8605      0.00000
     13       9.9451      0.00000
     14      10.3654      0.00000
     15      10.5356      0.00000
     16      11.6901      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8184      1.00000
      2      -8.9133      1.00000
      3      -7.4989      1.00000
      4      -5.6415      1.00000
      5      -3.1934      1.00000
      6      -0.4602      1.00000
      7       2.6945      1.00294
      8       5.5686     -0.00000
      9       6.3481     -0.00000
     10       8.6966      0.00000
     11       8.7250      0.00000
     12       9.8605      0.00000
     13       9.9451      0.00000
     14      10.3657      0.00000
     15      10.5382      0.00000
     16      11.4046      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1966     -0.00000
     14       8.5753     -0.00000
     15       9.0294      0.00000
     16      10.1879      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6266     -0.00000
     13       8.1975     -0.00000
     14       8.5750     -0.00000
     15       9.0230      0.00000
     16      10.1560      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1961     -0.00000
     14       8.5866     -0.00000
     15       9.2863      0.00000
     16      10.1778      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1961     -0.00000
     14       8.5831     -0.00000
     15       9.6535      0.00000
     16      10.1326      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1969     -0.00000
     14       8.5796     -0.00000
     15       9.2799      0.00000
     16      10.1866      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3335      1.00000
      2      -7.4227      1.00000
      3      -6.0039      1.00000
      4      -4.1340      1.00000
      5      -1.6750      1.00000
      6       1.0042      1.00000
      7       3.9163     -0.00000
      8       5.0770     -0.00000
      9       5.9539     -0.00000
     10       6.8735     -0.00000
     11       7.1803     -0.00000
     12       7.6265     -0.00000
     13       8.1965     -0.00000
     14       8.5879     -0.00000
     15       9.1089      0.00000
     16      10.1847      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96849
      9       3.4794     -0.02099
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2620     -0.00000
     14       8.1354     -0.00000
     15       8.8034      0.00000
     16       9.4434      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96853
      9       3.4794     -0.02100
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2670     -0.00000
     14       8.1645     -0.00000
     15       8.8575      0.00000
     16       9.4299      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96851
      9       3.4794     -0.02100
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2620     -0.00000
     14       8.1359     -0.00000
     15       8.8273      0.00000
     16       9.4468      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96849
      9       3.4794     -0.02100
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2621     -0.00000
     14       8.1365     -0.00000
     15       8.8074      0.00000
     16       9.4380      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96850
      9       3.4794     -0.02100
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2620     -0.00000
     14       8.1356     -0.00000
     15       8.8104      0.00000
     16       9.4564      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0995      1.00000
      2      -5.1806      1.00000
      3      -3.7635      1.00000
      4      -1.9024      1.00000
      5       0.2705      1.00000
      6       0.6870      1.00000
      7       1.6961      1.00000
      8       3.0051      0.96852
      9       3.4794     -0.02100
     10       4.8037     -0.00000
     11       6.0899     -0.00000
     12       6.8196     -0.00000
     13       7.2619     -0.00000
     14       8.1348     -0.00000
     15       8.8176      0.00000
     16       9.4542      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1226      1.00000
      2      -3.1038      1.00000
      3      -2.2028      1.00000
      4      -2.1984      1.00000
      5      -1.0473      1.00000
      6      -0.6499      1.00000
      7       0.8948      1.00000
      8       1.6352      1.00000
      9       3.5998     -0.00334
     10       3.7475     -0.00010
     11       5.7543     -0.00000
     12       6.2263     -0.00000
     13       6.7745     -0.00000
     14       7.6177     -0.00000
     15       8.8447      0.00000
     16       8.9617      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1226      1.00000
      2      -3.1038      1.00000
      3      -2.2028      1.00000
      4      -2.1984      1.00000
      5      -1.0473      1.00000
      6      -0.6499      1.00000
      7       0.8948      1.00000
      8       1.6351      1.00000
      9       3.5998     -0.00334
     10       3.7475     -0.00010
     11       5.7543     -0.00000
     12       6.2263     -0.00000
     13       6.7745     -0.00000
     14       7.6178     -0.00000
     15       8.8471      0.00000
     16       8.8892      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1226      1.00000
      2      -3.1038      1.00000
      3      -2.2028      1.00000
      4      -2.1984      1.00000
      5      -1.0473      1.00000
      6      -0.6499      1.00000
      7       0.8948      1.00000
      8       1.6351      1.00000
      9       3.5998     -0.00334
     10       3.7475     -0.00010
     11       5.7543     -0.00000
     12       6.2263     -0.00000
     13       6.7745     -0.00000
     14       7.6182     -0.00000
     15       8.8601      0.00000
     16       9.2925      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4731      1.00000
      2      -5.5543      1.00000
      3      -4.1351      1.00000
      4      -2.2628      1.00000
      5       0.1411      1.00000
      6       2.5099      1.00003
      7       3.4109     -0.03452
      8       3.7250     -0.00018
      9       4.4944     -0.00000
     10       4.5506     -0.00000
     11       5.5378     -0.00000
     12       5.9070     -0.00000
     13       6.4254     -0.00000
     14       7.3298     -0.00000
     15       7.9922     -0.00000
     16       9.0504      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4731      1.00000
      2      -5.5543      1.00000
      3      -4.1351      1.00000
      4      -2.2628      1.00000
      5       0.1411      1.00000
      6       2.5099      1.00003
      7       3.4109     -0.03451
      8       3.7250     -0.00018
      9       4.4944     -0.00000
     10       4.5506     -0.00000
     11       5.5378     -0.00000
     12       5.9070     -0.00000
     13       6.4249     -0.00000
     14       7.3278     -0.00000
     15       7.9959     -0.00000
     16       9.1093      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4731      1.00000
      2      -5.5543      1.00000
      3      -4.1351      1.00000
      4      -2.2628      1.00000
      5       0.1411      1.00000
      6       2.5099      1.00003
      7       3.4109     -0.03451
      8       3.7250     -0.00018
      9       4.4944     -0.00000
     10       4.5506     -0.00000
     11       5.5378     -0.00000
     12       5.9070     -0.00000
     13       6.4249     -0.00000
     14       7.3429     -0.00000
     15       8.0303     -0.00000
     16       9.0268      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02003
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0736     -0.00000
     16       8.5417     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02004
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3297     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02005
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3525     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02004
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0732     -0.00000
     16       8.3581     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02004
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3666     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -2.9373      1.00000
      3      -1.5468      1.00000
      4      -0.5299      1.00000
      5       0.0903      1.00000
      6       0.4844      1.00000
      7       1.8311      1.00000
      8       2.5306      1.00005
      9       2.9587      1.02005
     10       3.4884     -0.01888
     11       4.1723     -0.00000
     12       5.3004     -0.00000
     13       5.5941     -0.00000
     14       6.4158     -0.00000
     15       7.0731     -0.00000
     16       8.3246     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9223      1.00000
      2      -0.9137      1.00000
      3      -0.8587      1.00000
      4      -0.0282      1.00000
      5       0.0194      1.00000
      6       0.0284      1.00000
      7       1.0646      1.00000
      8       1.0726      1.00000
      9       1.7829      1.00000
     10       2.6741      1.00195
     11       4.0909     -0.00000
     12       4.0961     -0.00000
     13       5.9802     -0.00000
     14       5.9946     -0.00000
     15       6.0389     -0.00000
     16       8.0279     -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
116.163 -62.042  -0.000  -0.076  -0.000   0.000  -0.023   0.000
-62.042  33.136   0.000   0.032   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.087   0.000  -0.000  -0.324  -0.000   0.000
 -0.076   0.032   0.000   1.705  -0.000  -0.000  -0.262   0.000
 -0.000   0.000  -0.000  -0.000   2.087   0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.023   0.014  -0.000  -0.262   0.000   0.000   0.040  -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   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -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    123.9011: real time    124.8528
    FORNL :  cpu time      0.4231: real time      0.4287
    FORCOR:  cpu time      1.9599: real time      1.9722
    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
 -----------------------------------------------------------------------------------------------
   -.118E-04 0.534E-05 0.183E+03   0.402E-13 0.287E-13 -.181E+03   0.111E-04 -.567E-05 -.125E+01
   -.316E-05 0.120E-04 0.917E+02   0.731E-14 0.129E-14 -.917E+02   0.396E-05 -.112E-04 -.398E-01
   0.104E-04 -.788E-05 -.407E+00   -.147E-12 -.826E-13 0.357E+00   -.115E-04 0.819E-05 0.417E-01
   -.538E-05 0.109E-04 -.922E+02   0.136E-12 0.843E-13 0.921E+02   0.803E-05 -.822E-05 0.113E+00
   -.963E-05 0.372E-04 -.182E+03   -.454E-13 -.287E-13 0.181E+03   0.620E-05 -.367E-04 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.224E-04 0.595E-04 -.202E-01   -.971E-14 0.313E-14 0.000E+00   0.178E-04 -.536E-04 -.899E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000002     -0.119526
      0.00000      0.00000      2.34529         0.000002      0.000000      0.006904
      1.42873      0.82488      4.66561        -0.000000     -0.000001     -0.004037
      2.85746      1.64976      6.99070         0.000003      0.000002      0.038482
      0.00000      0.00000      9.35739        -0.000003      0.000000      0.078177
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000004     -0.021222


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80260376 eV

  energy  without entropy=      -13.81334573  energy(sigma->0) =      -13.80618441
 
 d Force = 0.2050498E-02[ 0.124E-02, 0.286E-02]  d Energy = 0.2072716E-02-0.222E-04
 d Force = 0.1964296E+01[ 0.196E+01, 0.197E+01]  d Ewald  = 0.1964300E+01-0.356E-05


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


    POTLOK:  cpu time      1.9600: real time      1.9721


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.369E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2120
 eigenvalue spectrum of G is  3.2120


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


    WAVPRE:  cpu time      0.0062: real time      0.0731
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0504: real time      0.0507
    POTLOK:  cpu time      1.9625: real time      1.9750
    EDDIAG:  cpu time    178.8882: real time    180.4952
    CHARGE:  cpu time      0.1723: real time      0.1739
 writing wavefunctions
     LOOP+:  cpu time   2840.7011: real time   2867.1674


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


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2305: real time      1.2361
    TRIAL :  cpu time    178.7995: real time    180.4500
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    180.9358: real time    182.6006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5478053E-03  (-0.2206760E-02)
 number of electron      15.0000000 magnetization       0.0000068
 augmentation part       -0.0009646 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.86199287
  -exchange      EXHF   =        33.27512548
  -V(xc)+E(xc)   XCENC  =       -83.54799363
  PAW double counting   =    101064.19481627  -100963.23825217
  entropy T*S    EENTRO =         0.01048435
  eigenvalues    EBANDS =       -35.11563055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80205030 eV

  energy without entropy =      -13.81253465  energy(sigma->0) =      -13.80554508
  exchange ACFDT corr.  =         0.00181753  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7298
    SETDIJ:  cpu time      1.2283: real time      1.2341
    TRIAL :  cpu time    178.7493: real time    180.3915
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    180.8768: real time    182.5328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1962843E-03  (-0.3110261E-02)
 number of electron      15.0000000 magnetization       0.0000072
 augmentation part       -0.0009625 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.55355433
  -exchange      EXHF   =        33.27343167
  -V(xc)+E(xc)   XCENC  =       -83.54861122
  PAW double counting   =    101063.60980866  -100962.65324554
  entropy T*S    EENTRO =         0.01045182
  eigenvalues    EBANDS =       -35.42149105
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80185401 eV

  energy without entropy =      -13.81230583  energy(sigma->0) =      -13.80533795
  exchange ACFDT corr.  =         0.00177978  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2304: real time      1.2359
    TRIAL :  cpu time    179.2438: real time    180.8874
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.3724: real time    183.0295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6443302E-03  (-0.1131488E-02)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0009630 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.37264745
  -exchange      EXHF   =        33.27190573
  -V(xc)+E(xc)   XCENC  =       -83.54914949
  PAW double counting   =    101065.77352378  -100964.81697733
  entropy T*S    EENTRO =         0.01045921
  eigenvalues    EBANDS =       -35.60092885
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80249834 eV

  energy without entropy =      -13.81295755  energy(sigma->0) =      -13.80598474
  exchange ACFDT corr.  =         0.00175722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2296: real time      1.2352
    TRIAL :  cpu time    179.1032: real time    180.7525
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.2321: real time    182.8954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4717143E-03  (-0.7168540E-04)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0009651 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.41231656
  -exchange      EXHF   =        33.27156257
  -V(xc)+E(xc)   XCENC  =       -83.54929135
  PAW double counting   =    101072.81852729  -100971.86201148
  entropy T*S    EENTRO =         0.01047698
  eigenvalues    EBANDS =       -35.56122317
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80297006 eV

  energy without entropy =      -13.81344704  energy(sigma->0) =      -13.80646238
  exchange ACFDT corr.  =         0.00175842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2301: real time      1.2357
    TRIAL :  cpu time    179.0101: real time    180.6585
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1728: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    181.1396: real time    182.8022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5031152E-04  (-0.1737849E-03)
 number of electron      15.0000000 magnetization       0.0000071
 augmentation part       -0.0009660 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.49313293
  -exchange      EXHF   =        33.27177240
  -V(xc)+E(xc)   XCENC  =       -83.54923561
  PAW double counting   =    101080.62314830  -100979.66670208
  entropy T*S    EENTRO =         0.01048124
  eigenvalues    EBANDS =       -35.48067087
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80302037 eV

  energy without entropy =      -13.81350160  energy(sigma->0) =      -13.80651411
  exchange ACFDT corr.  =         0.00176646  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7298
    SETDIJ:  cpu time      1.2312: real time      1.2371
    TRIAL :  cpu time    179.1935: real time    180.8414
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.3237: real time    182.9852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5172595E-05  (-0.2254936E-03)
 number of electron      15.0000000 magnetization       0.0000067
 augmentation part       -0.0009647 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.50573570
  -exchange      EXHF   =        33.27200293
  -V(xc)+E(xc)   XCENC  =       -83.54916271
  PAW double counting   =    101088.05313995  -100987.09674848
  entropy T*S    EENTRO =         0.01047468
  eigenvalues    EBANDS =       -35.46831586
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80301520 eV

  energy without entropy =      -13.81348988  energy(sigma->0) =      -13.80650676
  exchange ACFDT corr.  =         0.00176874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2306: real time      1.2362
    TRIAL :  cpu time    179.2226: real time    180.8659
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.3524: real time    183.0093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4889422E-04  (-0.7596474E-04)
 number of electron      15.0000000 magnetization       0.0000063
 augmentation part       -0.0009619 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.48539454
  -exchange      EXHF   =        33.27218708
  -V(xc)+E(xc)   XCENC  =       -83.54910778
  PAW double counting   =    101096.50756091  -100995.55117064
  entropy T*S    EENTRO =         0.01047193
  eigenvalues    EBANDS =       -35.48893725
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80306409 eV

  energy without entropy =      -13.81353602  energy(sigma->0) =      -13.80655473
  exchange ACFDT corr.  =         0.00176635  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2305: real time      1.2360
    TRIAL :  cpu time    179.6415: real time    181.2901
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.7707: real time    183.4328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3316831E-04  (-0.6363819E-05)
 number of electron      15.0000000 magnetization       0.0000059
 augmentation part       -0.0009581 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.48464482
  -exchange      EXHF   =        33.27230272
  -V(xc)+E(xc)   XCENC  =       -83.54906562
  PAW double counting   =    101105.69921329  -101004.74285991
  entropy T*S    EENTRO =         0.01047151
  eigenvalues    EBANDS =       -35.48983829
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80309726 eV

  energy without entropy =      -13.81356877  energy(sigma->0) =      -13.80658776
  exchange ACFDT corr.  =         0.00176471  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2300: real time      1.2357
    TRIAL :  cpu time    179.9635: real time    181.6184
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1731: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    182.0931: real time    183.7617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4851347E-05  (-0.1560424E-04)
 number of electron      15.0000000 magnetization       0.0000056
 augmentation part       -0.0009538 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.50339802
  -exchange      EXHF   =        33.27237387
  -V(xc)+E(xc)   XCENC  =       -83.54903994
  PAW double counting   =    101115.14722184  -101014.19085768
  entropy T*S    EENTRO =         0.01046870
  eigenvalues    EBANDS =       -35.47119713
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80310211 eV

  energy without entropy =      -13.81357081  energy(sigma->0) =      -13.80659168
  exchange ACFDT corr.  =         0.00176382  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2281: real time      1.2339
    TRIAL :  cpu time    179.9779: real time    181.6356
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    182.1047: real time    183.7762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136475E-05  (-0.1775816E-04)
 number of electron      15.0000000 magnetization       0.0000054
 augmentation part       -0.0009496 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.51192307
  -exchange      EXHF   =        33.27235935
  -V(xc)+E(xc)   XCENC  =       -83.54904585
  PAW double counting   =    101123.85712704  -101022.90074232
  entropy T*S    EENTRO =         0.01046355
  eigenvalues    EBANDS =       -35.46267055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80310325 eV

  energy without entropy =      -13.81356680  energy(sigma->0) =      -13.80659110
  exchange ACFDT corr.  =         0.00176163  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2275: real time      1.2331
    TRIAL :  cpu time    179.0787: real time    180.7324
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    177.9667: real time    179.5941
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    359.1719: real time    362.4666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4701433E-05  (-0.6054584E-05)
 number of electron      15.0000000 magnetization       0.0000052
 augmentation part       -0.0009461 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.89993920
  -Hartree energ DENC   =      -700.50210525
  -exchange      EXHF   =        33.27222178
  -V(xc)+E(xc)   XCENC  =       -83.54907446
  PAW double counting   =    101131.39363398  -101030.43724962
  entropy T*S    EENTRO =         0.01045842
  eigenvalues    EBANDS =       -35.47237659
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80310795 eV

  energy without entropy =      -13.81356637  energy(sigma->0) =      -13.80659409
  exchange ACFDT corr.  =         0.00175816  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9956


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8479       2 -69.8694       3 -69.7531       4 -69.8733       5 -69.8394
 
 
 
 E-fermi :   3.1511     XC(G=0):  -5.1211     alpha+bet : -8.9779

 Fermi energy:         3.1510699976

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9252      1.00000
      2     -10.0215      1.00000
      3      -8.6148      1.00000
      4      -6.7739      1.00000
      5      -4.3483      1.00000
      6      -1.5873      1.00000
      7       1.5733      1.00000
      8       4.6212     -0.00000
      9       5.4253     -0.00000
     10       7.9320     -0.00000
     11       7.9897     -0.00000
     12      11.8997      0.00000
     13      12.1771      0.00000
     14      16.0355      0.00000
     15      16.2070      0.00000
     16      16.4292      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5544      1.00000
      2      -9.6494      1.00000
      3      -8.2414      1.00000
      4      -6.3966      1.00000
      5      -3.9635      1.00000
      6      -1.2111      1.00000
      7       1.9523      1.00000
      8       4.9445     -0.00000
      9       5.7348     -0.00000
     10       8.2267     -0.00000
     11       8.2796     -0.00000
     12      11.8147      0.00000
     13      12.1501      0.00000
     14      12.2802      0.00000
     15      12.8916      0.00000
     16      13.7461      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5544      1.00000
      2      -9.6494      1.00000
      3      -8.2414      1.00000
      4      -6.3966      1.00000
      5      -3.9635      1.00000
      6      -1.2111      1.00000
      7       1.9523      1.00000
      8       4.9445     -0.00000
      9       5.7348     -0.00000
     10       8.2267     -0.00000
     11       8.2796     -0.00000
     12      11.8147      0.00000
     13      12.1501      0.00000
     14      12.2801      0.00000
     15      12.8894      0.00000
     16      13.7502      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5544      1.00000
      2      -9.6494      1.00000
      3      -8.2414      1.00000
      4      -6.3966      1.00000
      5      -3.9635      1.00000
      6      -1.2111      1.00000
      7       1.9523      1.00000
      8       4.9445     -0.00000
      9       5.7348     -0.00000
     10       8.2267     -0.00000
     11       8.2796     -0.00000
     12      11.8146      0.00000
     13      12.1501      0.00000
     14      12.2802      0.00000
     15      12.8894      0.00000
     16      13.7023      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4416      1.00000
      2      -8.5328      1.00000
      3      -7.1207      1.00000
      4      -5.2648      1.00000
      5      -2.8133      1.00000
      6      -0.0887      1.00000
      7       3.0382      0.90275
      8       5.7799     -0.00000
      9       6.6068     -0.00000
     10       7.2784     -0.00000
     11       7.9025     -0.00000
     12       9.0660      0.00000
     13       9.1847      0.00000
     14       9.4403      0.00000
     15      10.7053      0.00000
     16      12.4442      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4416      1.00000
      2      -8.5328      1.00000
      3      -7.1207      1.00000
      4      -5.2648      1.00000
      5      -2.8133      1.00000
      6      -0.0887      1.00000
      7       3.0382      0.90275
      8       5.7799     -0.00000
      9       6.6068     -0.00000
     10       7.2784     -0.00000
     11       7.9025     -0.00000
     12       9.0660      0.00000
     13       9.1847      0.00000
     14       9.4403      0.00000
     15      10.7053      0.00000
     16      12.1101      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4416      1.00000
      2      -8.5328      1.00000
      3      -7.1207      1.00000
      4      -5.2648      1.00000
      5      -2.8133      1.00000
      6      -0.0887      1.00000
      7       3.0382      0.90275
      8       5.7799     -0.00000
      9       6.6068     -0.00000
     10       7.2784     -0.00000
     11       7.9025     -0.00000
     12       9.0660      0.00000
     13       9.1847      0.00000
     14       9.4403      0.00000
     15      10.7053      0.00000
     16      12.0696      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5838      1.00000
      2      -6.6679      1.00000
      3      -5.2517      1.00000
      4      -3.3852      1.00000
      5      -0.9414      1.00000
      6       1.5776      1.00000
      7       2.5326      1.00006
      8       3.5015     -0.01636
      9       4.7858     -0.00000
     10       5.1099     -0.00000
     11       6.5018     -0.00000
     12       7.6492     -0.00000
     13       8.2274     -0.00000
     14       8.6985      0.00000
     15      10.5212      0.00000
     16      10.8281      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5838      1.00000
      2      -6.6679      1.00000
      3      -5.2517      1.00000
      4      -3.3852      1.00000
      5      -0.9414      1.00000
      6       1.5776      1.00000
      7       2.5326      1.00006
      8       3.5015     -0.01636
      9       4.7858     -0.00000
     10       5.1099     -0.00000
     11       6.5018     -0.00000
     12       7.6492     -0.00000
     13       8.2274     -0.00000
     14       8.6985      0.00000
     15      10.5187      0.00000
     16      10.8258      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5838      1.00000
      2      -6.6679      1.00000
      3      -5.2517      1.00000
      4      -3.3852      1.00000
      5      -0.9414      1.00000
      6       1.5776      1.00000
      7       2.5326      1.00006
      8       3.5015     -0.01636
      9       4.7859     -0.00000
     10       5.1099     -0.00000
     11       6.5018     -0.00000
     12       7.6492     -0.00000
     13       8.2274     -0.00000
     14       8.6985      0.00000
     15      10.5264      0.00000
     16      10.8509      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9730      1.00000
      2      -4.0511      1.00000
      3      -2.6521      1.00000
      4      -1.6271      1.00000
      5      -0.9964      1.00000
      6      -0.5963      1.00000
      7       0.7720      1.00000
      8       1.9872      1.00000
      9       2.7842      1.01309
     10       4.4019     -0.00000
     11       5.0876     -0.00000
     12       7.2311     -0.00000
     13       7.4968     -0.00000
     14       9.6877      0.00000
     15      10.0449      0.00000
     16      10.3617      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9730      1.00000
      2      -4.0511      1.00000
      3      -2.6521      1.00000
      4      -1.6271      1.00000
      5      -0.9964      1.00000
      6      -0.5963      1.00000
      7       0.7720      1.00000
      8       1.9872      1.00000
      9       2.7842      1.01310
     10       4.4019     -0.00000
     11       5.0876     -0.00000
     12       7.2311     -0.00000
     13       7.4968     -0.00000
     14       9.6867      0.00000
     15      10.0450      0.00000
     16      10.3617      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9730      1.00000
      2      -4.0511      1.00000
      3      -2.6521      1.00000
      4      -1.6271      1.00000
      5      -0.9964      1.00000
      6      -0.5963      1.00000
      7       0.7720      1.00000
      8       1.9872      1.00000
      9       2.7842      1.01310
     10       4.4019     -0.00000
     11       5.0876     -0.00000
     12       7.2311     -0.00000
     13       7.4968     -0.00000
     14       9.6870      0.00000
     15      10.0387      0.00000
     16      10.3582      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8126      1.00000
      2      -8.9051      1.00000
      3      -7.4943      1.00000
      4      -5.6420      1.00000
      5      -3.1958      1.00000
      6      -0.4608      1.00000
      7       2.6903      1.00267
      8       5.5632     -0.00000
      9       6.3453     -0.00000
     10       8.6950      0.00000
     11       8.7243      0.00000
     12       9.8644      0.00000
     13       9.9474      0.00000
     14      10.3730      0.00000
     15      10.5428      0.00000
     16      11.4206      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8126      1.00000
      2      -8.9051      1.00000
      3      -7.4943      1.00000
      4      -5.6420      1.00000
      5      -3.1958      1.00000
      6      -0.4608      1.00000
      7       2.6903      1.00267
      8       5.5632     -0.00000
      9       6.3453     -0.00000
     10       8.6950      0.00000
     11       8.7243      0.00000
     12       9.8644      0.00000
     13       9.9476      0.00000
     14      10.3727      0.00000
     15      10.5430      0.00000
     16      11.4225      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8126      1.00000
      2      -8.9051      1.00000
      3      -7.4943      1.00000
      4      -5.6420      1.00000
      5      -3.1958      1.00000
      6      -0.4608      1.00000
      7       2.6903      1.00267
      8       5.5632     -0.00000
      9       6.3453     -0.00000
     10       8.6950      0.00000
     11       8.7243      0.00000
     12       9.8645      0.00000
     13       9.9488      0.00000
     14      10.3738      0.00000
     15      10.5430      0.00000
     16      11.7876      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6774      1.00000
      6       1.0038      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1994     -0.00000
     14       8.5790     -0.00000
     15       9.0284      0.00000
     16      10.1810      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6774      1.00000
      6       1.0038      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1991     -0.00000
     14       8.5800     -0.00000
     15       9.0359      0.00000
     16      10.1208      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6774      1.00000
      6       1.0038      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1990     -0.00000
     14       8.5794     -0.00000
     15       9.0272      0.00000
     16      10.0433      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6774      1.00000
      6       1.0038      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1992     -0.00000
     14       8.5793     -0.00000
     15       9.0314      0.00000
     16      10.1739      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6774      1.00000
      6       1.0038      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1990     -0.00000
     14       8.5792     -0.00000
     15       9.0830      0.00000
     16      10.0805      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6774      1.00000
      6       1.0038      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1992     -0.00000
     14       8.5814     -0.00000
     15       9.0643      0.00000
     16      10.1118      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96370
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2646     -0.00000
     14       8.1395     -0.00000
     15       8.8019      0.00000
     16       9.4386      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96370
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2644     -0.00000
     14       8.1395     -0.00000
     15       8.8065      0.00000
     16       9.4393      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96370
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2644     -0.00000
     14       8.1422     -0.00000
     15       8.8211      0.00000
     16       9.4494      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96370
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2644     -0.00000
     14       8.1395     -0.00000
     15       8.8098      0.00000
     16       9.4551      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96370
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2645     -0.00000
     14       8.1401     -0.00000
     15       8.8465      0.00000
     16       9.4494      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96370
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2644     -0.00000
     14       8.1398     -0.00000
     15       8.8023      0.00000
     16       9.4539      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1166      1.00000
      2      -3.0978      1.00000
      3      -2.1938      1.00000
      4      -2.1899      1.00000
      5      -1.0413      1.00000
      6      -0.6452      1.00000
      7       0.8945      1.00000
      8       1.6348      1.00000
      9       3.5982     -0.00347
     10       3.7457     -0.00011
     11       5.7560     -0.00000
     12       6.2263     -0.00000
     13       6.7779     -0.00000
     14       7.6240     -0.00000
     15       8.8421      0.00000
     16       8.8815      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1166      1.00000
      2      -3.0978      1.00000
      3      -2.1938      1.00000
      4      -2.1899      1.00000
      5      -1.0413      1.00000
      6      -0.6452      1.00000
      7       0.8945      1.00000
      8       1.6348      1.00000
      9       3.5982     -0.00347
     10       3.7457     -0.00011
     11       5.7560     -0.00000
     12       6.2263     -0.00000
     13       6.7779     -0.00000
     14       7.6240     -0.00000
     15       8.8382      0.00000
     16       8.8855      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1166      1.00000
      2      -3.0978      1.00000
      3      -2.1938      1.00000
      4      -2.1899      1.00000
      5      -1.0413      1.00000
      6      -0.6452      1.00000
      7       0.8945      1.00000
      8       1.6348      1.00000
      9       3.5982     -0.00347
     10       3.7457     -0.00011
     11       5.7560     -0.00000
     12       6.2263     -0.00000
     13       6.7779     -0.00000
     14       7.6240     -0.00000
     15       8.8412      0.00000
     16       8.9159      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4672      1.00000
      2      -5.5458      1.00000
      3      -4.1301      1.00000
      4      -2.2630      1.00000
      5       0.1394      1.00000
      6       2.5120      1.00003
      7       3.4164     -0.03411
      8       3.7291     -0.00017
      9       4.5021     -0.00000
     10       4.5579     -0.00000
     11       5.5436     -0.00000
     12       5.9102     -0.00000
     13       6.4232     -0.00000
     14       7.3278     -0.00000
     15       7.9913     -0.00000
     16       8.8793      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4672      1.00000
      2      -5.5458      1.00000
      3      -4.1301      1.00000
      4      -2.2630      1.00000
      5       0.1394      1.00000
      6       2.5120      1.00003
      7       3.4164     -0.03411
      8       3.7291     -0.00017
      9       4.5021     -0.00000
     10       4.5579     -0.00000
     11       5.5437     -0.00000
     12       5.9102     -0.00000
     13       6.4232     -0.00000
     14       7.3287     -0.00000
     15       8.0187     -0.00000
     16       9.1504      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4672      1.00000
      2      -5.5458      1.00000
      3      -4.1301      1.00000
      4      -2.2630      1.00000
      5       0.1394      1.00000
      6       2.5120      1.00003
      7       3.4164     -0.03411
      8       3.7291     -0.00017
      9       4.5021     -0.00000
     10       4.5579     -0.00000
     11       5.5436     -0.00000
     12       5.9102     -0.00000
     13       6.4232     -0.00000
     14       7.3317     -0.00000
     15       8.0440     -0.00000
     16       9.1315      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01808
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0728     -0.00000
     16       8.3288     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01808
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0728     -0.00000
     16       8.4408     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01807
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0728     -0.00000
     16       8.3102     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01808
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4141     -0.00000
     15       7.0728     -0.00000
     16       8.3178     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01808
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4141     -0.00000
     15       7.0728     -0.00000
     16       8.3345     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01807
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4141     -0.00000
     15       7.0728     -0.00000
     16       8.3168     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9168      1.00000
      2      -0.9068      1.00000
      3      -0.8530      1.00000
      4      -0.0203      1.00000
      5       0.0274      1.00000
      6       0.0394      1.00000
      7       1.0681      1.00000
      8       1.0817      1.00000
      9       1.7862      1.00000
     10       2.6738      1.00189
     11       4.0922     -0.00000
     12       4.0934     -0.00000
     13       5.9767     -0.00000
     14       5.9935     -0.00000
     15       6.0376     -0.00000
     16       8.0329     -0.00000
 Fermi energy:         3.1510699976

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9252      1.00000
      2     -10.0215      1.00000
      3      -8.6148      1.00000
      4      -6.7739      1.00000
      5      -4.3483      1.00000
      6      -1.5872      1.00000
      7       1.5733      1.00000
      8       4.6212     -0.00000
      9       5.4253     -0.00000
     10       7.9320     -0.00000
     11       7.9897     -0.00000
     12      11.8998      0.00000
     13      12.1771      0.00000
     14      16.0423      0.00000
     15      16.1241      0.00000
     16      16.7579      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5544      1.00000
      2      -9.6494      1.00000
      3      -8.2414      1.00000
      4      -6.3966      1.00000
      5      -3.9635      1.00000
      6      -1.2111      1.00000
      7       1.9523      1.00000
      8       4.9445     -0.00000
      9       5.7348     -0.00000
     10       8.2267     -0.00000
     11       8.2796     -0.00000
     12      11.8146      0.00000
     13      12.1501      0.00000
     14      12.2802      0.00000
     15      12.8895      0.00000
     16      13.7023      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5544      1.00000
      2      -9.6494      1.00000
      3      -8.2414      1.00000
      4      -6.3966      1.00000
      5      -3.9635      1.00000
      6      -1.2111      1.00000
      7       1.9523      1.00000
      8       4.9445     -0.00000
      9       5.7348     -0.00000
     10       8.2267     -0.00000
     11       8.2796     -0.00000
     12      11.8146      0.00000
     13      12.1500      0.00000
     14      12.2801      0.00000
     15      12.8895      0.00000
     16      13.7088      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5544      1.00000
      2      -9.6494      1.00000
      3      -8.2414      1.00000
      4      -6.3966      1.00000
      5      -3.9635      1.00000
      6      -1.2111      1.00000
      7       1.9523      1.00000
      8       4.9445     -0.00000
      9       5.7348     -0.00000
     10       8.2267     -0.00000
     11       8.2796     -0.00000
     12      11.8146      0.00000
     13      12.1501      0.00000
     14      12.2801      0.00000
     15      12.8912      0.00000
     16      13.7285      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4416      1.00000
      2      -8.5328      1.00000
      3      -7.1207      1.00000
      4      -5.2648      1.00000
      5      -2.8133      1.00000
      6      -0.0887      1.00000
      7       3.0382      0.90273
      8       5.7799     -0.00000
      9       6.6068     -0.00000
     10       7.2784     -0.00000
     11       7.9025     -0.00000
     12       9.0660      0.00000
     13       9.1847      0.00000
     14       9.4403      0.00000
     15      10.7053      0.00000
     16      12.2396      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4416      1.00000
      2      -8.5328      1.00000
      3      -7.1207      1.00000
      4      -5.2648      1.00000
      5      -2.8133      1.00000
      6      -0.0887      1.00000
      7       3.0382      0.90273
      8       5.7799     -0.00000
      9       6.6068     -0.00000
     10       7.2784     -0.00000
     11       7.9025     -0.00000
     12       9.0660      0.00000
     13       9.1847      0.00000
     14       9.4403      0.00000
     15      10.7053      0.00000
     16      12.2159      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4416      1.00000
      2      -8.5328      1.00000
      3      -7.1207      1.00000
      4      -5.2648      1.00000
      5      -2.8133      1.00000
      6      -0.0887      1.00000
      7       3.0382      0.90273
      8       5.7799     -0.00000
      9       6.6068     -0.00000
     10       7.2784     -0.00000
     11       7.9025     -0.00000
     12       9.0660      0.00000
     13       9.1847      0.00000
     14       9.4403      0.00000
     15      10.7054      0.00000
     16      12.4667      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5838      1.00000
      2      -6.6679      1.00000
      3      -5.2517      1.00000
      4      -3.3852      1.00000
      5      -0.9414      1.00000
      6       1.5776      1.00000
      7       2.5326      1.00006
      8       3.5015     -0.01635
      9       4.7859     -0.00000
     10       5.1099     -0.00000
     11       6.5018     -0.00000
     12       7.6492     -0.00000
     13       8.2274     -0.00000
     14       8.6985      0.00000
     15      10.5268      0.00000
     16      10.8496      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5838      1.00000
      2      -6.6679      1.00000
      3      -5.2517      1.00000
      4      -3.3852      1.00000
      5      -0.9414      1.00000
      6       1.5776      1.00000
      7       2.5326      1.00006
      8       3.5015     -0.01636
      9       4.7858     -0.00000
     10       5.1099     -0.00000
     11       6.5018     -0.00000
     12       7.6492     -0.00000
     13       8.2274     -0.00000
     14       8.6985      0.00000
     15      10.5201      0.00000
     16      10.8329      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5838      1.00000
      2      -6.6679      1.00000
      3      -5.2517      1.00000
      4      -3.3852      1.00000
      5      -0.9414      1.00000
      6       1.5776      1.00000
      7       2.5326      1.00006
      8       3.5015     -0.01636
      9       4.7858     -0.00000
     10       5.1099     -0.00000
     11       6.5018     -0.00000
     12       7.6492     -0.00000
     13       8.2274     -0.00000
     14       8.6985      0.00000
     15      10.5224      0.00000
     16      10.8388      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9730      1.00000
      2      -4.0511      1.00000
      3      -2.6521      1.00000
      4      -1.6271      1.00000
      5      -0.9964      1.00000
      6      -0.5963      1.00000
      7       0.7720      1.00000
      8       1.9873      1.00000
      9       2.7842      1.01309
     10       4.4019     -0.00000
     11       5.0876     -0.00000
     12       7.2311     -0.00000
     13       7.4968     -0.00000
     14       9.6875      0.00000
     15      10.0580      0.00000
     16      10.3582      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9730      1.00000
      2      -4.0511      1.00000
      3      -2.6521      1.00000
      4      -1.6271      1.00000
      5      -0.9964      1.00000
      6      -0.5963      1.00000
      7       0.7720      1.00000
      8       1.9872      1.00000
      9       2.7842      1.01309
     10       4.4019     -0.00000
     11       5.0876     -0.00000
     12       7.2311     -0.00000
     13       7.4968     -0.00000
     14       9.6874      0.00000
     15      10.0457      0.00000
     16      10.3623      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9730      1.00000
      2      -4.0511      1.00000
      3      -2.6521      1.00000
      4      -1.6271      1.00000
      5      -0.9964      1.00000
      6      -0.5963      1.00000
      7       0.7720      1.00000
      8       1.9872      1.00000
      9       2.7842      1.01309
     10       4.4019     -0.00000
     11       5.0876     -0.00000
     12       7.2311     -0.00000
     13       7.4968     -0.00000
     14       9.6875      0.00000
     15      10.0504      0.00000
     16      10.3610      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8126      1.00000
      2      -8.9051      1.00000
      3      -7.4943      1.00000
      4      -5.6420      1.00000
      5      -3.1958      1.00000
      6      -0.4607      1.00000
      7       2.6903      1.00267
      8       5.5632     -0.00000
      9       6.3453     -0.00000
     10       8.6950      0.00000
     11       8.7243      0.00000
     12       9.8644      0.00000
     13       9.9476      0.00000
     14      10.3731      0.00000
     15      10.5429      0.00000
     16      11.5744      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8126      1.00000
      2      -8.9051      1.00000
      3      -7.4943      1.00000
      4      -5.6420      1.00000
      5      -3.1958      1.00000
      6      -0.4607      1.00000
      7       2.6903      1.00267
      8       5.5632     -0.00000
      9       6.3453     -0.00000
     10       8.6950      0.00000
     11       8.7243      0.00000
     12       9.8644      0.00000
     13       9.9479      0.00000
     14      10.3727      0.00000
     15      10.5428      0.00000
     16      11.5888      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8126      1.00000
      2      -8.9051      1.00000
      3      -7.4943      1.00000
      4      -5.6420      1.00000
      5      -3.1958      1.00000
      6      -0.4607      1.00000
      7       2.6903      1.00267
      8       5.5632     -0.00000
      9       6.3453     -0.00000
     10       8.6950      0.00000
     11       8.7243      0.00000
     12       9.8644      0.00000
     13       9.9480      0.00000
     14      10.3728      0.00000
     15      10.5444      0.00000
     16      11.4038      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6773      1.00000
      6       1.0039      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1994     -0.00000
     14       8.5791     -0.00000
     15       9.0299      0.00000
     16      10.1839      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6773      1.00000
      6       1.0039      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1997     -0.00000
     14       8.5791     -0.00000
     15       9.0269      0.00000
     16      10.1476      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6773      1.00000
      6       1.0039      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1992     -0.00000
     14       8.5848     -0.00000
     15       9.1862      0.00000
     16      10.1681      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6773      1.00000
      6       1.0039      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1993     -0.00000
     14       8.5843     -0.00000
     15       9.2594      0.00000
     16      10.1219      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6773      1.00000
      6       1.0039      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1995     -0.00000
     14       8.5814     -0.00000
     15       9.1751      0.00000
     16      10.1825      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3277      1.00000
      2      -7.4144      1.00000
      3      -5.9992      1.00000
      4      -4.1344      1.00000
      5      -1.6773      1.00000
      6       1.0039      1.00000
      7       3.9144     -0.00000
      8       5.0809     -0.00000
      9       5.9616     -0.00000
     10       6.8713     -0.00000
     11       7.1837     -0.00000
     12       7.6243     -0.00000
     13       8.1994     -0.00000
     14       8.5849     -0.00000
     15       9.0781      0.00000
     16      10.1796      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96367
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2644     -0.00000
     14       8.1397     -0.00000
     15       8.7995      0.00000
     16       9.4394      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96369
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2659     -0.00000
     14       8.1478     -0.00000
     15       8.8369      0.00000
     16       9.4270      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96368
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2645     -0.00000
     14       8.1397     -0.00000
     15       8.8151      0.00000
     16       9.4426      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96367
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2645     -0.00000
     14       8.1399     -0.00000
     15       8.8009      0.00000
     16       9.4347      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96368
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2645     -0.00000
     14       8.1397     -0.00000
     15       8.8041      0.00000
     16       9.4514      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0936      1.00000
      2      -5.1721      1.00000
      3      -3.7585      1.00000
      4      -1.9025      1.00000
      5       0.2717      1.00000
      6       0.6918      1.00000
      7       1.7022      1.00000
      8       3.0089      0.96368
      9       3.4806     -0.02091
     10       4.8040     -0.00000
     11       6.0888     -0.00000
     12       6.8206     -0.00000
     13       7.2644     -0.00000
     14       8.1395     -0.00000
     15       8.8046      0.00000
     16       9.4492      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1166      1.00000
      2      -3.0979      1.00000
      3      -2.1938      1.00000
      4      -2.1899      1.00000
      5      -1.0413      1.00000
      6      -0.6452      1.00000
      7       0.8945      1.00000
      8       1.6348      1.00000
      9       3.5983     -0.00347
     10       3.7457     -0.00011
     11       5.7560     -0.00000
     12       6.2263     -0.00000
     13       6.7779     -0.00000
     14       7.6240     -0.00000
     15       8.8426      0.00000
     16       8.9320      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1166      1.00000
      2      -3.0978      1.00000
      3      -2.1938      1.00000
      4      -2.1899      1.00000
      5      -1.0413      1.00000
      6      -0.6452      1.00000
      7       0.8945      1.00000
      8       1.6348      1.00000
      9       3.5982     -0.00347
     10       3.7457     -0.00011
     11       5.7560     -0.00000
     12       6.2263     -0.00000
     13       6.7779     -0.00000
     14       7.6240     -0.00000
     15       8.8432      0.00000
     16       8.8831      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1166      1.00000
      2      -3.0979      1.00000
      3      -2.1938      1.00000
      4      -2.1899      1.00000
      5      -1.0413      1.00000
      6      -0.6452      1.00000
      7       0.8945      1.00000
      8       1.6348      1.00000
      9       3.5982     -0.00347
     10       3.7457     -0.00011
     11       5.7560     -0.00000
     12       6.2263     -0.00000
     13       6.7779     -0.00000
     14       7.6241     -0.00000
     15       8.8632      0.00000
     16       9.2543      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4672      1.00000
      2      -5.5458      1.00000
      3      -4.1301      1.00000
      4      -2.2630      1.00000
      5       0.1394      1.00000
      6       2.5120      1.00003
      7       3.4164     -0.03411
      8       3.7291     -0.00017
      9       4.5021     -0.00000
     10       4.5579     -0.00000
     11       5.5436     -0.00000
     12       5.9102     -0.00000
     13       6.4232     -0.00000
     14       7.3272     -0.00000
     15       7.9908     -0.00000
     16       9.0164      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4672      1.00000
      2      -5.5458      1.00000
      3      -4.1301      1.00000
      4      -2.2630      1.00000
      5       0.1394      1.00000
      6       2.5120      1.00003
      7       3.4164     -0.03411
      8       3.7291     -0.00017
      9       4.5021     -0.00000
     10       4.5579     -0.00000
     11       5.5436     -0.00000
     12       5.9102     -0.00000
     13       6.4232     -0.00000
     14       7.3266     -0.00000
     15       7.9918     -0.00000
     16       9.0895      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4672      1.00000
      2      -5.5458      1.00000
      3      -4.1301      1.00000
      4      -2.2630      1.00000
      5       0.1394      1.00000
      6       2.5120      1.00003
      7       3.4164     -0.03411
      8       3.7291     -0.00017
      9       4.5021     -0.00000
     10       4.5579     -0.00000
     11       5.5436     -0.00000
     12       5.9102     -0.00000
     13       6.4232     -0.00000
     14       7.3321     -0.00000
     15       8.0094     -0.00000
     16       8.9523      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01807
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0730     -0.00000
     16       8.5314     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01807
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0728     -0.00000
     16       8.3203     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01808
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4141     -0.00000
     15       7.0728     -0.00000
     16       8.3353     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01807
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0728     -0.00000
     16       8.3402     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01807
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0728     -0.00000
     16       8.3459     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8551      1.00000
      2      -2.9285      1.00000
      3      -1.5415      1.00000
      4      -0.5240      1.00000
      5       0.0941      1.00000
      6       0.4903      1.00000
      7       1.8348      1.00000
      8       2.5342      1.00006
      9       2.9626      1.01808
     10       3.4920     -0.01842
     11       4.1746     -0.00000
     12       5.3031     -0.00000
     13       5.5945     -0.00000
     14       6.4142     -0.00000
     15       7.0728     -0.00000
     16       8.3171     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9168      1.00000
      2      -0.9068      1.00000
      3      -0.8530      1.00000
      4      -0.0203      1.00000
      5       0.0274      1.00000
      6       0.0394      1.00000
      7       1.0681      1.00000
      8       1.0817      1.00000
      9       1.7862      1.00000
     10       2.6738      1.00189
     11       4.0922     -0.00000
     12       4.0934     -0.00000
     13       5.9767     -0.00000
     14       5.9935     -0.00000
     15       6.0376     -0.00000
     16       8.0264     -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   5.466   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
  8.065  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   5.466   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
116.189 -62.056  -0.000  -0.081  -0.000   0.000  -0.023   0.000
-62.056  33.144   0.000   0.034   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.087  -0.000  -0.000  -0.324   0.000   0.000
 -0.081   0.034  -0.000   1.704  -0.000   0.000  -0.261   0.000
 -0.000   0.000  -0.000  -0.000   2.087   0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.023   0.013   0.000  -0.261   0.000  -0.000   0.040  -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    123.7387: real time    124.6813
    FORNL :  cpu time      0.4243: real time      0.4300
    FORCOR:  cpu time      1.9572: real time      1.9694
    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
 -----------------------------------------------------------------------------------------------
   -.113E-05 0.715E-05 0.182E+03   0.438E-13 0.265E-13 -.181E+03   0.908E-07 -.990E-05 -.125E+01
   -.951E-07 0.875E-05 0.917E+02   0.120E-14 0.456E-14 -.916E+02   0.109E-05 -.466E-05 -.476E-01
   0.320E-05 0.123E-05 -.523E+00   -.144E-12 -.849E-13 0.465E+00   -.447E-05 -.330E-05 0.594E-01
   -.941E-06 0.834E-05 -.922E+02   0.133E-12 0.844E-13 0.921E+02   0.346E-05 -.582E-05 0.117E+00
   -.776E-05 0.313E-05 -.181E+03   -.431E-13 -.274E-13 0.180E+03   0.722E-05 -.266E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.816E-05 0.295E-04 -.102E-01   -.971E-14 0.313E-14 0.284E-13   0.739E-05 -.264E-04 0.289E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.118898
      0.00000      0.00000      2.34637         0.000001      0.000004      0.003822
      1.42873      0.82488      4.66534        -0.000002     -0.000003      0.001317
      2.85746      1.64976      6.99240         0.000002      0.000002      0.043349
      0.00000      0.00000      9.36315        -0.000000      0.000000      0.070409
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000003     -0.007194


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80310795 eV

  energy  without entropy=      -13.81356637  energy(sigma->0) =      -13.80659409
 
 d Force = 0.5041466E-03[ 0.483E-03, 0.525E-03]  d Energy = 0.5041889E-03-0.423E-07
 d Force = 0.1098347E+01[ 0.110E+01, 0.110E+01]  d Ewald  = 0.1098347E+01-0.318E-07


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


    POTLOK:  cpu time      1.9510: real time      1.9631


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.331E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.0059
 eigenvalue spectrum of G is  7.0059


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


    WAVPRE:  cpu time      0.0061: real time      0.0817
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0507: real time      0.0510
    POTLOK:  cpu time      1.9565: real time      1.9689
    EDDIAG:  cpu time    178.5780: real time    180.1952
    CHARGE:  cpu time      0.1728: real time      0.1744
 writing wavefunctions
     LOOP+:  cpu time   2482.7345: real time   2505.7932


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


    POTLOK:  cpu time      0.7244: real time      0.7308
    SETDIJ:  cpu time      1.2283: real time      1.2338
    TRIAL :  cpu time    178.5749: real time    180.2252
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    180.7087: real time    182.3731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6131284E-02  (-0.5828824E-02)
 number of electron      15.0000000 magnetization       0.0000040
 augmentation part       -0.0011440 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -698.03816807
  -exchange      EXHF   =        33.25889298
  -V(xc)+E(xc)   XCENC  =       -83.55346663
  PAW double counting   =    100938.25151270  -100837.29362560
  entropy T*S    EENTRO =         0.00969310
  eigenvalues    EBANDS =       -34.16127847
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79697196 eV

  energy without entropy =      -13.80666506  energy(sigma->0) =      -13.80020299
  exchange ACFDT corr.  =         0.00138339  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7307
    SETDIJ:  cpu time      1.2306: real time      1.2362
    TRIAL :  cpu time    179.2494: real time    180.9061
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    181.3800: real time    183.0505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2684700E-02  (-0.5299659E-02)
 number of electron      15.0000000 magnetization       0.0000052
 augmentation part       -0.0011343 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.97350361
  -exchange      EXHF   =        33.25299495
  -V(xc)+E(xc)   XCENC  =       -83.55554741
  PAW double counting   =    100912.85267253  -100811.89467063
  entropy T*S    EENTRO =         0.00959134
  eigenvalues    EBANDS =       -35.22055429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79965666 eV

  energy without entropy =      -13.80924800  energy(sigma->0) =      -13.80285378
  exchange ACFDT corr.  =         0.00120143  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7302
    SETDIJ:  cpu time      1.2296: real time      1.2353
    TRIAL :  cpu time    180.1929: real time    181.8544
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    182.3203: real time    183.9962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313158E-02  (-0.2426870E-02)
 number of electron      15.0000000 magnetization       0.0000066
 augmentation part       -0.0011359 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.38436578
  -exchange      EXHF   =        33.24843753
  -V(xc)+E(xc)   XCENC  =       -83.55718276
  PAW double counting   =    100903.60121643  -100802.64315329
  entropy T*S    EENTRO =         0.00966182
  eigenvalues    EBANDS =       -35.80577199
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80196982 eV

  energy without entropy =      -13.81163164  energy(sigma->0) =      -13.80519043
  exchange ACFDT corr.  =         0.00109511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2308: real time      1.2364
    TRIAL :  cpu time    179.4869: real time    181.1569
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1733: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    181.6178: real time    183.3013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415292E-02  (-0.7549380E-03)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0011441 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.54622341
  -exchange      EXHF   =        33.24727454
  -V(xc)+E(xc)   XCENC  =       -83.55761764
  PAW double counting   =    100908.94774637  -100807.98981765
  entropy T*S    EENTRO =         0.00974270
  eigenvalues    EBANDS =       -35.64366785
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80338511 eV

  energy without entropy =      -13.81312781  energy(sigma->0) =      -13.80663268
  exchange ACFDT corr.  =         0.00122042  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2321: real time      1.2376
    TRIAL :  cpu time    179.5755: real time    181.2428
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.7062: real time    183.3873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5200713E-03  (-0.5139768E-03)
 number of electron      15.0000000 magnetization       0.0000075
 augmentation part       -0.0011496 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.83695360
  -exchange      EXHF   =        33.24803308
  -V(xc)+E(xc)   XCENC  =       -83.55739551
  PAW double counting   =    100922.42979898  -100821.47213473
  entropy T*S    EENTRO =         0.00975263
  eigenvalues    EBANDS =       -35.35425479
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80390518 eV

  energy without entropy =      -13.81365781  energy(sigma->0) =      -13.80715606
  exchange ACFDT corr.  =         0.00125741  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7301
    SETDIJ:  cpu time      1.2336: real time      1.2393
    TRIAL :  cpu time    180.3521: real time    182.0169
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    182.4855: real time    184.1638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2576335E-03  (-0.3910114E-03)
 number of electron      15.0000000 magnetization       0.0000073
 augmentation part       -0.0011486 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.87393277
  -exchange      EXHF   =        33.24883394
  -V(xc)+E(xc)   XCENC  =       -83.55715304
  PAW double counting   =    100938.70771063  -100837.75016164
  entropy T*S    EENTRO =         0.00973044
  eigenvalues    EBANDS =       -35.31847125
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80416282 eV

  energy without entropy =      -13.81389326  energy(sigma->0) =      -13.80740630
  exchange ACFDT corr.  =         0.00126419  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7295
    SETDIJ:  cpu time      1.2285: real time      1.2342
    TRIAL :  cpu time    179.9883: real time    181.6604
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    182.1150: real time    183.8008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1680029E-03  (-0.1512439E-03)
 number of electron      15.0000000 magnetization       0.0000069
 augmentation part       -0.0011424 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.78457765
  -exchange      EXHF   =        33.24923138
  -V(xc)+E(xc)   XCENC  =       -83.55702205
  PAW double counting   =    100958.78688614  -100857.82942957
  entropy T*S    EENTRO =         0.00972149
  eigenvalues    EBANDS =       -35.40840820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80433082 eV

  energy without entropy =      -13.81405231  energy(sigma->0) =      -13.80757132
  exchange ACFDT corr.  =         0.00125400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7298
    SETDIJ:  cpu time      1.2302: real time      1.2358
    TRIAL :  cpu time    179.9114: real time    181.5819
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    182.0405: real time    183.7247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9214894E-04  (-0.7023868E-04)
 number of electron      15.0000000 magnetization       0.0000067
 augmentation part       -0.0011330 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.77724541
  -exchange      EXHF   =        33.24958599
  -V(xc)+E(xc)   XCENC  =       -83.55690110
  PAW double counting   =    100984.27943862  -100883.32200323
  entropy T*S    EENTRO =         0.00972979
  eigenvalues    EBANDS =       -35.41627804
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80442297 eV

  energy without entropy =      -13.81415275  energy(sigma->0) =      -13.80766623
  exchange ACFDT corr.  =         0.00124895  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2307: real time      1.2362
    TRIAL :  cpu time    179.4818: real time    181.1585
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1734: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time    181.6123: real time    183.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5530262E-04  (-0.5141482E-04)
 number of electron      15.0000000 magnetization       0.0000065
 augmentation part       -0.0011219 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.84241549
  -exchange      EXHF   =        33.24978937
  -V(xc)+E(xc)   XCENC  =       -83.55682753
  PAW double counting   =    101011.12093637  -100910.16346312
  entropy T*S    EENTRO =         0.00973210
  eigenvalues    EBANDS =       -35.35148636
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80447827 eV

  energy without entropy =      -13.81421037  energy(sigma->0) =      -13.80772230
  exchange ACFDT corr.  =         0.00125033  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2297: real time      1.2352
    TRIAL :  cpu time    180.6302: real time    182.3061
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1727: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    182.7588: real time    184.4484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2929528E-04  (-0.3663724E-04)
 number of electron      15.0000000 magnetization       0.0000063
 augmentation part       -0.0011110 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.87216985
  -exchange      EXHF   =        33.24970741
  -V(xc)+E(xc)   XCENC  =       -83.55685277
  PAW double counting   =    101035.63511602  -100934.67765100
  entropy T*S    EENTRO =         0.00972117
  eigenvalues    EBANDS =       -35.32164817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80450757 eV

  energy without entropy =      -13.81422874  energy(sigma->0) =      -13.80774796
  exchange ACFDT corr.  =         0.00124801  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7295
    SETDIJ:  cpu time      1.2310: real time      1.2366
    TRIAL :  cpu time    179.8793: real time    181.5434
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.0087: real time    183.6863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015244E-04  (-0.1648048E-04)
 number of electron      15.0000000 magnetization       0.0000060
 augmentation part       -0.0011018 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.84013810
  -exchange      EXHF   =        33.24947468
  -V(xc)+E(xc)   XCENC  =       -83.55693532
  PAW double counting   =    101056.19470246  -100955.23719654
  entropy T*S    EENTRO =         0.00971050
  eigenvalues    EBANDS =       -35.35341477
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80452772 eV

  energy without entropy =      -13.81423822  energy(sigma->0) =      -13.80776455
  exchange ACFDT corr.  =         0.00123982  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2322: real time      1.2379
    TRIAL :  cpu time    179.0422: real time    180.7111
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.1731: real time    182.8557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064640E-04  (-0.5585234E-05)
 number of electron      15.0000000 magnetization       0.0000057
 augmentation part       -0.0010948 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.80238890
  -exchange      EXHF   =        33.24929849
  -V(xc)+E(xc)   XCENC  =       -83.55699724
  PAW double counting   =    101072.92049737  -100971.96296745
  entropy T*S    EENTRO =         0.00970781
  eigenvalues    EBANDS =       -35.39094984
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80453837 eV

  energy without entropy =      -13.81424617  energy(sigma->0) =      -13.80777430
  exchange ACFDT corr.  =         0.00123228  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7296
    SETDIJ:  cpu time      1.2304: real time      1.2365
    TRIAL :  cpu time    178.8451: real time    180.5150
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.5671: real time    180.1840
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    359.5409: real time    362.8419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4258633E-05  (-0.3815223E-05)
 number of electron      15.0000000 magnetization       0.0000055
 augmentation part       -0.0010896 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.14787445
  -Hartree energ DENC   =      -696.79975659
  -exchange      EXHF   =        33.24937919
  -V(xc)+E(xc)   XCENC  =       -83.55700192
  PAW double counting   =    101087.03194977  -100986.07441823
  entropy T*S    EENTRO =         0.00970970
  eigenvalues    EBANDS =       -35.39357598
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80454262 eV

  energy without entropy =      -13.81425233  energy(sigma->0) =      -13.80777919
  exchange ACFDT corr.  =         0.00122932  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9308


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8390       2 -69.8602       3 -69.7590       4 -69.8853       5 -69.8498
 
 
 
 E-fermi :   3.1514     XC(G=0):  -5.1241     alpha+bet : -8.9779

 Fermi energy:         3.1513810255

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9147      1.00000
      2     -10.0053      1.00000
      3      -8.6067      1.00000
      4      -6.7786      1.00000
      5      -4.3607      1.00000
      6      -1.5924      1.00000
      7       1.5546      1.00000
      8       4.6035     -0.00000
      9       5.4232     -0.00000
     10       7.9298     -0.00000
     11       7.9802     -0.00000
     12      11.8966      0.00000
     13      12.1699      0.00000
     14      16.0422      0.00000
     15      16.1760      0.00000
     16      16.3395      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5439      1.00000
      2      -9.6333      1.00000
      3      -8.2332      1.00000
      4      -6.4013      1.00000
      5      -3.9760      1.00000
      6      -1.2162      1.00000
      7       1.9336      1.00000
      8       4.9271     -0.00000
      9       5.7327     -0.00000
     10       8.2246     -0.00000
     11       8.2706     -0.00000
     12      11.8220      0.00000
     13      12.1550      0.00000
     14      12.2763      0.00000
     15      12.8952      0.00000
     16      13.7474      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5439      1.00000
      2      -9.6333      1.00000
      3      -8.2332      1.00000
      4      -6.4013      1.00000
      5      -3.9760      1.00000
      6      -1.2162      1.00000
      7       1.9336      1.00000
      8       4.9271     -0.00000
      9       5.7327     -0.00000
     10       8.2246     -0.00000
     11       8.2706     -0.00000
     12      11.8220      0.00000
     13      12.1550      0.00000
     14      12.2763      0.00000
     15      12.8939      0.00000
     16      13.7577      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5439      1.00000
      2      -9.6333      1.00000
      3      -8.2332      1.00000
      4      -6.4013      1.00000
      5      -3.9760      1.00000
      6      -1.2162      1.00000
      7       1.9336      1.00000
      8       4.9271     -0.00000
      9       5.7327     -0.00000
     10       8.2246     -0.00000
     11       8.2706     -0.00000
     12      11.8219      0.00000
     13      12.1550      0.00000
     14      12.2763      0.00000
     15      12.8938      0.00000
     16      13.7108      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4310      1.00000
      2      -8.5163      1.00000
      3      -7.1122      1.00000
      4      -5.2693      1.00000
      5      -2.8256      1.00000
      6      -0.0937      1.00000
      7       3.0208      0.93874
      8       5.7671     -0.00000
      9       6.6051     -0.00000
     10       7.2842     -0.00000
     11       7.9169     -0.00000
     12       9.0656      0.00000
     13       9.1891      0.00000
     14       9.4343      0.00000
     15      10.7026      0.00000
     16      12.3606      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4310      1.00000
      2      -8.5163      1.00000
      3      -7.1122      1.00000
      4      -5.2693      1.00000
      5      -2.8256      1.00000
      6      -0.0937      1.00000
      7       3.0208      0.93874
      8       5.7671     -0.00000
      9       6.6051     -0.00000
     10       7.2842     -0.00000
     11       7.9169     -0.00000
     12       9.0656      0.00000
     13       9.1891      0.00000
     14       9.4343      0.00000
     15      10.7026      0.00000
     16      12.0988      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4310      1.00000
      2      -8.5163      1.00000
      3      -7.1122      1.00000
      4      -5.2693      1.00000
      5      -2.8256      1.00000
      6      -0.0937      1.00000
      7       3.0208      0.93874
      8       5.7671     -0.00000
      9       6.6051     -0.00000
     10       7.2842     -0.00000
     11       7.9169     -0.00000
     12       9.0656      0.00000
     13       9.1891      0.00000
     14       9.4343      0.00000
     15      10.7026      0.00000
     16      12.0704      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5729      1.00000
      2      -6.6510      1.00000
      3      -5.2426      1.00000
      4      -3.3891      1.00000
      5      -0.9528      1.00000
      6       1.5767      1.00000
      7       2.5400      1.00007
      8       3.5163     -0.01318
      9       4.7947     -0.00000
     10       5.0959     -0.00000
     11       6.4985     -0.00000
     12       7.6334     -0.00000
     13       8.2256     -0.00000
     14       8.6887      0.00000
     15      10.5165      0.00000
     16      10.8212      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5729      1.00000
      2      -6.6510      1.00000
      3      -5.2426      1.00000
      4      -3.3891      1.00000
      5      -0.9528      1.00000
      6       1.5767      1.00000
      7       2.5400      1.00007
      8       3.5163     -0.01318
      9       4.7947     -0.00000
     10       5.0959     -0.00000
     11       6.4985     -0.00000
     12       7.6334     -0.00000
     13       8.2256     -0.00000
     14       8.6887      0.00000
     15      10.5144      0.00000
     16      10.8179      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5729      1.00000
      2      -6.6510      1.00000
      3      -5.2426      1.00000
      4      -3.3891      1.00000
      5      -0.9528      1.00000
      6       1.5767      1.00000
      7       2.5400      1.00007
      8       3.5163     -0.01318
      9       4.7947     -0.00000
     10       5.0959     -0.00000
     11       6.4985     -0.00000
     12       7.6334     -0.00000
     13       8.2256     -0.00000
     14       8.6887      0.00000
     15      10.5212      0.00000
     16      10.8440      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9619      1.00000
      2      -4.0335      1.00000
      3      -2.6419      1.00000
      4      -1.6161      1.00000
      5      -0.9912      1.00000
      6      -0.5858      1.00000
      7       0.7785      1.00000
      8       1.9788      1.00000
      9       2.7801      1.01263
     10       4.3981     -0.00000
     11       5.0764     -0.00000
     12       7.2194     -0.00000
     13       7.4896     -0.00000
     14       9.6723      0.00000
     15      10.0364      0.00000
     16      10.3596      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9619      1.00000
      2      -4.0335      1.00000
      3      -2.6419      1.00000
      4      -1.6161      1.00000
      5      -0.9912      1.00000
      6      -0.5858      1.00000
      7       0.7785      1.00000
      8       1.9788      1.00000
      9       2.7801      1.01263
     10       4.3981     -0.00000
     11       5.0764     -0.00000
     12       7.2194     -0.00000
     13       7.4896     -0.00000
     14       9.6717      0.00000
     15      10.0363      0.00000
     16      10.3598      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9619      1.00000
      2      -4.0335      1.00000
      3      -2.6419      1.00000
      4      -1.6161      1.00000
      5      -0.9912      1.00000
      6      -0.5858      1.00000
      7       0.7785      1.00000
      8       1.9788      1.00000
      9       2.7801      1.01263
     10       4.3981     -0.00000
     11       5.0764     -0.00000
     12       7.2194     -0.00000
     13       7.4896     -0.00000
     14       9.6717      0.00000
     15      10.0321      0.00000
     16      10.3565      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8020      1.00000
      2      -8.8888      1.00000
      3      -7.4859      1.00000
      4      -5.6465      1.00000
      5      -3.2082      1.00000
      6      -0.4658      1.00000
      7       2.6722      1.00189
      8       5.5468     -0.00000
      9       6.3433     -0.00000
     10       8.6904      0.00000
     11       8.7249      0.00000
     12       9.8695      0.00000
     13       9.9530      0.00000
     14      10.3875      0.00000
     15      10.5586      0.00000
     16      11.4194      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8020      1.00000
      2      -8.8888      1.00000
      3      -7.4859      1.00000
      4      -5.6465      1.00000
      5      -3.2082      1.00000
      6      -0.4658      1.00000
      7       2.6722      1.00189
      8       5.5468     -0.00000
      9       6.3433     -0.00000
     10       8.6904      0.00000
     11       8.7249      0.00000
     12       9.8695      0.00000
     13       9.9531      0.00000
     14      10.3874      0.00000
     15      10.5587      0.00000
     16      11.4156      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8020      1.00000
      2      -8.8888      1.00000
      3      -7.4859      1.00000
      4      -5.6465      1.00000
      5      -3.2082      1.00000
      6      -0.4658      1.00000
      7       2.6722      1.00189
      8       5.5468     -0.00000
      9       6.3433     -0.00000
     10       8.6904      0.00000
     11       8.7249      0.00000
     12       9.8695      0.00000
     13       9.9536      0.00000
     14      10.3879      0.00000
     15      10.5588      0.00000
     16      11.7131      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2051     -0.00000
     14       8.5858     -0.00000
     15       9.0338      0.00000
     16      10.1757      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2049     -0.00000
     14       8.5861     -0.00000
     15       9.0346      0.00000
     16      10.1036      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2049     -0.00000
     14       8.5859     -0.00000
     15       9.0333      0.00000
     16      10.0247      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2050     -0.00000
     14       8.5858     -0.00000
     15       9.0344      0.00000
     16      10.1554      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2049     -0.00000
     14       8.5858     -0.00000
     15       9.0523      0.00000
     16      10.0693      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2050     -0.00000
     14       8.5864     -0.00000
     15       9.0469      0.00000
     16      10.0914      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94845
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1473     -0.00000
     15       8.7895      0.00000
     16       9.4335      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94844
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1473     -0.00000
     15       8.7930      0.00000
     16       9.4352      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94844
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1476     -0.00000
     15       8.8006      0.00000
     16       9.4441      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94845
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1473     -0.00000
     15       8.7941      0.00000
     16       9.4497      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94845
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1474     -0.00000
     15       8.8182      0.00000
     16       9.4421      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94844
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1474     -0.00000
     15       8.7899      0.00000
     16       9.4487      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1051      1.00000
      2      -3.0870      1.00000
      3      -2.1757      1.00000
      4      -2.1723      1.00000
      5      -1.0297      1.00000
      6      -0.6359      1.00000
      7       0.8913      1.00000
      8       1.6308      1.00000
      9       3.5895     -0.00403
     10       3.7338     -0.00014
     11       5.7569     -0.00000
     12       6.2221     -0.00000
     13       6.7836     -0.00000
     14       7.6366     -0.00000
     15       8.8253      0.00000
     16       8.8825      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1051      1.00000
      2      -3.0870      1.00000
      3      -2.1757      1.00000
      4      -2.1723      1.00000
      5      -1.0297      1.00000
      6      -0.6359      1.00000
      7       0.8913      1.00000
      8       1.6308      1.00000
      9       3.5895     -0.00403
     10       3.7337     -0.00014
     11       5.7569     -0.00000
     12       6.2221     -0.00000
     13       6.7836     -0.00000
     14       7.6366     -0.00000
     15       8.8236      0.00000
     16       8.8844      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1051      1.00000
      2      -3.0870      1.00000
      3      -2.1757      1.00000
      4      -2.1723      1.00000
      5      -1.0297      1.00000
      6      -0.6359      1.00000
      7       0.8913      1.00000
      8       1.6308      1.00000
      9       3.5895     -0.00403
     10       3.7337     -0.00014
     11       5.7569     -0.00000
     12       6.2221     -0.00000
     13       6.7836     -0.00000
     14       7.6366     -0.00000
     15       8.8256      0.00000
     16       8.9051      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4563      1.00000
      2      -5.5286      1.00000
      3      -4.1207      1.00000
      4      -2.2667      1.00000
      5       0.1287      1.00000
      6       2.5135      1.00003
      7       3.4260     -0.03222
      8       3.7367     -0.00013
      9       4.5187     -0.00000
     10       4.5715     -0.00000
     11       5.5547     -0.00000
     12       5.9160     -0.00000
     13       6.4105     -0.00000
     14       7.3235     -0.00000
     15       7.9854     -0.00000
     16       8.7946      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4563      1.00000
      2      -5.5286      1.00000
      3      -4.1207      1.00000
      4      -2.2667      1.00000
      5       0.1287      1.00000
      6       2.5135      1.00003
      7       3.4260     -0.03222
      8       3.7367     -0.00013
      9       4.5187     -0.00000
     10       4.5715     -0.00000
     11       5.5547     -0.00000
     12       5.9160     -0.00000
     13       6.4105     -0.00000
     14       7.3240     -0.00000
     15       7.9943     -0.00000
     16       9.1398      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4563      1.00000
      2      -5.5286      1.00000
      3      -4.1207      1.00000
      4      -2.2667      1.00000
      5       0.1287      1.00000
      6       2.5135      1.00003
      7       3.4260     -0.03222
      8       3.7367     -0.00013
      9       4.5187     -0.00000
     10       4.5715     -0.00000
     11       5.5547     -0.00000
     12       5.9160     -0.00000
     13       6.4105     -0.00000
     14       7.3250     -0.00000
     15       8.0071     -0.00000
     16       9.1141      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01215
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3092     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01214
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.4159     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01214
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.2973     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01215
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3017     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01215
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3127     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01214
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3010     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9046      1.00000
      2      -0.8952      1.00000
      3      -0.8425      1.00000
      4      -0.0053      1.00000
      5       0.0462      1.00000
      6       0.0607      1.00000
      7       1.0763      1.00000
      8       1.0974      1.00000
      9       1.7929      1.00000
     10       2.6714      1.00183
     11       4.0851     -0.00000
     12       4.0905     -0.00000
     13       5.9611     -0.00000
     14       5.9876     -0.00000
     15       6.0253     -0.00000
     16       8.0280     -0.00000
 Fermi energy:         3.1513810255

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9147      1.00000
      2     -10.0053      1.00000
      3      -8.6067      1.00000
      4      -6.7786      1.00000
      5      -4.3607      1.00000
      6      -1.5924      1.00000
      7       1.5546      1.00000
      8       4.6035     -0.00000
      9       5.4232     -0.00000
     10       7.9298     -0.00000
     11       7.9802     -0.00000
     12      11.8966      0.00000
     13      12.1699      0.00000
     14      16.0450      0.00000
     15      16.1069      0.00000
     16      16.7044      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5439      1.00000
      2      -9.6333      1.00000
      3      -8.2332      1.00000
      4      -6.4013      1.00000
      5      -3.9760      1.00000
      6      -1.2162      1.00000
      7       1.9336      1.00000
      8       4.9271     -0.00000
      9       5.7327     -0.00000
     10       8.2246     -0.00000
     11       8.2706     -0.00000
     12      11.8219      0.00000
     13      12.1550      0.00000
     14      12.2763      0.00000
     15      12.8939      0.00000
     16      13.7107      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5439      1.00000
      2      -9.6333      1.00000
      3      -8.2332      1.00000
      4      -6.4013      1.00000
      5      -3.9760      1.00000
      6      -1.2162      1.00000
      7       1.9336      1.00000
      8       4.9271     -0.00000
      9       5.7327     -0.00000
     10       8.2246     -0.00000
     11       8.2706     -0.00000
     12      11.8219      0.00000
     13      12.1550      0.00000
     14      12.2763      0.00000
     15      12.8939      0.00000
     16      13.7167      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5439      1.00000
      2      -9.6333      1.00000
      3      -8.2332      1.00000
      4      -6.4013      1.00000
      5      -3.9760      1.00000
      6      -1.2162      1.00000
      7       1.9336      1.00000
      8       4.9271     -0.00000
      9       5.7327     -0.00000
     10       8.2246     -0.00000
     11       8.2706     -0.00000
     12      11.8219      0.00000
     13      12.1550      0.00000
     14      12.2763      0.00000
     15      12.8948      0.00000
     16      13.7237      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4310      1.00000
      2      -8.5163      1.00000
      3      -7.1122      1.00000
      4      -5.2693      1.00000
      5      -2.8256      1.00000
      6      -0.0937      1.00000
      7       3.0208      0.93872
      8       5.7671     -0.00000
      9       6.6051     -0.00000
     10       7.2843     -0.00000
     11       7.9169     -0.00000
     12       9.0656      0.00000
     13       9.1891      0.00000
     14       9.4343      0.00000
     15      10.7026      0.00000
     16      12.1828      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4310      1.00000
      2      -8.5163      1.00000
      3      -7.1122      1.00000
      4      -5.2693      1.00000
      5      -2.8256      1.00000
      6      -0.0937      1.00000
      7       3.0208      0.93871
      8       5.7671     -0.00000
      9       6.6051     -0.00000
     10       7.2842     -0.00000
     11       7.9169     -0.00000
     12       9.0656      0.00000
     13       9.1891      0.00000
     14       9.4343      0.00000
     15      10.7026      0.00000
     16      12.1730      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4310      1.00000
      2      -8.5163      1.00000
      3      -7.1122      1.00000
      4      -5.2693      1.00000
      5      -2.8256      1.00000
      6      -0.0937      1.00000
      7       3.0208      0.93871
      8       5.7671     -0.00000
      9       6.6051     -0.00000
     10       7.2843     -0.00000
     11       7.9169     -0.00000
     12       9.0656      0.00000
     13       9.1891      0.00000
     14       9.4343      0.00000
     15      10.7026      0.00000
     16      12.3477      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5729      1.00000
      2      -6.6510      1.00000
      3      -5.2426      1.00000
      4      -3.3891      1.00000
      5      -0.9528      1.00000
      6       1.5767      1.00000
      7       2.5400      1.00007
      8       3.5163     -0.01318
      9       4.7947     -0.00000
     10       5.0959     -0.00000
     11       6.4985     -0.00000
     12       7.6334     -0.00000
     13       8.2256     -0.00000
     14       8.6887      0.00000
     15      10.5220      0.00000
     16      10.8411      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5729      1.00000
      2      -6.6510      1.00000
      3      -5.2426      1.00000
      4      -3.3891      1.00000
      5      -0.9528      1.00000
      6       1.5767      1.00000
      7       2.5400      1.00007
      8       3.5163     -0.01318
      9       4.7947     -0.00000
     10       5.0959     -0.00000
     11       6.4985     -0.00000
     12       7.6334     -0.00000
     13       8.2256     -0.00000
     14       8.6887      0.00000
     15      10.5161      0.00000
     16      10.8249      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5729      1.00000
      2      -6.6510      1.00000
      3      -5.2426      1.00000
      4      -3.3891      1.00000
      5      -0.9528      1.00000
      6       1.5767      1.00000
      7       2.5400      1.00007
      8       3.5163     -0.01318
      9       4.7947     -0.00000
     10       5.0959     -0.00000
     11       6.4985     -0.00000
     12       7.6334     -0.00000
     13       8.2256     -0.00000
     14       8.6887      0.00000
     15      10.5177      0.00000
     16      10.8313      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9619      1.00000
      2      -4.0336      1.00000
      3      -2.6419      1.00000
      4      -1.6161      1.00000
      5      -0.9912      1.00000
      6      -0.5858      1.00000
      7       0.7785      1.00000
      8       1.9789      1.00000
      9       2.7801      1.01263
     10       4.3982     -0.00000
     11       5.0764     -0.00000
     12       7.2194     -0.00000
     13       7.4896     -0.00000
     14       9.6721      0.00000
     15      10.0476      0.00000
     16      10.3566      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9619      1.00000
      2      -4.0335      1.00000
      3      -2.6419      1.00000
      4      -1.6161      1.00000
      5      -0.9912      1.00000
      6      -0.5858      1.00000
      7       0.7785      1.00000
      8       1.9789      1.00000
      9       2.7801      1.01263
     10       4.3982     -0.00000
     11       5.0764     -0.00000
     12       7.2194     -0.00000
     13       7.4896     -0.00000
     14       9.6721      0.00000
     15      10.0378      0.00000
     16      10.3602      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9619      1.00000
      2      -4.0335      1.00000
      3      -2.6419      1.00000
      4      -1.6161      1.00000
      5      -0.9912      1.00000
      6      -0.5858      1.00000
      7       0.7785      1.00000
      8       1.9789      1.00000
      9       2.7801      1.01263
     10       4.3982     -0.00000
     11       5.0764     -0.00000
     12       7.2194     -0.00000
     13       7.4896     -0.00000
     14       9.6718      0.00000
     15      10.0416      0.00000
     16      10.3591      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8020      1.00000
      2      -8.8888      1.00000
      3      -7.4859      1.00000
      4      -5.6465      1.00000
      5      -3.2082      1.00000
      6      -0.4658      1.00000
      7       2.6722      1.00189
      8       5.5468     -0.00000
      9       6.3433     -0.00000
     10       8.6904      0.00000
     11       8.7249      0.00000
     12       9.8695      0.00000
     13       9.9530      0.00000
     14      10.3876      0.00000
     15      10.5587      0.00000
     16      11.5302      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8020      1.00000
      2      -8.8888      1.00000
      3      -7.4859      1.00000
      4      -5.6465      1.00000
      5      -3.2082      1.00000
      6      -0.4658      1.00000
      7       2.6722      1.00189
      8       5.5468     -0.00000
      9       6.3433     -0.00000
     10       8.6904      0.00000
     11       8.7249      0.00000
     12       9.8695      0.00000
     13       9.9531      0.00000
     14      10.3874      0.00000
     15      10.5586      0.00000
     16      11.5070      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8020      1.00000
      2      -8.8888      1.00000
      3      -7.4859      1.00000
      4      -5.6465      1.00000
      5      -3.2082      1.00000
      6      -0.4658      1.00000
      7       2.6722      1.00189
      8       5.5468     -0.00000
      9       6.3433     -0.00000
     10       8.6904      0.00000
     11       8.7249      0.00000
     12       9.8695      0.00000
     13       9.9532      0.00000
     14      10.3874      0.00000
     15      10.5594      0.00000
     16      11.4088      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2051     -0.00000
     14       8.5858     -0.00000
     15       9.0344      0.00000
     16      10.1781      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6231     -0.00000
     13       8.2051     -0.00000
     14       8.5858     -0.00000
     15       9.0332      0.00000
     16      10.1349      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2050     -0.00000
     14       8.5879     -0.00000
     15       9.1220      0.00000
     16      10.1553      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2050     -0.00000
     14       8.5879     -0.00000
     15       9.0564      0.00000
     16      10.1088      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2051     -0.00000
     14       8.5867     -0.00000
     15       9.0891      0.00000
     16      10.1760      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3169      1.00000
      2      -7.3977      1.00000
      3      -5.9904      1.00000
      4      -4.1387      1.00000
      5      -1.6894      1.00000
      6       0.9994      1.00000
      7       3.9034     -0.00000
      8       5.0870     -0.00000
      9       5.9761     -0.00000
     10       6.8623     -0.00000
     11       7.1898     -0.00000
     12       7.6230     -0.00000
     13       8.2051     -0.00000
     14       8.5877     -0.00000
     15       9.0528      0.00000
     16      10.1721      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94840
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1474     -0.00000
     15       8.7886      0.00000
     16       9.4352      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94844
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2670     -0.00000
     14       8.1478     -0.00000
     15       8.8125      0.00000
     16       9.4233      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94843
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2668     -0.00000
     14       8.1473     -0.00000
     15       8.7970      0.00000
     16       9.4376      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94840
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2668     -0.00000
     14       8.1474     -0.00000
     15       8.7892      0.00000
     16       9.4311      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94842
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1474     -0.00000
     15       8.7919      0.00000
     16       9.4462      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0826      1.00000
      2      -5.1548      1.00000
      3      -3.7489      1.00000
      4      -1.9059      1.00000
      5       0.2690      1.00000
      6       0.6999      1.00000
      7       1.7136      1.00000
      8       3.0165      0.94843
      9       3.4793     -0.02088
     10       4.8012     -0.00000
     11       6.0803     -0.00000
     12       6.8175     -0.00000
     13       7.2667     -0.00000
     14       8.1473     -0.00000
     15       8.7908      0.00000
     16       9.4440      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1051      1.00000
      2      -3.0870      1.00000
      3      -2.1757      1.00000
      4      -2.1723      1.00000
      5      -1.0297      1.00000
      6      -0.6359      1.00000
      7       0.8913      1.00000
      8       1.6308      1.00000
      9       3.5895     -0.00403
     10       3.7338     -0.00014
     11       5.7569     -0.00000
     12       6.2221     -0.00000
     13       6.7836     -0.00000
     14       7.6366     -0.00000
     15       8.8298      0.00000
     16       8.9136      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1051      1.00000
      2      -3.0870      1.00000
      3      -2.1757      1.00000
      4      -2.1723      1.00000
      5      -1.0297      1.00000
      6      -0.6359      1.00000
      7       0.8913      1.00000
      8       1.6308      1.00000
      9       3.5895     -0.00403
     10       3.7338     -0.00014
     11       5.7569     -0.00000
     12       6.2221     -0.00000
     13       6.7836     -0.00000
     14       7.6366     -0.00000
     15       8.8274      0.00000
     16       8.8826      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1051      1.00000
      2      -3.0870      1.00000
      3      -2.1757      1.00000
      4      -2.1723      1.00000
      5      -1.0297      1.00000
      6      -0.6359      1.00000
      7       0.8913      1.00000
      8       1.6308      1.00000
      9       3.5895     -0.00403
     10       3.7338     -0.00014
     11       5.7569     -0.00000
     12       6.2221     -0.00000
     13       6.7836     -0.00000
     14       7.6366     -0.00000
     15       8.8682      0.00000
     16       9.1784      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4563      1.00000
      2      -5.5286      1.00000
      3      -4.1207      1.00000
      4      -2.2667      1.00000
      5       0.1287      1.00000
      6       2.5135      1.00003
      7       3.4260     -0.03222
      8       3.7367     -0.00013
      9       4.5187     -0.00000
     10       4.5715     -0.00000
     11       5.5547     -0.00000
     12       5.9160     -0.00000
     13       6.4105     -0.00000
     14       7.3235     -0.00000
     15       7.9852     -0.00000
     16       8.9465      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4563      1.00000
      2      -5.5286      1.00000
      3      -4.1207      1.00000
      4      -2.2667      1.00000
      5       0.1287      1.00000
      6       2.5135      1.00003
      7       3.4260     -0.03222
      8       3.7367     -0.00013
      9       4.5187     -0.00000
     10       4.5715     -0.00000
     11       5.5547     -0.00000
     12       5.9160     -0.00000
     13       6.4105     -0.00000
     14       7.3233     -0.00000
     15       7.9854     -0.00000
     16       9.0660      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4563      1.00000
      2      -5.5286      1.00000
      3      -4.1207      1.00000
      4      -2.2667      1.00000
      5       0.1287      1.00000
      6       2.5135      1.00003
      7       3.4260     -0.03222
      8       3.7367     -0.00013
      9       4.5187     -0.00000
     10       4.5715     -0.00000
     11       5.5547     -0.00000
     12       5.9160     -0.00000
     13       6.4105     -0.00000
     14       7.3242     -0.00000
     15       7.9901     -0.00000
     16       8.8667      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01213
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0680     -0.00000
     16       8.5099     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01215
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3028     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01215
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3121     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01214
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3164     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01214
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3187     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -2.9105      1.00000
      3      -1.5312      1.00000
      4      -0.5127      1.00000
      5       0.0993      1.00000
      6       0.5017      1.00000
      7       1.8410      1.00000
      8       2.5386      1.00007
      9       2.9690      1.01215
     10       3.4975     -0.01689
     11       4.1758     -0.00000
     12       5.3078     -0.00000
     13       5.5916     -0.00000
     14       6.4048     -0.00000
     15       7.0679     -0.00000
     16       8.3016     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9046      1.00000
      2      -0.8952      1.00000
      3      -0.8425      1.00000
      4      -0.0053      1.00000
      5       0.0461      1.00000
      6       0.0607      1.00000
      7       1.0763      1.00000
      8       1.0974      1.00000
      9       1.7929      1.00000
     10       2.6714      1.00183
     11       4.0851     -0.00000
     12       4.0905     -0.00000
     13       5.9611     -0.00000
     14       5.9876     -0.00000
     15       6.0253     -0.00000
     16       8.0208     -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
116.192 -62.057  -0.000  -0.088  -0.000   0.000  -0.021   0.000
-62.057  33.145   0.000   0.038   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.085  -0.000  -0.000  -0.323   0.000   0.000
 -0.088   0.038  -0.000   1.702  -0.000   0.000  -0.261   0.000
 -0.000   0.000  -0.000  -0.000   2.085   0.000   0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.021   0.013   0.000  -0.261   0.000  -0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.323  -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    123.7328: real time    124.6775
    FORNL :  cpu time      0.4265: real time      0.4325
    FORCOR:  cpu time      1.9519: real time      1.9641
    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
 -----------------------------------------------------------------------------------------------
   -.479E-05 0.998E-05 0.182E+03   0.406E-13 0.253E-13 -.181E+03   0.338E-05 -.121E-04 -.123E+01
   0.236E-05 0.207E-04 0.915E+02   0.555E-15 0.244E-14 -.914E+02   0.165E-06 -.184E-04 -.737E-01
   0.918E-05 0.332E-05 -.875E+00   -.137E-12 -.820E-13 0.782E+00   -.102E-04 -.523E-05 0.111E+00
   -.128E-04 0.238E-04 -.920E+02   0.129E-12 0.853E-13 0.920E+02   0.190E-04 -.276E-04 0.123E+00
   -.961E-05 0.460E-04 -.181E+03   -.426E-13 -.279E-13 0.180E+03   0.623E-05 -.506E-04 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.171E-04 0.110E-03 0.976E-03   -.971E-14 0.313E-14 -.853E-13   0.186E-04 -.114E-03 -.173E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000000     -0.106485
      0.00000      0.00000      2.34917         0.000002      0.000004     -0.008376
      1.42873      0.82488      4.66536        -0.000002     -0.000000      0.018574
      2.85746      1.64976      6.99989         0.000005     -0.000002      0.048330
      0.00000      0.00000      9.38158        -0.000004     -0.000002      0.047958
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000008     -0.017012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80454262 eV

  energy  without entropy=      -13.81425233  energy(sigma->0) =      -13.80777919
 
 d Force = 0.1427748E-02[ 0.122E-02, 0.163E-02]  d Energy = 0.1434677E-02-0.693E-05
 d Force = 0.3752064E+01[ 0.375E+01, 0.376E+01]  d Ewald  = 0.3752065E+01-0.747E-06


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


    POTLOK:  cpu time      1.9577: real time      1.9698


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.244E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.7125
 eigenvalue spectrum of G is  8.7125


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


    WAVPRE:  cpu time      0.0061: real time      0.0792
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0506: real time      0.0509
    POTLOK:  cpu time      1.9682: real time      1.9809
    EDDIAG:  cpu time    178.5099: real time    180.0962
    CHARGE:  cpu time      0.1724: real time      0.1740
 writing wavefunctions
     LOOP+:  cpu time   2850.7747: real time   2877.3872


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


    POTLOK:  cpu time      0.7240: real time      0.7304
    SETDIJ:  cpu time      1.2297: real time      1.2352
    TRIAL :  cpu time    179.8031: real time    181.4582
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    181.9372: real time    183.6066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1405506E-02  (-0.1258669E-02)
 number of electron      15.0000000 magnetization       0.0000039
 augmentation part       -0.0011660 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -695.27685848
  -exchange      EXHF   =        33.24218130
  -V(xc)+E(xc)   XCENC  =       -83.55929563
  PAW double counting   =    101019.11427156  -100918.15598611
  entropy T*S    EENTRO =         0.00927128
  eigenvalues    EBANDS =       -34.70345392
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80313286 eV

  energy without entropy =      -13.81240414  energy(sigma->0) =      -13.80622329
  exchange ACFDT corr.  =         0.00105287  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7307
    SETDIJ:  cpu time      1.2298: real time      1.2354
    TRIAL :  cpu time    179.8646: real time    181.5189
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.9940: real time    183.6622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8176231E-03  (-0.9865324E-03)
 number of electron      15.0000000 magnetization       0.0000043
 augmentation part       -0.0011627 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.72628626
  -exchange      EXHF   =        33.23930515
  -V(xc)+E(xc)   XCENC  =       -83.56031441
  PAW double counting   =    101010.43741415  -100909.47905751
  entropy T*S    EENTRO =         0.00923180
  eigenvalues    EBANDS =       -35.25091101
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80395048 eV

  energy without entropy =      -13.81318229  energy(sigma->0) =      -13.80702775
  exchange ACFDT corr.  =         0.00100191  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7308
    SETDIJ:  cpu time      1.2227: real time      1.2281
    TRIAL :  cpu time    179.6943: real time    181.3531
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.8162: real time    183.4885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6103558E-03  (-0.5591080E-03)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0011639 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.43346343
  -exchange      EXHF   =        33.23696596
  -V(xc)+E(xc)   XCENC  =       -83.56112821
  PAW double counting   =    101008.37508214  -100907.41673154
  entropy T*S    EENTRO =         0.00927528
  eigenvalues    EBANDS =       -35.54114569
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80456084 eV

  energy without entropy =      -13.81383612  energy(sigma->0) =      -13.80765260
  exchange ACFDT corr.  =         0.00098489  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7305
    SETDIJ:  cpu time      1.2389: real time      1.2449
    TRIAL :  cpu time    179.2446: real time    180.8999
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1723: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.3826: real time    183.0523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3823156E-03  (-0.2320994E-03)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0011678 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.53476055
  -exchange      EXHF   =        33.23642576
  -V(xc)+E(xc)   XCENC  =       -83.56133000
  PAW double counting   =    101017.16238250  -100916.20410676
  entropy T*S    EENTRO =         0.00932121
  eigenvalues    EBANDS =       -35.43945751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80494315 eV

  energy without entropy =      -13.81426436  energy(sigma->0) =      -13.80805022
  exchange ACFDT corr.  =         0.00100894  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2265: real time      1.2320
    TRIAL :  cpu time    179.9622: real time    181.6172
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1733: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    182.0889: real time    183.7574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1590930E-03  (-0.1208136E-03)
 number of electron      15.0000000 magnetization       0.0000043
 augmentation part       -0.0011687 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.68982000
  -exchange      EXHF   =        33.23676383
  -V(xc)+E(xc)   XCENC  =       -83.56122809
  PAW double counting   =    101029.13397921  -100928.17579251
  entropy T*S    EENTRO =         0.00932617
  eigenvalues    EBANDS =       -35.28495403
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80510225 eV

  energy without entropy =      -13.81442842  energy(sigma->0) =      -13.80821097
  exchange ACFDT corr.  =         0.00103355  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2309: real time      1.2365
    TRIAL :  cpu time    179.6488: real time    181.3113
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.7787: real time    183.4548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7942347E-04  (-0.7237364E-04)
 number of electron      15.0000000 magnetization       0.0000040
 augmentation part       -0.0011663 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.70051187
  -exchange      EXHF   =        33.23706463
  -V(xc)+E(xc)   XCENC  =       -83.56113154
  PAW double counting   =    101042.36968581  -100941.41162400
  entropy T*S    EENTRO =         0.00931159
  eigenvalues    EBANDS =       -35.27461900
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80518167 eV

  energy without entropy =      -13.81449326  energy(sigma->0) =      -13.80828553
  exchange ACFDT corr.  =         0.00103739  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7305
    SETDIJ:  cpu time      1.2316: real time      1.2371
    TRIAL :  cpu time    180.0508: real time    181.7077
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.1816: real time    183.8522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4208949E-04  (-0.3193448E-04)
 number of electron      15.0000000 magnetization       0.0000037
 augmentation part       -0.0011614 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.64558119
  -exchange      EXHF   =        33.23721204
  -V(xc)+E(xc)   XCENC  =       -83.56108446
  PAW double counting   =    101056.27120493  -100955.31313867
  entropy T*S    EENTRO =         0.00930828
  eigenvalues    EBANDS =       -35.32977614
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80522376 eV

  energy without entropy =      -13.81453204  energy(sigma->0) =      -13.80832652
  exchange ACFDT corr.  =         0.00103132  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2310: real time      1.2365
    TRIAL :  cpu time    179.0308: real time    180.6849
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.1601: real time    182.8282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2320376E-04  (-0.2165802E-04)
 number of electron      15.0000000 magnetization       0.0000035
 augmentation part       -0.0011553 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.63738384
  -exchange      EXHF   =        33.23733388
  -V(xc)+E(xc)   XCENC  =       -83.56103999
  PAW double counting   =    101071.77874849  -100970.82069031
  entropy T*S    EENTRO =         0.00931543
  eigenvalues    EBANDS =       -35.33815160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80524696 eV

  energy without entropy =      -13.81456239  energy(sigma->0) =      -13.80835211
  exchange ACFDT corr.  =         0.00103021  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2312: real time      1.2370
    TRIAL :  cpu time    179.5770: real time    181.2446
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1715: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    181.7064: real time    183.3880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1722368E-04  (-0.1333909E-04)
 number of electron      15.0000000 magnetization       0.0000034
 augmentation part       -0.0011487 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.67160789
  -exchange      EXHF   =        33.23742450
  -V(xc)+E(xc)   XCENC  =       -83.56100721
  PAW double counting   =    101087.25320087  -100986.29511310
  entropy T*S    EENTRO =         0.00931915
  eigenvalues    EBANDS =       -35.30410491
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80526419 eV

  energy without entropy =      -13.81458333  energy(sigma->0) =      -13.80837057
  exchange ACFDT corr.  =         0.00103413  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2293: real time      1.2352
    TRIAL :  cpu time    180.2757: real time    181.9425
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    179.1478: real time    180.7817
    CHARGE:  cpu time      0.1719: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    361.5511: real time    364.8653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9480616E-05  (-0.7973452E-05)
 number of electron      15.0000000 magnetization       0.0000032
 augmentation part       -0.0011425 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       396.94524389
  -Hartree energ DENC   =      -694.68862227
  -exchange      EXHF   =        33.23728345
  -V(xc)+E(xc)   XCENC  =       -83.56101619
  PAW double counting   =    101101.12489025  -101000.16680052
  entropy T*S    EENTRO =         0.00931573
  eigenvalues    EBANDS =       -35.28706898
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80527367 eV

  energy without entropy =      -13.81458939  energy(sigma->0) =      -13.80837891
  exchange ACFDT corr.  =         0.00103639  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9960


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8326       2 -69.8463       3 -69.7524       4 -69.8863       5 -69.8587
 
 
 
 E-fermi :   3.1511     XC(G=0):  -5.1254     alpha+bet : -8.9779

 Fermi energy:         3.1511027444

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8995      1.00000
      2      -9.9950      1.00000
      3      -8.6002      1.00000
      4      -6.7760      1.00000
      5      -4.3646      1.00000
      6      -1.5921      1.00000
      7       1.5455      1.00000
      8       4.5953     -0.00000
      9       5.4176     -0.00000
     10       7.9258     -0.00000
     11       7.9745     -0.00000
     12      11.8944      0.00000
     13      12.1651      0.00000
     14      16.0562      0.00000
     15      16.1625      0.00000
     16      16.2820      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5287      1.00000
      2      -9.6228      1.00000
      3      -8.2267      1.00000
      4      -6.3986      1.00000
      5      -3.9798      1.00000
      6      -1.2159      1.00000
      7       1.9246      1.00000
      8       4.9190     -0.00000
      9       5.7272     -0.00000
     10       8.2208     -0.00000
     11       8.2651     -0.00000
     12      11.8331      0.00000
     13      12.1590      0.00000
     14      12.2741      0.00000
     15      12.8990      0.00000
     16      13.7543      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5287      1.00000
      2      -9.6228      1.00000
      3      -8.2267      1.00000
      4      -6.3986      1.00000
      5      -3.9798      1.00000
      6      -1.2159      1.00000
      7       1.9246      1.00000
      8       4.9190     -0.00000
      9       5.7272     -0.00000
     10       8.2208     -0.00000
     11       8.2651     -0.00000
     12      11.8331      0.00000
     13      12.1590      0.00000
     14      12.2741      0.00000
     15      12.8980      0.00000
     16      13.7685      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5287      1.00000
      2      -9.6228      1.00000
      3      -8.2267      1.00000
      4      -6.3986      1.00000
      5      -3.9798      1.00000
      6      -1.2159      1.00000
      7       1.9246      1.00000
      8       4.9190     -0.00000
      9       5.7272     -0.00000
     10       8.2208     -0.00000
     11       8.2651     -0.00000
     12      11.8331      0.00000
     13      12.1590      0.00000
     14      12.2741      0.00000
     15      12.8980      0.00000
     16      13.7175      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4157      1.00000
      2      -8.5058      1.00000
      3      -7.1055      1.00000
      4      -5.2665      1.00000
      5      -2.8294      1.00000
      6      -0.0933      1.00000
      7       3.0126      0.95653
      8       5.7619     -0.00000
      9       6.6010     -0.00000
     10       7.2941     -0.00000
     11       7.9264     -0.00000
     12       9.0661      0.00000
     13       9.1908      0.00000
     14       9.4309      0.00000
     15      10.7060      0.00000
     16      12.3006      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4157      1.00000
      2      -8.5058      1.00000
      3      -7.1055      1.00000
      4      -5.2665      1.00000
      5      -2.8294      1.00000
      6      -0.0933      1.00000
      7       3.0126      0.95653
      8       5.7619     -0.00000
      9       6.6010     -0.00000
     10       7.2941     -0.00000
     11       7.9264     -0.00000
     12       9.0661      0.00000
     13       9.1908      0.00000
     14       9.4309      0.00000
     15      10.7060      0.00000
     16      12.1034      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4157      1.00000
      2      -8.5058      1.00000
      3      -7.1055      1.00000
      4      -5.2665      1.00000
      5      -2.8294      1.00000
      6      -0.0933      1.00000
      7       3.0126      0.95653
      8       5.7619     -0.00000
      9       6.6010     -0.00000
     10       7.2941     -0.00000
     11       7.9264     -0.00000
     12       9.0661      0.00000
     13       9.1908      0.00000
     14       9.4309      0.00000
     15      10.7060      0.00000
     16      12.0814      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5575      1.00000
      2      -6.6403      1.00000
      3      -5.2356      1.00000
      4      -3.3860      1.00000
      5      -0.9560      1.00000
      6       1.5805      1.00000
      7       2.5519      1.00009
      8       3.5257     -0.01192
      9       4.8002     -0.00000
     10       5.0908     -0.00000
     11       6.5019     -0.00000
     12       7.6262     -0.00000
     13       8.2203     -0.00000
     14       8.6862      0.00000
     15      10.5129      0.00000
     16      10.8173      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5575      1.00000
      2      -6.6403      1.00000
      3      -5.2356      1.00000
      4      -3.3860      1.00000
      5      -0.9560      1.00000
      6       1.5805      1.00000
      7       2.5519      1.00009
      8       3.5257     -0.01192
      9       4.8002     -0.00000
     10       5.0908     -0.00000
     11       6.5019     -0.00000
     12       7.6262     -0.00000
     13       8.2203     -0.00000
     14       8.6862      0.00000
     15      10.5112      0.00000
     16      10.8131      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5575      1.00000
      2      -6.6403      1.00000
      3      -5.2356      1.00000
      4      -3.3860      1.00000
      5      -0.9560      1.00000
      6       1.5805      1.00000
      7       2.5519      1.00009
      8       3.5257     -0.01192
      9       4.8002     -0.00000
     10       5.0908     -0.00000
     11       6.5019     -0.00000
     12       7.6262     -0.00000
     13       8.2203     -0.00000
     14       8.6862      0.00000
     15      10.5170      0.00000
     16      10.8398      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9463      1.00000
      2      -4.0225      1.00000
      3      -2.6343      1.00000
      4      -1.6004      1.00000
      5      -0.9838      1.00000
      6      -0.5779      1.00000
      7       0.7840      1.00000
      8       1.9767      1.00000
      9       2.7833      1.01282
     10       4.3991     -0.00000
     11       5.0734     -0.00000
     12       7.2145     -0.00000
     13       7.4883     -0.00000
     14       9.6651      0.00000
     15      10.0346      0.00000
     16      10.3544      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9463      1.00000
      2      -4.0225      1.00000
      3      -2.6343      1.00000
      4      -1.6004      1.00000
      5      -0.9838      1.00000
      6      -0.5779      1.00000
      7       0.7840      1.00000
      8       1.9767      1.00000
      9       2.7833      1.01282
     10       4.3991     -0.00000
     11       5.0734     -0.00000
     12       7.2145     -0.00000
     13       7.4883     -0.00000
     14       9.6647      0.00000
     15      10.0343      0.00000
     16      10.3546      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9463      1.00000
      2      -4.0225      1.00000
      3      -2.6343      1.00000
      4      -1.6004      1.00000
      5      -0.9838      1.00000
      6      -0.5779      1.00000
      7       0.7840      1.00000
      8       1.9767      1.00000
      9       2.7833      1.01282
     10       4.3991     -0.00000
     11       5.0734     -0.00000
     12       7.2145     -0.00000
     13       7.4883     -0.00000
     14       9.6646      0.00000
     15      10.0311      0.00000
     16      10.3520      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7868      1.00000
      2      -8.8783      1.00000
      3      -7.4793      1.00000
      4      -5.6438      1.00000
      5      -3.2121      1.00000
      6      -0.4654      1.00000
      7       2.6636      1.00154
      8       5.5392     -0.00000
      9       6.3379     -0.00000
     10       8.6886      0.00000
     11       8.7237      0.00000
     12       9.8814      0.00000
     13       9.9635      0.00000
     14      10.3977      0.00000
     15      10.5680      0.00000
     16      11.4216      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7868      1.00000
      2      -8.8783      1.00000
      3      -7.4793      1.00000
      4      -5.6438      1.00000
      5      -3.2121      1.00000
      6      -0.4654      1.00000
      7       2.6636      1.00154
      8       5.5392     -0.00000
      9       6.3379     -0.00000
     10       8.6886      0.00000
     11       8.7237      0.00000
     12       9.8814      0.00000
     13       9.9636      0.00000
     14      10.3977      0.00000
     15      10.5681      0.00000
     16      11.4184      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7868      1.00000
      2      -8.8783      1.00000
      3      -7.4793      1.00000
      4      -5.6438      1.00000
      5      -3.2121      1.00000
      6      -0.4654      1.00000
      7       2.6636      1.00154
      8       5.5392     -0.00000
      9       6.3379     -0.00000
     10       8.6886      0.00000
     11       8.7237      0.00000
     12       9.8814      0.00000
     13       9.9638      0.00000
     14      10.3979      0.00000
     15      10.5681      0.00000
     16      11.6779      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2148     -0.00000
     14       8.5929     -0.00000
     15       9.0406      0.00000
     16      10.1703      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2147     -0.00000
     14       8.5930     -0.00000
     15       9.0409      0.00000
     16      10.0924      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2147     -0.00000
     14       8.5930     -0.00000
     15       9.0402      0.00000
     16      10.0153      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2147     -0.00000
     14       8.5929     -0.00000
     15       9.0408      0.00000
     16      10.1429      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2147     -0.00000
     14       8.5929     -0.00000
     15       9.0488      0.00000
     16      10.0615      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2147     -0.00000
     14       8.5931     -0.00000
     15       9.0471      0.00000
     16      10.0788      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94073
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.7856      0.00000
     16       9.4276      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94072
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.7882      0.00000
     16       9.4293      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94073
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1531     -0.00000
     15       8.7925      0.00000
     16       9.4371      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94073
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.7886      0.00000
     16       9.4423      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94073
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.8050      0.00000
     16       9.4347      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94072
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.7861      0.00000
     16       9.4416      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0893      1.00000
      2      -3.0713      1.00000
      3      -2.1646      1.00000
      4      -2.1610      1.00000
      5      -1.0211      1.00000
      6      -0.6291      1.00000
      7       0.8944      1.00000
      8       1.6337      1.00000
      9       3.5869     -0.00433
     10       3.7311     -0.00016
     11       5.7619     -0.00000
     12       6.2230     -0.00000
     13       6.7936     -0.00000
     14       7.6443     -0.00000
     15       8.8176      0.00000
     16       8.8850      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0893      1.00000
      2      -3.0713      1.00000
      3      -2.1646      1.00000
      4      -2.1610      1.00000
      5      -1.0211      1.00000
      6      -0.6291      1.00000
      7       0.8944      1.00000
      8       1.6337      1.00000
      9       3.5869     -0.00433
     10       3.7311     -0.00016
     11       5.7619     -0.00000
     12       6.2230     -0.00000
     13       6.7936     -0.00000
     14       7.6443     -0.00000
     15       8.8168      0.00000
     16       8.8860      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0893      1.00000
      2      -3.0713      1.00000
      3      -2.1646      1.00000
      4      -2.1610      1.00000
      5      -1.0211      1.00000
      6      -0.6291      1.00000
      7       0.8944      1.00000
      8       1.6337      1.00000
      9       3.5869     -0.00433
     10       3.7311     -0.00016
     11       5.7619     -0.00000
     12       6.2230     -0.00000
     13       6.7936     -0.00000
     14       7.6443     -0.00000
     15       8.8182      0.00000
     16       8.9010      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4407      1.00000
      2      -5.5177      1.00000
      3      -4.1136      1.00000
      4      -2.2634      1.00000
      5       0.1261      1.00000
      6       2.5191      1.00004
      7       3.4400     -0.03051
      8       3.7484     -0.00011
      9       4.5279     -0.00000
     10       4.5815     -0.00000
     11       5.5629     -0.00000
     12       5.9190     -0.00000
     13       6.4069     -0.00000
     14       7.3257     -0.00000
     15       7.9876     -0.00000
     16       8.7710      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4407      1.00000
      2      -5.5177      1.00000
      3      -4.1136      1.00000
      4      -2.2634      1.00000
      5       0.1261      1.00000
      6       2.5191      1.00004
      7       3.4400     -0.03051
      8       3.7484     -0.00011
      9       4.5279     -0.00000
     10       4.5815     -0.00000
     11       5.5629     -0.00000
     12       5.9190     -0.00000
     13       6.4069     -0.00000
     14       7.3259     -0.00000
     15       7.9920     -0.00000
     16       9.1271      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4407      1.00000
      2      -5.5177      1.00000
      3      -4.1136      1.00000
      4      -2.2634      1.00000
      5       0.1261      1.00000
      6       2.5191      1.00004
      7       3.4400     -0.03051
      8       3.7484     -0.00011
      9       4.5279     -0.00000
     10       4.5815     -0.00000
     11       5.5629     -0.00000
     12       5.9190     -0.00000
     13       6.4069     -0.00000
     14       7.3263     -0.00000
     15       7.9988     -0.00000
     16       9.0954      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8993      1.00000
      3      -1.5236      1.00000
      4      -0.4970      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01588
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.3012     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4971      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.4007     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4970      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.2918     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4970      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00851
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.2946     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4970      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.3029     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4970      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.2941     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8881      1.00000
      2      -0.8795      1.00000
      3      -0.8269      1.00000
      4       0.0068      1.00000
      5       0.0573      1.00000
      6       0.0719      1.00000
      7       1.0852      1.00000
      8       1.1066      1.00000
      9       1.7978      1.00000
     10       2.6742      1.00189
     11       4.0844     -0.00000
     12       4.0956     -0.00000
     13       5.9553     -0.00000
     14       5.9863     -0.00000
     15       6.0222     -0.00000
     16       8.0283     -0.00000
 Fermi energy:         3.1511027444

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8995      1.00000
      2      -9.9950      1.00000
      3      -8.6002      1.00000
      4      -6.7760      1.00000
      5      -4.3646      1.00000
      6      -1.5921      1.00000
      7       1.5455      1.00000
      8       4.5953     -0.00000
      9       5.4176     -0.00000
     10       7.9258     -0.00000
     11       7.9745     -0.00000
     12      11.8944      0.00000
     13      12.1651      0.00000
     14      16.0571      0.00000
     15      16.1085      0.00000
     16      16.6657      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5287      1.00000
      2      -9.6228      1.00000
      3      -8.2267      1.00000
      4      -6.3986      1.00000
      5      -3.9798      1.00000
      6      -1.2159      1.00000
      7       1.9246      1.00000
      8       4.9190     -0.00000
      9       5.7272     -0.00000
     10       8.2208     -0.00000
     11       8.2651     -0.00000
     12      11.8331      0.00000
     13      12.1590      0.00000
     14      12.2741      0.00000
     15      12.8981      0.00000
     16      13.7175      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5287      1.00000
      2      -9.6228      1.00000
      3      -8.2267      1.00000
      4      -6.3986      1.00000
      5      -3.9798      1.00000
      6      -1.2159      1.00000
      7       1.9246      1.00000
      8       4.9190     -0.00000
      9       5.7272     -0.00000
     10       8.2208     -0.00000
     11       8.2651     -0.00000
     12      11.8331      0.00000
     13      12.1590      0.00000
     14      12.2741      0.00000
     15      12.8981      0.00000
     16      13.7236      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5287      1.00000
      2      -9.6228      1.00000
      3      -8.2267      1.00000
      4      -6.3986      1.00000
      5      -3.9798      1.00000
      6      -1.2159      1.00000
      7       1.9246      1.00000
      8       4.9190     -0.00000
      9       5.7272     -0.00000
     10       8.2208     -0.00000
     11       8.2651     -0.00000
     12      11.8331      0.00000
     13      12.1590      0.00000
     14      12.2741      0.00000
     15      12.8987      0.00000
     16      13.7272      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4157      1.00000
      2      -8.5058      1.00000
      3      -7.1055      1.00000
      4      -5.2665      1.00000
      5      -2.8294      1.00000
      6      -0.0933      1.00000
      7       3.0126      0.95652
      8       5.7619     -0.00000
      9       6.6010     -0.00000
     10       7.2941     -0.00000
     11       7.9264     -0.00000
     12       9.0661      0.00000
     13       9.1908      0.00000
     14       9.4309      0.00000
     15      10.7060      0.00000
     16      12.1636      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4157      1.00000
      2      -8.5058      1.00000
      3      -7.1055      1.00000
      4      -5.2665      1.00000
      5      -2.8294      1.00000
      6      -0.0933      1.00000
      7       3.0126      0.95652
      8       5.7619     -0.00000
      9       6.6010     -0.00000
     10       7.2941     -0.00000
     11       7.9264     -0.00000
     12       9.0661      0.00000
     13       9.1908      0.00000
     14       9.4309      0.00000
     15      10.7060      0.00000
     16      12.1543      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4157      1.00000
      2      -8.5058      1.00000
      3      -7.1055      1.00000
      4      -5.2665      1.00000
      5      -2.8294      1.00000
      6      -0.0933      1.00000
      7       3.0126      0.95652
      8       5.7619     -0.00000
      9       6.6010     -0.00000
     10       7.2941     -0.00000
     11       7.9264     -0.00000
     12       9.0661      0.00000
     13       9.1908      0.00000
     14       9.4309      0.00000
     15      10.7060      0.00000
     16      12.2826      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5575      1.00000
      2      -6.6403      1.00000
      3      -5.2356      1.00000
      4      -3.3860      1.00000
      5      -0.9560      1.00000
      6       1.5805      1.00000
      7       2.5519      1.00009
      8       3.5257     -0.01192
      9       4.8002     -0.00000
     10       5.0908     -0.00000
     11       6.5019     -0.00000
     12       7.6262     -0.00000
     13       8.2203     -0.00000
     14       8.6862      0.00000
     15      10.5177      0.00000
     16      10.8360      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5575      1.00000
      2      -6.6403      1.00000
      3      -5.2356      1.00000
      4      -3.3860      1.00000
      5      -0.9560      1.00000
      6       1.5805      1.00000
      7       2.5519      1.00009
      8       3.5257     -0.01192
      9       4.8002     -0.00000
     10       5.0908     -0.00000
     11       6.5019     -0.00000
     12       7.6262     -0.00000
     13       8.2203     -0.00000
     14       8.6862      0.00000
     15      10.5128      0.00000
     16      10.8200      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5575      1.00000
      2      -6.6403      1.00000
      3      -5.2356      1.00000
      4      -3.3860      1.00000
      5      -0.9560      1.00000
      6       1.5805      1.00000
      7       2.5519      1.00009
      8       3.5257     -0.01192
      9       4.8002     -0.00000
     10       5.0908     -0.00000
     11       6.5019     -0.00000
     12       7.6262     -0.00000
     13       8.2203     -0.00000
     14       8.6862      0.00000
     15      10.5139      0.00000
     16      10.8269      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9463      1.00000
      2      -4.0225      1.00000
      3      -2.6343      1.00000
      4      -1.6004      1.00000
      5      -0.9838      1.00000
      6      -0.5779      1.00000
      7       0.7840      1.00000
      8       1.9767      1.00000
      9       2.7833      1.01282
     10       4.3991     -0.00000
     11       5.0734     -0.00000
     12       7.2145     -0.00000
     13       7.4883     -0.00000
     14       9.6649      0.00000
     15      10.0445      0.00000
     16      10.3520      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9463      1.00000
      2      -4.0225      1.00000
      3      -2.6343      1.00000
      4      -1.6004      1.00000
      5      -0.9838      1.00000
      6      -0.5779      1.00000
      7       0.7840      1.00000
      8       1.9767      1.00000
      9       2.7833      1.01282
     10       4.3991     -0.00000
     11       5.0734     -0.00000
     12       7.2145     -0.00000
     13       7.4883     -0.00000
     14       9.6649      0.00000
     15      10.0360      0.00000
     16      10.3548      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9463      1.00000
      2      -4.0225      1.00000
      3      -2.6343      1.00000
      4      -1.6004      1.00000
      5      -0.9838      1.00000
      6      -0.5779      1.00000
      7       0.7840      1.00000
      8       1.9767      1.00000
      9       2.7833      1.01282
     10       4.3991     -0.00000
     11       5.0734     -0.00000
     12       7.2145     -0.00000
     13       7.4883     -0.00000
     14       9.6647      0.00000
     15      10.0393      0.00000
     16      10.3541      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7868      1.00000
      2      -8.8783      1.00000
      3      -7.4793      1.00000
      4      -5.6438      1.00000
      5      -3.2121      1.00000
      6      -0.4654      1.00000
      7       2.6636      1.00154
      8       5.5392     -0.00000
      9       6.3379     -0.00000
     10       8.6886      0.00000
     11       8.7237      0.00000
     12       9.8814      0.00000
     13       9.9636      0.00000
     14      10.3978      0.00000
     15      10.5681      0.00000
     16      11.5040      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7868      1.00000
      2      -8.8783      1.00000
      3      -7.4793      1.00000
      4      -5.6438      1.00000
      5      -3.2121      1.00000
      6      -0.4654      1.00000
      7       2.6636      1.00154
      8       5.5392     -0.00000
      9       6.3379     -0.00000
     10       8.6886      0.00000
     11       8.7237      0.00000
     12       9.8814      0.00000
     13       9.9636      0.00000
     14      10.3977      0.00000
     15      10.5680      0.00000
     16      11.4798      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7868      1.00000
      2      -8.8783      1.00000
      3      -7.4793      1.00000
      4      -5.6438      1.00000
      5      -3.2121      1.00000
      6      -0.4654      1.00000
      7       2.6636      1.00154
      8       5.5392     -0.00000
      9       6.3379     -0.00000
     10       8.6886      0.00000
     11       8.7237      0.00000
     12       9.8814      0.00000
     13       9.9636      0.00000
     14      10.3977      0.00000
     15      10.5685      0.00000
     16      11.4140      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2148     -0.00000
     14       8.5930     -0.00000
     15       9.0409      0.00000
     16      10.1727      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2148     -0.00000
     14       8.5929     -0.00000
     15       9.0402      0.00000
     16      10.1244      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2147     -0.00000
     14       8.5939     -0.00000
     15       9.0935      0.00000
     16      10.1455      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2147     -0.00000
     14       8.5935     -0.00000
     15       9.0471      0.00000
     16      10.0996      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2148     -0.00000
     14       8.5933     -0.00000
     15       9.0561      0.00000
     16      10.1702      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3015      1.00000
      2      -7.3870      1.00000
      3      -5.9835      1.00000
      4      -4.1357      1.00000
      5      -1.6930      1.00000
      6       1.0003      1.00000
      7       3.9000     -0.00000
      8       5.0970     -0.00000
      9       5.9854     -0.00000
     10       6.8599     -0.00000
     11       7.1956     -0.00000
     12       7.6187     -0.00000
     13       8.2148     -0.00000
     14       8.5937     -0.00000
     15       9.0505      0.00000
     16      10.1655      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94070
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.7852      0.00000
     16       9.4291      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94072
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2725     -0.00000
     14       8.1532     -0.00000
     15       8.8014      0.00000
     16       9.4205      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94072
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.7906      0.00000
     16       9.4309      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94070
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1531     -0.00000
     15       8.7856      0.00000
     16       9.4256      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94071
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1531     -0.00000
     15       8.7876      0.00000
     16       9.4390      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0671      1.00000
      2      -5.1439      1.00000
      3      -3.7416      1.00000
      4      -1.9023      1.00000
      5       0.2733      1.00000
      6       0.7107      1.00000
      7       1.7216      1.00000
      8       3.0219      0.94072
      9       3.4820     -0.02073
     10       4.8050     -0.00000
     11       6.0790     -0.00000
     12       6.8197     -0.00000
     13       7.2724     -0.00000
     14       8.1530     -0.00000
     15       8.7867      0.00000
     16       9.4370      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0893      1.00000
      2      -3.0713      1.00000
      3      -2.1646      1.00000
      4      -2.1610      1.00000
      5      -1.0211      1.00000
      6      -0.6291      1.00000
      7       0.8944      1.00000
      8       1.6337      1.00000
      9       3.5869     -0.00433
     10       3.7312     -0.00016
     11       5.7619     -0.00000
     12       6.2230     -0.00000
     13       6.7936     -0.00000
     14       7.6443     -0.00000
     15       8.8221      0.00000
     16       8.9070      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0893      1.00000
      2      -3.0713      1.00000
      3      -2.1646      1.00000
      4      -2.1610      1.00000
      5      -1.0211      1.00000
      6      -0.6291      1.00000
      7       0.8944      1.00000
      8       1.6337      1.00000
      9       3.5869     -0.00433
     10       3.7312     -0.00016
     11       5.7619     -0.00000
     12       6.2230     -0.00000
     13       6.7936     -0.00000
     14       7.6443     -0.00000
     15       8.8194      0.00000
     16       8.8850      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0893      1.00000
      2      -3.0713      1.00000
      3      -2.1646      1.00000
      4      -2.1610      1.00000
      5      -1.0211      1.00000
      6      -0.6291      1.00000
      7       0.8944      1.00000
      8       1.6337      1.00000
      9       3.5869     -0.00433
     10       3.7312     -0.00016
     11       5.7619     -0.00000
     12       6.2230     -0.00000
     13       6.7936     -0.00000
     14       7.6443     -0.00000
     15       8.8713      0.00000
     16       9.1300      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4407      1.00000
      2      -5.5177      1.00000
      3      -4.1136      1.00000
      4      -2.2634      1.00000
      5       0.1261      1.00000
      6       2.5191      1.00004
      7       3.4400     -0.03051
      8       3.7484     -0.00011
      9       4.5279     -0.00000
     10       4.5815     -0.00000
     11       5.5629     -0.00000
     12       5.9190     -0.00000
     13       6.4069     -0.00000
     14       7.3258     -0.00000
     15       7.9876     -0.00000
     16       8.8621      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4407      1.00000
      2      -5.5177      1.00000
      3      -4.1136      1.00000
      4      -2.2634      1.00000
      5       0.1261      1.00000
      6       2.5191      1.00004
      7       3.4400     -0.03051
      8       3.7484     -0.00011
      9       4.5279     -0.00000
     10       4.5815     -0.00000
     11       5.5629     -0.00000
     12       5.9190     -0.00000
     13       6.4069     -0.00000
     14       7.3257     -0.00000
     15       7.9876     -0.00000
     16       9.0376      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4407      1.00000
      2      -5.5177      1.00000
      3      -4.1136      1.00000
      4      -2.2634      1.00000
      5       0.1261      1.00000
      6       2.5191      1.00004
      7       3.4400     -0.03052
      8       3.7484     -0.00011
      9       4.5279     -0.00000
     10       4.5815     -0.00000
     11       5.5629     -0.00000
     12       5.9190     -0.00000
     13       6.4069     -0.00000
     14       7.3258     -0.00000
     15       7.9892     -0.00000
     16       8.8086      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4971      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00849
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0709     -0.00000
     16       8.4962     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4971      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4024     -0.00000
     15       7.0708     -0.00000
     16       8.2953     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4971      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.3019     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4971      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00849
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.3056     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4971      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00850
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4024     -0.00000
     15       7.0708     -0.00000
     16       8.3067     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8282      1.00000
      2      -2.8994      1.00000
      3      -1.5236      1.00000
      4      -0.4970      1.00000
      5       0.1068      1.00000
      6       0.5101      1.00000
      7       1.8466      1.00000
      8       2.5491      1.00008
      9       2.9753      1.00851
     10       3.5047     -0.01587
     11       4.1797     -0.00000
     12       5.3116     -0.00000
     13       5.5931     -0.00000
     14       6.4023     -0.00000
     15       7.0708     -0.00000
     16       8.2947     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8881      1.00000
      2      -0.8795      1.00000
      3      -0.8269      1.00000
      4       0.0068      1.00000
      5       0.0573      1.00000
      6       0.0719      1.00000
      7       1.0852      1.00000
      8       1.1066      1.00000
      9       1.7978      1.00000
     10       2.6742      1.00189
     11       4.0845     -0.00000
     12       4.0956     -0.00000
     13       5.9553     -0.00000
     14       5.9863     -0.00000
     15       6.0222     -0.00000
     16       8.0207     -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  23.492  -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  15.766   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  23.492   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  15.766   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
116.188 -62.055  -0.000  -0.090  -0.000   0.000  -0.021   0.000
-62.055  33.144   0.000   0.039   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.085  -0.000  -0.000  -0.323   0.000   0.000
 -0.090   0.039  -0.000   1.702  -0.000   0.000  -0.261  -0.000
 -0.000   0.000  -0.000  -0.000   2.085   0.000  -0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.021   0.013   0.000  -0.261  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.323  -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    123.9770: real time    124.9264
    FORNL :  cpu time      0.4237: real time      0.4298
    FORCOR:  cpu time      1.9500: real time      1.9621
    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
 -----------------------------------------------------------------------------------------------
   0.604E-05 0.563E-05 0.182E+03   0.410E-13 0.310E-13 -.181E+03   -.872E-05 -.883E-05 -.123E+01
   0.530E-05 0.145E-04 0.913E+02   0.560E-14 -.375E-15 -.913E+02   -.256E-05 -.104E-04 -.711E-01
   0.268E-05 0.656E-05 -.100E+01   -.141E-12 -.824E-13 0.902E+00   -.152E-05 -.853E-05 0.128E+00
   -.127E-04 0.153E-04 -.919E+02   0.125E-12 0.810E-13 0.918E+02   0.196E-04 -.175E-04 0.122E+00
   -.840E-05 -.138E-07 -.180E+03   -.395E-13 -.261E-13 0.179E+03   0.444E-05 -.725E-06 0.104E+01
 -----------------------------------------------------------------------------------------------
   -.692E-05 0.447E-04 0.141E-01   -.971E-14 0.313E-14 0.000E+00   0.113E-04 -.459E-04 -.106E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000004     -0.000003     -0.107352
      0.00000      0.00000      2.34969         0.000002      0.000005     -0.000598
      1.42873      0.82488      4.66662         0.000001     -0.000001      0.023580
      2.85746      1.64976      7.00550         0.000006     -0.000001      0.047147
      0.00000      0.00000      9.39124        -0.000005     -0.000000      0.037223
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.000002      0.003012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80527367 eV

  energy  without entropy=      -13.81458939  energy(sigma->0) =      -13.80837891
 
 d Force = 0.7033179E-03[ 0.653E-03, 0.753E-03]  d Energy = 0.7310442E-03-0.277E-04
 d Force = 0.2202631E+01[ 0.220E+01, 0.220E+01]  d Ewald  = 0.2202631E+01-0.662E-07


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


    POTLOK:  cpu time      1.9653: real time      1.9773


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.201E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.2439
 eigenvalue spectrum of G is 10.2439


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


    WAVPRE:  cpu time      0.0061: real time      0.0589
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0504: real time      0.0507
    POTLOK:  cpu time      1.9667: real time      1.9792
    EDDIAG:  cpu time    178.1985: real time    179.8091
    CHARGE:  cpu time      0.1721: real time      0.1736
 writing wavefunctions
     LOOP+:  cpu time   2306.8305: real time   2328.3577


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


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2292: real time      1.2348
    TRIAL :  cpu time    179.8717: real time    181.5330
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    182.0051: real time    183.6812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6839202E-02  (-0.8355709E-02)
 number of electron      15.0000000 magnetization       0.0000025
 augmentation part       -0.0013396 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -691.69640337
  -exchange      EXHF   =        33.22411059
  -V(xc)+E(xc)   XCENC  =       -83.56526976
  PAW double counting   =    100881.75851771  -100780.79894919
  entropy T*S    EENTRO =         0.00862899
  eigenvalues    EBANDS =       -34.22941344
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79842499 eV

  energy without entropy =      -13.80705397  energy(sigma->0) =      -13.80130131
  exchange ACFDT corr.  =         0.00082739  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7302
    SETDIJ:  cpu time      1.2299: real time      1.2360
    TRIAL :  cpu time    179.7201: real time    181.3788
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.8495: real time    183.5221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1489842E-02  (-0.1013528E-01)
 number of electron      15.0000000 magnetization       0.0000029
 augmentation part       -0.0013311 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.84030962
  -exchange      EXHF   =        33.21915172
  -V(xc)+E(xc)   XCENC  =       -83.56696879
  PAW double counting   =    100853.94449663  -100752.98481909
  entropy T*S    EENTRO =         0.00857874
  eigenvalues    EBANDS =       -35.08030803
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79991483 eV

  energy without entropy =      -13.80849356  energy(sigma->0) =      -13.80277441
  exchange ACFDT corr.  =         0.00068569  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2290: real time      1.2346
    TRIAL :  cpu time    179.6061: real time    181.2723
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1715: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    181.7331: real time    183.4129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3175298E-02  (-0.4164272E-02)
 number of electron      15.0000000 magnetization       0.0000034
 augmentation part       -0.0013327 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.37784383
  -exchange      EXHF   =        33.21550188
  -V(xc)+E(xc)   XCENC  =       -83.56828710
  PAW double counting   =    100847.02585135  -100746.06614715
  entropy T*S    EENTRO =         0.00867060
  eigenvalues    EBANDS =       -35.54095737
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80309013 eV

  energy without entropy =      -13.81176072  energy(sigma->0) =      -13.80598032
  exchange ACFDT corr.  =         0.00073715  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2314: real time      1.2369
    TRIAL :  cpu time    179.6332: real time    181.3051
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.7634: real time    183.4490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2147149E-02  (-0.7843141E-03)
 number of electron      15.0000000 magnetization       0.0000035
 augmentation part       -0.0013391 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.51744059
  -exchange      EXHF   =        33.21432730
  -V(xc)+E(xc)   XCENC  =       -83.56869324
  PAW double counting   =    100850.50396211  -100749.54443356
  entropy T*S    EENTRO =         0.00875240
  eigenvalues    EBANDS =       -35.40184325
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80523727 eV

  energy without entropy =      -13.81398967  energy(sigma->0) =      -13.80815474
  exchange ACFDT corr.  =         0.00078223  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2287: real time      1.2347
    TRIAL :  cpu time    179.6207: real time    181.2966
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.7480: real time    183.4384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5602204E-03  (-0.7515489E-03)
 number of electron      15.0000000 magnetization       0.0000033
 augmentation part       -0.0013410 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.75139332
  -exchange      EXHF   =        33.21475778
  -V(xc)+E(xc)   XCENC  =       -83.56857164
  PAW double counting   =    100865.29088130  -100764.33153904
  entropy T*S    EENTRO =         0.00876149
  eigenvalues    EBANDS =       -35.16889832
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80579750 eV

  energy without entropy =      -13.81455899  energy(sigma->0) =      -13.80871799
  exchange ACFDT corr.  =         0.00082481  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2311: real time      1.2374
    TRIAL :  cpu time    179.9345: real time    181.6098
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    182.0645: real time    183.7539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009428E-03  (-0.7401989E-03)
 number of electron      15.0000000 magnetization       0.0000030
 augmentation part       -0.0013369 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.77225050
  -exchange      EXHF   =        33.21529026
  -V(xc)+E(xc)   XCENC  =       -83.56841780
  PAW double counting   =    100886.67602515  -100785.71683558
  entropy T*S    EENTRO =         0.00874549
  eigenvalues    EBANDS =       -35.14878482
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80599844 eV

  energy without entropy =      -13.81474393  energy(sigma->0) =      -13.80891360
  exchange ACFDT corr.  =         0.00083243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2353: real time      1.2409
    TRIAL :  cpu time    179.3910: real time    181.0515
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    181.5262: real time    183.2004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363032E-03  (-0.2683619E-03)
 number of electron      15.0000000 magnetization       0.0000027
 augmentation part       -0.0013281 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.69057190
  -exchange      EXHF   =        33.21548303
  -V(xc)+E(xc)   XCENC  =       -83.56834489
  PAW double counting   =    100910.25558426  -100809.29641552
  entropy T*S    EENTRO =         0.00874234
  eigenvalues    EBANDS =       -35.23092857
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80623474 eV

  energy without entropy =      -13.81497708  energy(sigma->0) =      -13.80914885
  exchange ACFDT corr.  =         0.00082499  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2310: real time      1.2364
    TRIAL :  cpu time    179.6806: real time    181.3337
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.8103: real time    183.4770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449153E-03  (-0.6878313E-04)
 number of electron      15.0000000 magnetization       0.0000025
 augmentation part       -0.0013173 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.68270447
  -exchange      EXHF   =        33.21577239
  -V(xc)+E(xc)   XCENC  =       -83.56824753
  PAW double counting   =    100939.91154782  -100838.95242239
  entropy T*S    EENTRO =         0.00875801
  eigenvalues    EBANDS =       -35.23928117
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80637966 eV

  energy without entropy =      -13.81513767  energy(sigma->0) =      -13.80929899
  exchange ACFDT corr.  =         0.00082433  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7296
    SETDIJ:  cpu time      1.2361: real time      1.2418
    TRIAL :  cpu time    179.9686: real time    181.6317
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    182.1035: real time    183.7803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5496327E-04  (-0.7496551E-04)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0013051 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.73803595
  -exchange      EXHF   =        33.21597192
  -V(xc)+E(xc)   XCENC  =       -83.56817802
  PAW double counting   =    100969.35442899  -100868.39525541
  entropy T*S    EENTRO =         0.00876969
  eigenvalues    EBANDS =       -35.18433752
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80643462 eV

  energy without entropy =      -13.81520431  energy(sigma->0) =      -13.80935785
  exchange ACFDT corr.  =         0.00083193  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2334: real time      1.2390
    TRIAL :  cpu time    178.4244: real time    180.0784
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    180.5575: real time    182.2252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2919167E-04  (-0.6561926E-04)
 number of electron      15.0000000 magnetization       0.0000023
 augmentation part       -0.0012934 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.76517172
  -exchange      EXHF   =        33.21593188
  -V(xc)+E(xc)   XCENC  =       -83.56818987
  PAW double counting   =    100996.07313171  -100895.11394459
  entropy T*S    EENTRO =         0.00876732
  eigenvalues    EBANDS =       -35.15720428
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80646381 eV

  energy without entropy =      -13.81523113  energy(sigma->0) =      -13.80938625
  exchange ACFDT corr.  =         0.00083724  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2336: real time      1.2392
    TRIAL :  cpu time    179.6833: real time    181.3537
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    181.8161: real time    183.5003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2798221E-04  (-0.2545601E-04)
 number of electron      15.0000000 magnetization       0.0000022
 augmentation part       -0.0012829 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.74089343
  -exchange      EXHF   =        33.21576663
  -V(xc)+E(xc)   XCENC  =       -83.56825148
  PAW double counting   =    101019.16177508  -100918.20255333
  entropy T*S    EENTRO =         0.00876387
  eigenvalues    EBANDS =       -35.18131594
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80649179 eV

  energy without entropy =      -13.81525566  energy(sigma->0) =      -13.80941308
  exchange ACFDT corr.  =         0.00083635  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7309
    SETDIJ:  cpu time      1.2313: real time      1.2369
    TRIAL :  cpu time    179.6878: real time    181.3533
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.8186: real time    183.4979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1551180E-04  (-0.6452096E-05)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0012746 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.70933210
  -exchange      EXHF   =        33.21560678
  -V(xc)+E(xc)   XCENC  =       -83.56830687
  PAW double counting   =    101038.51751598  -100937.55830629
  entropy T*S    EENTRO =         0.00876576
  eigenvalues    EBANDS =       -35.21266203
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80650731 eV

  energy without entropy =      -13.81527306  energy(sigma->0) =      -13.80942922
  exchange ACFDT corr.  =         0.00083470  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7302
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time    179.7635: real time    181.4343
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.6839: real time    180.3256
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    360.5791: real time    363.9051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4960413E-05  (-0.6119261E-05)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0012683 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       392.91882911
  -Hartree energ DENC   =      -690.70572463
  -exchange      EXHF   =        33.21563753
  -V(xc)+E(xc)   XCENC  =       -83.56831769
  PAW double counting   =    101055.01525458  -100954.05603388
  entropy T*S    EENTRO =         0.00877075
  eigenvalues    EBANDS =       -35.21625100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80651227 eV

  energy without entropy =      -13.81528301  energy(sigma->0) =      -13.80943585
  exchange ACFDT corr.  =         0.00083580  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9658


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8397       2 -69.8532       3 -69.7603       4 -69.8849       5 -69.8502
 
 
 
 E-fermi :   3.1517     XC(G=0):  -5.1279     alpha+bet : -8.9779

 Fermi energy:         3.1516792077

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8868      1.00000
      2      -9.9845      1.00000
      3      -8.5948      1.00000
      4      -6.7753      1.00000
      5      -4.3772      1.00000
      6      -1.5962      1.00000
      7       1.5257      1.00000
      8       4.5810     -0.00000
      9       5.4168     -0.00000
     10       7.9243     -0.00000
     11       7.9667     -0.00000
     12      11.8926      0.00000
     13      12.1585      0.00000
     14      16.0675      0.00000
     15      16.1404      0.00000
     16      16.2203      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.6124      1.00000
      3      -8.2212      1.00000
      4      -6.3979      1.00000
      5      -3.9924      1.00000
      6      -1.2200      1.00000
      7       1.9049      1.00000
      8       4.9049     -0.00000
      9       5.7264     -0.00000
     10       8.2193     -0.00000
     11       8.2577     -0.00000
     12      11.8430      0.00000
     13      12.1613      0.00000
     14      12.2715      0.00000
     15      12.9009      0.00000
     16      13.7589      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.6124      1.00000
      3      -8.2212      1.00000
      4      -6.3979      1.00000
      5      -3.9924      1.00000
      6      -1.2200      1.00000
      7       1.9049      1.00000
      8       4.9049     -0.00000
      9       5.7264     -0.00000
     10       8.2193     -0.00000
     11       8.2577     -0.00000
     12      11.8430      0.00000
     13      12.1613      0.00000
     14      12.2715      0.00000
     15      12.9003      0.00000
     16      13.7756      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.6124      1.00000
      3      -8.2212      1.00000
      4      -6.3979      1.00000
      5      -3.9924      1.00000
      6      -1.2200      1.00000
      7       1.9049      1.00000
      8       4.9049     -0.00000
      9       5.7264     -0.00000
     10       8.2193     -0.00000
     11       8.2577     -0.00000
     12      11.8430      0.00000
     13      12.1613      0.00000
     14      12.2715      0.00000
     15      12.9003      0.00000
     16      13.7229      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4952      1.00000
      3      -7.0999      1.00000
      4      -5.2656      1.00000
      5      -2.8419      1.00000
      6      -0.0972      1.00000
      7       2.9943      0.98450
      8       5.7516     -0.00000
      9       6.6008     -0.00000
     10       7.3027     -0.00000
     11       7.9349     -0.00000
     12       9.0654      0.00000
     13       9.1944      0.00000
     14       9.4256      0.00000
     15      10.7072      0.00000
     16      12.2383      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4952      1.00000
      3      -7.0999      1.00000
      4      -5.2656      1.00000
      5      -2.8419      1.00000
      6      -0.0972      1.00000
      7       2.9943      0.98450
      8       5.7516     -0.00000
      9       6.6008     -0.00000
     10       7.3027     -0.00000
     11       7.9349     -0.00000
     12       9.0654      0.00000
     13       9.1944      0.00000
     14       9.4256      0.00000
     15      10.7072      0.00000
     16      12.1026      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4952      1.00000
      3      -7.0999      1.00000
      4      -5.2656      1.00000
      5      -2.8419      1.00000
      6      -0.0972      1.00000
      7       2.9943      0.98450
      8       5.7516     -0.00000
      9       6.6008     -0.00000
     10       7.3027     -0.00000
     11       7.9349     -0.00000
     12       9.0654      0.00000
     13       9.1944      0.00000
     14       9.4256      0.00000
     15      10.7072      0.00000
     16      12.0882      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5444      1.00000
      2      -6.6293      1.00000
      3      -5.2295      1.00000
      4      -3.3847      1.00000
      5      -0.9677      1.00000
      6       1.5804      1.00000
      7       2.5616      1.00013
      8       3.5351     -0.01014
      9       4.8048     -0.00000
     10       5.0759     -0.00000
     11       6.5036     -0.00000
     12       7.6136     -0.00000
     13       8.2195     -0.00000
     14       8.6757      0.00000
     15      10.5096      0.00000
     16      10.8115      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5444      1.00000
      2      -6.6293      1.00000
      3      -5.2295      1.00000
      4      -3.3847      1.00000
      5      -0.9677      1.00000
      6       1.5804      1.00000
      7       2.5616      1.00013
      8       3.5351     -0.01014
      9       4.8048     -0.00000
     10       5.0759     -0.00000
     11       6.5036     -0.00000
     12       7.6136     -0.00000
     13       8.2195     -0.00000
     14       8.6757      0.00000
     15      10.5083      0.00000
     16      10.8069      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5444      1.00000
      2      -6.6293      1.00000
      3      -5.2295      1.00000
      4      -3.3847      1.00000
      5      -0.9677      1.00000
      6       1.5804      1.00000
      7       2.5616      1.00013
      8       3.5351     -0.01014
      9       4.8048     -0.00000
     10       5.0759     -0.00000
     11       6.5036     -0.00000
     12       7.6136     -0.00000
     13       8.2195     -0.00000
     14       8.6757      0.00000
     15      10.5132      0.00000
     16      10.8323      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9328      1.00000
      2      -4.0111      1.00000
      3      -2.6275      1.00000
      4      -1.5871      1.00000
      5      -0.9774      1.00000
      6      -0.5702      1.00000
      7       0.7885      1.00000
      8       1.9682      1.00000
      9       2.7836      1.01315
     10       4.3958     -0.00000
     11       5.0622     -0.00000
     12       7.2021     -0.00000
     13       7.4809     -0.00000
     14       9.6523      0.00000
     15      10.0267      0.00000
     16      10.3536      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9328      1.00000
      2      -4.0111      1.00000
      3      -2.6275      1.00000
      4      -1.5871      1.00000
      5      -0.9774      1.00000
      6      -0.5702      1.00000
      7       0.7885      1.00000
      8       1.9682      1.00000
      9       2.7836      1.01315
     10       4.3958     -0.00000
     11       5.0622     -0.00000
     12       7.2021     -0.00000
     13       7.4809     -0.00000
     14       9.6520      0.00000
     15      10.0264      0.00000
     16      10.3538      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9328      1.00000
      2      -4.0111      1.00000
      3      -2.6275      1.00000
      4      -1.5871      1.00000
      5      -0.9774      1.00000
      6      -0.5702      1.00000
      7       0.7885      1.00000
      8       1.9682      1.00000
      9       2.7836      1.01315
     10       4.3958     -0.00000
     11       5.0622     -0.00000
     12       7.2021     -0.00000
     13       7.4809     -0.00000
     14       9.6520      0.00000
     15      10.0241      0.00000
     16      10.3517      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7739      1.00000
      2      -8.8677      1.00000
      3      -7.4738      1.00000
      4      -5.6429      1.00000
      5      -3.2246      1.00000
      6      -0.4695      1.00000
      7       2.6446      1.00102
      8       5.5260     -0.00000
      9       6.3372     -0.00000
     10       8.6853      0.00000
     11       8.7251      0.00000
     12       9.8894      0.00000
     13       9.9699      0.00000
     14      10.4093      0.00000
     15      10.5777      0.00000
     16      11.4238      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7739      1.00000
      2      -8.8677      1.00000
      3      -7.4738      1.00000
      4      -5.6429      1.00000
      5      -3.2246      1.00000
      6      -0.4695      1.00000
      7       2.6446      1.00102
      8       5.5260     -0.00000
      9       6.3372     -0.00000
     10       8.6853      0.00000
     11       8.7251      0.00000
     12       9.8894      0.00000
     13       9.9699      0.00000
     14      10.4093      0.00000
     15      10.5777      0.00000
     16      11.4217      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7739      1.00000
      2      -8.8677      1.00000
      3      -7.4738      1.00000
      4      -5.6429      1.00000
      5      -3.2246      1.00000
      6      -0.4695      1.00000
      7       2.6446      1.00102
      8       5.5260     -0.00000
      9       6.3372     -0.00000
     10       8.6853      0.00000
     11       8.7251      0.00000
     12       9.8894      0.00000
     13       9.9699      0.00000
     14      10.4094      0.00000
     15      10.5777      0.00000
     16      11.6488      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6001     -0.00000
     15       9.0450      0.00000
     16      10.1658      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6001     -0.00000
     15       9.0451      0.00000
     16      10.0752      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6001     -0.00000
     15       9.0450      0.00000
     16      10.0030      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6000     -0.00000
     15       9.0451      0.00000
     16      10.1261      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6000     -0.00000
     15       9.0464      0.00000
     16      10.0501      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6001     -0.00000
     15       9.0463      0.00000
     16      10.0618      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92898
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7764      0.00000
     16       9.4243      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92897
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7778      0.00000
     16       9.4262      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92897
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7797      0.00000
     16       9.4329      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92898
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7778      0.00000
     16       9.4383      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92898
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7873      0.00000
     16       9.4307      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92897
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7766      0.00000
     16       9.4376      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0758      1.00000
      2      -3.0575      1.00000
      3      -2.1538      1.00000
      4      -2.1485      1.00000
      5      -1.0135      1.00000
      6      -0.6222      1.00000
      7       0.8964      1.00000
      8       1.6346      1.00000
      9       3.5779     -0.00502
     10       3.7182     -0.00022
     11       5.7641     -0.00000
     12       6.2189     -0.00000
     13       6.8016     -0.00000
     14       7.6522     -0.00000
     15       8.7981      0.00000
     16       8.8870      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0758      1.00000
      2      -3.0575      1.00000
      3      -2.1538      1.00000
      4      -2.1485      1.00000
      5      -1.0135      1.00000
      6      -0.6222      1.00000
      7       0.8964      1.00000
      8       1.6346      1.00000
      9       3.5779     -0.00502
     10       3.7182     -0.00022
     11       5.7641     -0.00000
     12       6.2190     -0.00000
     13       6.8016     -0.00000
     14       7.6521     -0.00000
     15       8.7977      0.00000
     16       8.8869      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0758      1.00000
      2      -3.0575      1.00000
      3      -2.1538      1.00000
      4      -2.1485      1.00000
      5      -1.0135      1.00000
      6      -0.6222      1.00000
      7       0.8964      1.00000
      8       1.6346      1.00000
      9       3.5779     -0.00502
     10       3.7182     -0.00022
     11       5.7641     -0.00000
     12       6.2189     -0.00000
     13       6.8016     -0.00000
     14       7.6522     -0.00000
     15       8.7984      0.00000
     16       8.8971      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4274      1.00000
      2      -5.5066      1.00000
      3      -4.1074      1.00000
      4      -2.2618      1.00000
      5       0.1151      1.00000
      6       2.5212      1.00004
      7       3.4517     -0.02704
      8       3.7584     -0.00007
      9       4.5376     -0.00000
     10       4.5910     -0.00000
     11       5.5701     -0.00000
     12       5.9217     -0.00000
     13       6.3928     -0.00000
     14       7.3271     -0.00000
     15       7.9875     -0.00000
     16       8.7474      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4274      1.00000
      2      -5.5066      1.00000
      3      -4.1074      1.00000
      4      -2.2618      1.00000
      5       0.1151      1.00000
      6       2.5212      1.00004
      7       3.4517     -0.02704
      8       3.7584     -0.00007
      9       4.5376     -0.00000
     10       4.5910     -0.00000
     11       5.5701     -0.00000
     12       5.9217     -0.00000
     13       6.3928     -0.00000
     14       7.3271     -0.00000
     15       7.9884     -0.00000
     16       9.1099      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4274      1.00000
      2      -5.5066      1.00000
      3      -4.1074      1.00000
      4      -2.2618      1.00000
      5       0.1151      1.00000
      6       2.5212      1.00004
      7       3.4517     -0.02704
      8       3.7584     -0.00007
      9       4.5376     -0.00000
     10       4.5910     -0.00000
     11       5.5701     -0.00000
     12       5.9217     -0.00000
     13       6.3928     -0.00000
     14       7.3272     -0.00000
     15       7.9902     -0.00000
     16       9.0725      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00232
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2863     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00231
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.3610     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00231
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2793     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00232
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2804     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00232
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2852     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00231
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2802     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8752      1.00000
      2      -0.8644      1.00000
      3      -0.8134      1.00000
      4       0.0192      1.00000
      5       0.0666      1.00000
      6       0.0864      1.00000
      7       1.0883      1.00000
      8       1.1199      1.00000
      9       1.8031      1.00000
     10       2.6769      1.00202
     11       4.0886     -0.00000
     12       4.0913     -0.00000
     13       5.9432     -0.00000
     14       5.9775     -0.00000
     15       6.0072     -0.00000
     16       8.0257     -0.00000
 Fermi energy:         3.1516792077

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8868      1.00000
      2      -9.9845      1.00000
      3      -8.5948      1.00000
      4      -6.7753      1.00000
      5      -4.3772      1.00000
      6      -1.5962      1.00000
      7       1.5257      1.00000
      8       4.5810     -0.00000
      9       5.4168     -0.00000
     10       7.9243     -0.00000
     11       7.9667     -0.00000
     12      11.8926      0.00000
     13      12.1585      0.00000
     14      16.0656      0.00000
     15      16.1012      0.00000
     16      16.6058      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.6124      1.00000
      3      -8.2212      1.00000
      4      -6.3979      1.00000
      5      -3.9924      1.00000
      6      -1.2200      1.00000
      7       1.9049      1.00000
      8       4.9049     -0.00000
      9       5.7264     -0.00000
     10       8.2193     -0.00000
     11       8.2577     -0.00000
     12      11.8430      0.00000
     13      12.1613      0.00000
     14      12.2715      0.00000
     15      12.9003      0.00000
     16      13.7229      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.6124      1.00000
      3      -8.2212      1.00000
      4      -6.3979      1.00000
      5      -3.9924      1.00000
      6      -1.2200      1.00000
      7       1.9049      1.00000
      8       4.9049     -0.00000
      9       5.7264     -0.00000
     10       8.2193     -0.00000
     11       8.2577     -0.00000
     12      11.8430      0.00000
     13      12.1613      0.00000
     14      12.2715      0.00000
     15      12.9003      0.00000
     16      13.7288      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.6124      1.00000
      3      -8.2212      1.00000
      4      -6.3979      1.00000
      5      -3.9924      1.00000
      6      -1.2200      1.00000
      7       1.9049      1.00000
      8       4.9049     -0.00000
      9       5.7264     -0.00000
     10       8.2193     -0.00000
     11       8.2577     -0.00000
     12      11.8430      0.00000
     13      12.1613      0.00000
     14      12.2715      0.00000
     15      12.9006      0.00000
     16      13.7302      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4952      1.00000
      3      -7.0999      1.00000
      4      -5.2656      1.00000
      5      -2.8419      1.00000
      6      -0.0972      1.00000
      7       2.9943      0.98450
      8       5.7516     -0.00000
      9       6.6008     -0.00000
     10       7.3027     -0.00000
     11       7.9349     -0.00000
     12       9.0654      0.00000
     13       9.1944      0.00000
     14       9.4256      0.00000
     15      10.7072      0.00000
     16      12.1409      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4952      1.00000
      3      -7.0999      1.00000
      4      -5.2656      1.00000
      5      -2.8419      1.00000
      6      -0.0972      1.00000
      7       2.9943      0.98450
      8       5.7516     -0.00000
      9       6.6008     -0.00000
     10       7.3027     -0.00000
     11       7.9349     -0.00000
     12       9.0654      0.00000
     13       9.1944      0.00000
     14       9.4256      0.00000
     15      10.7072      0.00000
     16      12.1289      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4952      1.00000
      3      -7.0999      1.00000
      4      -5.2656      1.00000
      5      -2.8419      1.00000
      6      -0.0972      1.00000
      7       2.9943      0.98450
      8       5.7516     -0.00000
      9       6.6008     -0.00000
     10       7.3027     -0.00000
     11       7.9349     -0.00000
     12       9.0654      0.00000
     13       9.1944      0.00000
     14       9.4256      0.00000
     15      10.7072      0.00000
     16      12.2098      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5444      1.00000
      2      -6.6293      1.00000
      3      -5.2295      1.00000
      4      -3.3847      1.00000
      5      -0.9677      1.00000
      6       1.5804      1.00000
      7       2.5616      1.00013
      8       3.5351     -0.01014
      9       4.8048     -0.00000
     10       5.0759     -0.00000
     11       6.5036     -0.00000
     12       7.6136     -0.00000
     13       8.2195     -0.00000
     14       8.6757      0.00000
     15      10.5138      0.00000
     16      10.8283      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5444      1.00000
      2      -6.6293      1.00000
      3      -5.2295      1.00000
      4      -3.3847      1.00000
      5      -0.9677      1.00000
      6       1.5804      1.00000
      7       2.5616      1.00013
      8       3.5351     -0.01014
      9       4.8048     -0.00000
     10       5.0759     -0.00000
     11       6.5036     -0.00000
     12       7.6136     -0.00000
     13       8.2195     -0.00000
     14       8.6757      0.00000
     15      10.5097      0.00000
     16      10.8134      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5444      1.00000
      2      -6.6293      1.00000
      3      -5.2295      1.00000
      4      -3.3847      1.00000
      5      -0.9677      1.00000
      6       1.5804      1.00000
      7       2.5616      1.00013
      8       3.5351     -0.01014
      9       4.8048     -0.00000
     10       5.0759     -0.00000
     11       6.5036     -0.00000
     12       7.6136     -0.00000
     13       8.2195     -0.00000
     14       8.6757      0.00000
     15      10.5106      0.00000
     16      10.8204      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9328      1.00000
      2      -4.0111      1.00000
      3      -2.6275      1.00000
      4      -1.5871      1.00000
      5      -0.9774      1.00000
      6      -0.5702      1.00000
      7       0.7885      1.00000
      8       1.9682      1.00000
      9       2.7836      1.01315
     10       4.3958     -0.00000
     11       5.0622     -0.00000
     12       7.2022     -0.00000
     13       7.4809     -0.00000
     14       9.6521      0.00000
     15      10.0338      0.00000
     16      10.3518      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9328      1.00000
      2      -4.0111      1.00000
      3      -2.6275      1.00000
      4      -1.5871      1.00000
      5      -0.9774      1.00000
      6      -0.5702      1.00000
      7       0.7885      1.00000
      8       1.9682      1.00000
      9       2.7836      1.01315
     10       4.3958     -0.00000
     11       5.0622     -0.00000
     12       7.2021     -0.00000
     13       7.4809     -0.00000
     14       9.6522      0.00000
     15      10.0278      0.00000
     16      10.3540      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9328      1.00000
      2      -4.0111      1.00000
      3      -2.6275      1.00000
      4      -1.5871      1.00000
      5      -0.9774      1.00000
      6      -0.5702      1.00000
      7       0.7885      1.00000
      8       1.9682      1.00000
      9       2.7836      1.01315
     10       4.3958     -0.00000
     11       5.0622     -0.00000
     12       7.2022     -0.00000
     13       7.4809     -0.00000
     14       9.6520      0.00000
     15      10.0302      0.00000
     16      10.3534      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7739      1.00000
      2      -8.8677      1.00000
      3      -7.4738      1.00000
      4      -5.6429      1.00000
      5      -3.2246      1.00000
      6      -0.4695      1.00000
      7       2.6446      1.00102
      8       5.5260     -0.00000
      9       6.3372     -0.00000
     10       8.6853      0.00000
     11       8.7251      0.00000
     12       9.8894      0.00000
     13       9.9699      0.00000
     14      10.4093      0.00000
     15      10.5777      0.00000
     16      11.4744      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7739      1.00000
      2      -8.8677      1.00000
      3      -7.4738      1.00000
      4      -5.6429      1.00000
      5      -3.2246      1.00000
      6      -0.4695      1.00000
      7       2.6446      1.00102
      8       5.5260     -0.00000
      9       6.3372     -0.00000
     10       8.6853      0.00000
     11       8.7251      0.00000
     12       9.8894      0.00000
     13       9.9699      0.00000
     14      10.4093      0.00000
     15      10.5777      0.00000
     16      11.4499      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7739      1.00000
      2      -8.8677      1.00000
      3      -7.4738      1.00000
      4      -5.6429      1.00000
      5      -3.2246      1.00000
      6      -0.4695      1.00000
      7       2.6446      1.00102
      8       5.5260     -0.00000
      9       6.3372     -0.00000
     10       8.6853      0.00000
     11       8.7251      0.00000
     12       9.8894      0.00000
     13       9.9699      0.00000
     14      10.4093      0.00000
     15      10.5779      0.00000
     16      11.4184      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6001     -0.00000
     15       9.0452      0.00000
     16      10.1679      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6000     -0.00000
     15       9.0450      0.00000
     16      10.1120      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6002     -0.00000
     15       9.0625      0.00000
     16      10.1347      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6002     -0.00000
     15       9.0461      0.00000
     16      10.0859      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6001     -0.00000
     15       9.0460      0.00000
     16      10.1648      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2885      1.00000
      2      -7.3762      1.00000
      3      -5.9777      1.00000
      4      -4.1345      1.00000
      5      -1.7052      1.00000
      6       0.9968      1.00000
      7       3.8886     -0.00000
      8       5.1043     -0.00000
      9       5.9940     -0.00000
     10       6.8526     -0.00000
     11       7.2005     -0.00000
     12       7.6184     -0.00000
     13       8.2225     -0.00000
     14       8.6002     -0.00000
     15       9.0466      0.00000
     16      10.1589      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92894
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7761      0.00000
     16       9.4261      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92898
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7852      0.00000
     16       9.4177      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92897
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7788      0.00000
     16       9.4276      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92895
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7763      0.00000
     16       9.4229      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92896
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7775      0.00000
     16       9.4352      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -5.1327      1.00000
      3      -3.7352      1.00000
      4      -1.9005      1.00000
      5       0.2705      1.00000
      6       0.7195      1.00000
      7       1.7288      1.00000
      8       3.0266      0.92897
      9       3.4807     -0.02066
     10       4.8068     -0.00000
     11       6.0705     -0.00000
     12       6.8152     -0.00000
     13       7.2749     -0.00000
     14       8.1567     -0.00000
     15       8.7771      0.00000
     16       9.4331      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0758      1.00000
      2      -3.0575      1.00000
      3      -2.1538      1.00000
      4      -2.1485      1.00000
      5      -1.0135      1.00000
      6      -0.6222      1.00000
      7       0.8964      1.00000
      8       1.6346      1.00000
      9       3.5779     -0.00502
     10       3.7182     -0.00022
     11       5.7641     -0.00000
     12       6.2190     -0.00000
     13       6.8016     -0.00000
     14       7.6522     -0.00000
     15       8.8005      0.00000
     16       8.9008      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0758      1.00000
      2      -3.0575      1.00000
      3      -2.1538      1.00000
      4      -2.1485      1.00000
      5      -1.0135      1.00000
      6      -0.6222      1.00000
      7       0.8964      1.00000
      8       1.6346      1.00000
      9       3.5779     -0.00502
     10       3.7182     -0.00022
     11       5.7641     -0.00000
     12       6.2189     -0.00000
     13       6.8016     -0.00000
     14       7.6522     -0.00000
     15       8.7987      0.00000
     16       8.8870      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0758      1.00000
      2      -3.0575      1.00000
      3      -2.1538      1.00000
      4      -2.1485      1.00000
      5      -1.0135      1.00000
      6      -0.6222      1.00000
      7       0.8964      1.00000
      8       1.6346      1.00000
      9       3.5779     -0.00502
     10       3.7182     -0.00022
     11       5.7641     -0.00000
     12       6.2190     -0.00000
     13       6.8016     -0.00000
     14       7.6522     -0.00000
     15       8.8685      0.00000
     16       9.0419      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4274      1.00000
      2      -5.5066      1.00000
      3      -4.1074      1.00000
      4      -2.2618      1.00000
      5       0.1151      1.00000
      6       2.5212      1.00004
      7       3.4517     -0.02704
      8       3.7584     -0.00007
      9       4.5376     -0.00000
     10       4.5910     -0.00000
     11       5.5701     -0.00000
     12       5.9217     -0.00000
     13       6.3928     -0.00000
     14       7.3271     -0.00000
     15       7.9875     -0.00000
     16       8.7932      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4274      1.00000
      2      -5.5066      1.00000
      3      -4.1074      1.00000
      4      -2.2618      1.00000
      5       0.1151      1.00000
      6       2.5212      1.00004
      7       3.4517     -0.02704
      8       3.7584     -0.00007
      9       4.5376     -0.00000
     10       4.5910     -0.00000
     11       5.5701     -0.00000
     12       5.9217     -0.00000
     13       6.3928     -0.00000
     14       7.3271     -0.00000
     15       7.9875     -0.00000
     16       8.9756      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4274      1.00000
      2      -5.5066      1.00000
      3      -4.1074      1.00000
      4      -2.2618      1.00000
      5       0.1151      1.00000
      6       2.5212      1.00004
      7       3.4517     -0.02704
      8       3.7584     -0.00007
      9       4.5376     -0.00000
     10       4.5910     -0.00000
     11       5.5701     -0.00000
     12       5.9217     -0.00000
     13       6.3928     -0.00000
     14       7.3271     -0.00000
     15       7.9875     -0.00000
     16       8.7644      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00230
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.4623     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00231
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2807     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00232
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2845     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00230
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2866     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00231
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2879     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8145      1.00000
      2      -2.8877      1.00000
      3      -1.5168      1.00000
      4      -0.4836      1.00000
      5       0.1135      1.00000
      6       0.5183      1.00000
      7       1.8508      1.00000
      8       2.5551      1.00011
      9       2.9798      1.00232
     10       3.5115     -0.01424
     11       4.1801     -0.00000
     12       5.3146     -0.00000
     13       5.5903     -0.00000
     14       6.3930     -0.00000
     15       7.0706     -0.00000
     16       8.2806     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8752      1.00000
      2      -0.8644      1.00000
      3      -0.8134      1.00000
      4       0.0192      1.00000
      5       0.0666      1.00000
      6       0.0864      1.00000
      7       1.0883      1.00000
      8       1.1199      1.00000
      9       1.8031      1.00000
     10       2.6769      1.00202
     11       4.0886     -0.00000
     12       4.0913     -0.00000
     13       5.9432     -0.00000
     14       5.9775     -0.00000
     15       6.0072     -0.00000
     16       8.0176     -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  15.766  -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  15.766   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
116.186 -62.054  -0.000  -0.093  -0.000   0.000  -0.020   0.000
-62.054  33.143   0.000   0.041   0.000  -0.000   0.012  -0.000
 -0.000   0.000   2.084  -0.000  -0.000  -0.323   0.000   0.000
 -0.093   0.041  -0.000   1.701  -0.000   0.000  -0.261  -0.000
 -0.000   0.000  -0.000  -0.000   2.084   0.000  -0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.020   0.012   0.000  -0.261  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.323  -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    123.8057: real time    124.7581
    FORNL :  cpu time      0.4246: real time      0.4304
    FORCOR:  cpu time      1.9626: real time      1.9746
    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
 -----------------------------------------------------------------------------------------------
   -.247E-05 0.151E-04 0.181E+03   0.409E-13 0.253E-13 -.180E+03   0.156E-05 -.194E-04 -.122E+01
   0.299E-05 0.162E-04 0.910E+02   0.791E-14 0.551E-14 -.910E+02   -.130E-05 -.112E-04 -.649E-01
   0.691E-05 0.462E-05 -.120E+01   -.140E-12 -.786E-13 0.108E+01   -.611E-05 -.877E-05 0.154E+00
   -.915E-05 0.165E-04 -.916E+02   0.125E-12 0.731E-13 0.916E+02   0.125E-04 -.184E-04 0.100E+00
   -.126E-05 0.339E-04 -.180E+03   -.433E-13 -.222E-13 0.179E+03   -.276E-06 -.361E-04 0.995E+00
 -----------------------------------------------------------------------------------------------
   -.284E-05 0.917E-04 0.772E-02   -.971E-14 0.313E-14 -.568E-13   0.642E-05 -.939E-04 -.318E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.095631
      0.00000      0.00000      2.35120         0.000001      0.000006      0.000104
      1.42873      0.82488      4.67030         0.000000     -0.000003      0.027200
      2.85746      1.64976      7.01716         0.000003      0.000000      0.035414
      0.00000      0.00000      9.40850        -0.000003     -0.000001      0.032913
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000005     -0.025278


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80651227 eV

  energy  without entropy=      -13.81528301  energy(sigma->0) =      -13.80943585
 
 d Force = 0.1179540E-02[ 0.108E-02, 0.128E-02]  d Energy = 0.1238598E-02-0.591E-04
 d Force = 0.4026414E+01[ 0.402E+01, 0.403E+01]  d Ewald  = 0.4026415E+01-0.312E-06


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


    POTLOK:  cpu time      1.9545: real time      1.9666


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.148E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  24.0237
 eigenvalue spectrum of G is 24.0237


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


    WAVPRE:  cpu time      0.0061: real time      0.0536
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0502: real time      0.0505
    POTLOK:  cpu time      1.9649: real time      1.9775
    EDDIAG:  cpu time    179.2972: real time    180.9108
    CHARGE:  cpu time      0.1726: real time      0.1746
 writing wavefunctions
     LOOP+:  cpu time   2851.5358: real time   2878.0714


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


    POTLOK:  cpu time      0.7280: real time      0.7345
    SETDIJ:  cpu time      1.2344: real time      1.2403
    TRIAL :  cpu time    180.1740: real time    181.8549
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    182.3167: real time    184.0122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5536999E-01  (-0.3758446E-01)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0024387 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -683.17463597
  -exchange      EXHF   =        33.18234653
  -V(xc)+E(xc)   XCENC  =       -83.57855678
  PAW double counting   =     99655.00600219   -99554.04256351
  entropy T*S    EENTRO =         0.00771255
  eigenvalues    EBANDS =       -31.64543612
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75113732 eV

  energy without entropy =      -13.75884986  energy(sigma->0) =      -13.75370817
  exchange ACFDT corr.  =         0.00069289  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7306
    SETDIJ:  cpu time      1.2349: real time      1.2405
    TRIAL :  cpu time    180.1713: real time    181.8499
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    182.3057: real time    183.9982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2064720E-01  (-0.3109437E-01)
 number of electron      15.0000000 magnetization       0.0000025
 augmentation part       -0.0023520 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -680.24679535
  -exchange      EXHF   =        33.16734067
  -V(xc)+E(xc)   XCENC  =       -83.58388872
  PAW double counting   =     99521.04154278   -99420.07780989
  entropy T*S    EENTRO =         0.00764587
  eigenvalues    EBANDS =       -34.57348309
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77178452 eV

  energy without entropy =      -13.77943039  energy(sigma->0) =      -13.77433314
  exchange ACFDT corr.  =        -0.00067131  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7299
    SETDIJ:  cpu time      1.2310: real time      1.2366
    TRIAL :  cpu time    179.6713: real time    181.3504
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.8006: real time    183.4935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1641920E-01  (-0.1661095E-01)
 number of electron      15.0000000 magnetization       0.0000049
 augmentation part       -0.0022938 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -678.74945603
  -exchange      EXHF   =        33.15642746
  -V(xc)+E(xc)   XCENC  =       -83.58789435
  PAW double counting   =     99468.24576977   -99367.28193805
  entropy T*S    EENTRO =         0.00796851
  eigenvalues    EBANDS =       -36.07235494
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78820372 eV

  energy without entropy =      -13.79617222  energy(sigma->0) =      -13.79085989
  exchange ACFDT corr.  =         0.00051469  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2315: real time      1.2371
    TRIAL :  cpu time    180.4064: real time    182.0860
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.5370: real time    184.2302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089557E-01  (-0.6142511E-02)
 number of electron      15.0000000 magnetization       0.0000063
 augmentation part       -0.0022514 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -679.35578330
  -exchange      EXHF   =        33.15394628
  -V(xc)+E(xc)   XCENC  =       -83.58887890
  PAW double counting   =     99489.61956114   -99388.65604662
  entropy T*S    EENTRO =         0.00823454
  eigenvalues    EBANDS =       -35.47346294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79909929 eV

  energy without entropy =      -13.80733383  energy(sigma->0) =      -13.80184414
  exchange ACFDT corr.  =         0.00065051  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2292: real time      1.2345
    TRIAL :  cpu time    179.9371: real time    181.6056
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.0650: real time    183.7467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4265721E-02  (-0.3685235E-02)
 number of electron      15.0000000 magnetization       0.0000068
 augmentation part       -0.0022062 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -680.17038451
  -exchange      EXHF   =        33.15561713
  -V(xc)+E(xc)   XCENC  =       -83.58842673
  PAW double counting   =     99575.94843412   -99474.98551225
  entropy T*S    EENTRO =         0.00824696
  eigenvalues    EBANDS =       -34.66492385
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80336501 eV

  energy without entropy =      -13.81161197  energy(sigma->0) =      -13.80611400
  exchange ACFDT corr.  =         0.00078283  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7295
    SETDIJ:  cpu time      1.2340: real time      1.2394
    TRIAL :  cpu time    179.8904: real time    181.5598
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1735: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time    182.0241: real time    183.7075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2216832E-02  (-0.2482384E-02)
 number of electron      15.0000000 magnetization       0.0000068
 augmentation part       -0.0021533 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -680.16387490
  -exchange      EXHF   =        33.15686024
  -V(xc)+E(xc)   XCENC  =       -83.58809376
  PAW double counting   =     99693.06649639   -99592.10402749
  entropy T*S    EENTRO =         0.00817497
  eigenvalues    EBANDS =       -34.67478581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80558184 eV

  energy without entropy =      -13.81375681  energy(sigma->0) =      -13.80830683
  exchange ACFDT corr.  =         0.00077367  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7300
    SETDIJ:  cpu time      1.2317: real time      1.2375
    TRIAL :  cpu time    180.3396: real time    182.0074
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    182.4703: real time    184.1515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291197E-02  (-0.9976251E-03)
 number of electron      15.0000000 magnetization       0.0000064
 augmentation part       -0.0020947 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -679.83394098
  -exchange      EXHF   =        33.15720408
  -V(xc)+E(xc)   XCENC  =       -83.58798115
  PAW double counting   =     99823.91062829   -99722.94833322
  entropy T*S    EENTRO =         0.00816859
  eigenvalues    EBANDS =       -35.00622157
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80687304 eV

  energy without entropy =      -13.81504163  energy(sigma->0) =      -13.80959590
  exchange ACFDT corr.  =         0.00073766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2308: real time      1.2366
    TRIAL :  cpu time    179.3527: real time    181.0170
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.4817: real time    183.1600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6927635E-03  (-0.5865231E-03)
 number of electron      15.0000000 magnetization       0.0000061
 augmentation part       -0.0020349 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -679.81538178
  -exchange      EXHF   =        33.15801584
  -V(xc)+E(xc)   XCENC  =       -83.58771069
  PAW double counting   =     99974.64440570   -99873.68217591
  entropy T*S    EENTRO =         0.00822751
  eigenvalues    EBANDS =       -35.02648408
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80756580 eV

  energy without entropy =      -13.81579331  energy(sigma->0) =      -13.81030830
  exchange ACFDT corr.  =         0.00073444  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2322: real time      1.2378
    TRIAL :  cpu time    179.3970: real time    181.0611
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.5284: real time    183.2064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4662059E-03  (-0.3954750E-03)
 number of electron      15.0000000 magnetization       0.0000059
 augmentation part       -0.0019753 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -680.03114335
  -exchange      EXHF   =        33.15875817
  -V(xc)+E(xc)   XCENC  =       -83.58745996
  PAW double counting   =    100124.64764996  -100023.68543783
  entropy T*S    EENTRO =         0.00826985
  eigenvalues    EBANDS =       -34.81222305
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80803201 eV

  energy without entropy =      -13.81630186  energy(sigma->0) =      -13.81078862
  exchange ACFDT corr.  =         0.00076242  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7299
    SETDIJ:  cpu time      1.2365: real time      1.2420
    TRIAL :  cpu time    180.1311: real time    181.7990
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    182.2655: real time    183.9476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2648154E-03  (-0.2710043E-03)
 number of electron      15.0000000 magnetization       0.0000057
 augmentation part       -0.0019192 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -680.12831942
  -exchange      EXHF   =        33.15873104
  -V(xc)+E(xc)   XCENC  =       -83.58747783
  PAW double counting   =    100259.92821019  -100158.96601229
  entropy T*S    EENTRO =         0.00826680
  eigenvalues    EBANDS =       -34.71529491
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80829682 eV

  energy without entropy =      -13.81656362  energy(sigma->0) =      -13.81105242
  exchange ACFDT corr.  =         0.00078102  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2358: real time      1.2414
    TRIAL :  cpu time    180.1155: real time    181.7776
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1715: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.2490: real time    183.9253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811823E-03  (-0.1302274E-03)
 number of electron      15.0000000 magnetization       0.0000056
 augmentation part       -0.0018697 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -680.03459570
  -exchange      EXHF   =        33.15817981
  -V(xc)+E(xc)   XCENC  =       -83.58768838
  PAW double counting   =    100377.57705637  -100276.61479154
  entropy T*S    EENTRO =         0.00825905
  eigenvalues    EBANDS =       -34.80850190
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80847801 eV

  energy without entropy =      -13.81673706  energy(sigma->0) =      -13.81123102
  exchange ACFDT corr.  =         0.00077829  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7297
    SETDIJ:  cpu time      1.2312: real time      1.2371
    TRIAL :  cpu time    180.2969: real time    181.9597
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1731: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    182.4281: real time    184.1046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9329602E-04  (-0.5398145E-04)
 number of electron      15.0000000 magnetization       0.0000053
 augmentation part       -0.0018280 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -679.92744832
  -exchange      EXHF   =        33.15768858
  -V(xc)+E(xc)   XCENC  =       -83.58786995
  PAW double counting   =    100478.52063410  -100377.55833796
  entropy T*S    EENTRO =         0.00826874
  eigenvalues    EBANDS =       -34.91509335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80857130 eV

  energy without entropy =      -13.81684004  energy(sigma->0) =      -13.81132755
  exchange ACFDT corr.  =         0.00077295  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7299
    SETDIJ:  cpu time      1.2307: real time      1.2366
    TRIAL :  cpu time    179.9088: real time    181.5779
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    182.0388: real time    183.7217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4274098E-04  (-0.3408518E-04)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0017932 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -679.92472789
  -exchange      EXHF   =        33.15763694
  -V(xc)+E(xc)   XCENC  =       -83.58790202
  PAW double counting   =    100567.73284390  -100466.77058788
  entropy T*S    EENTRO =         0.00828627
  eigenvalues    EBANDS =       -34.91774236
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80861404 eV

  energy without entropy =      -13.81690031  energy(sigma->0) =      -13.81137613
  exchange ACFDT corr.  =         0.00077711  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7298
    SETDIJ:  cpu time      1.2323: real time      1.2378
    TRIAL :  cpu time    179.5378: real time    181.1973
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.6688: real time    183.3418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2258859E-04  (-0.1857949E-04)
 number of electron      15.0000000 magnetization       0.0000047
 augmentation part       -0.0017637 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -679.97757261
  -exchange      EXHF   =        33.15782384
  -V(xc)+E(xc)   XCENC  =       -83.58785463
  PAW double counting   =    100645.69850163  -100544.73628472
  entropy T*S    EENTRO =         0.00829642
  eigenvalues    EBANDS =       -34.86513294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80863663 eV

  energy without entropy =      -13.81693305  energy(sigma->0) =      -13.81140210
  exchange ACFDT corr.  =         0.00078553  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2317: real time      1.2374
    TRIAL :  cpu time    180.0487: real time    181.7120
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.1796: real time    183.8565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238266E-04  (-0.1039535E-04)
 number of electron      15.0000000 magnetization       0.0000044
 augmentation part       -0.0017386 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -680.00237429
  -exchange      EXHF   =        33.15792537
  -V(xc)+E(xc)   XCENC  =       -83.58783389
  PAW double counting   =    100711.66097938  -100610.69883144
  entropy T*S    EENTRO =         0.00829628
  eigenvalues    EBANDS =       -34.84040711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80864901 eV

  energy without entropy =      -13.81694529  energy(sigma->0) =      -13.81141444
  exchange ACFDT corr.  =         0.00078982  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7298
    SETDIJ:  cpu time      1.2359: real time      1.2416
    TRIAL :  cpu time    179.8132: real time    181.4764
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    178.7872: real time    180.4300
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    360.7347: real time    364.0546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8372968E-05  (-0.6096597E-05)
 number of electron      15.0000000 magnetization       0.0000041
 augmentation part       -0.0017165 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.91221229
  -Hartree energ DENC   =      -679.98873257
  -exchange      EXHF   =        33.15784069
  -V(xc)+E(xc)   XCENC  =       -83.58785700
  PAW double counting   =    100767.28984535  -100666.32773320
  entropy T*S    EENTRO =         0.00829519
  eigenvalues    EBANDS =       -34.85397432
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80865739 eV

  energy without entropy =      -13.81695258  energy(sigma->0) =      -13.81142245
  exchange ACFDT corr.  =         0.00078910  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0166


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8274       2 -69.8313       3 -69.7573       4 -69.8857       5 -69.8576
 
 
 
 E-fermi :   3.1632     XC(G=0):  -5.1358     alpha+bet : -8.9779

 Fermi energy:         3.1632489909

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8327      1.00000
      2      -9.9446      1.00000
      3      -8.5701      1.00000
      4      -6.7656      1.00000
      5      -4.4022      1.00000
      6      -1.5983      1.00000
      7       1.4818      1.00000
      8       4.5430     -0.00000
      9       5.3944     -0.00000
     10       7.9146     -0.00000
     11       7.9361     -0.00000
     12      11.8790      0.00000
     13      12.1397      0.00000
     14      16.1177      0.00000
     15      16.1539      0.00000
     16      16.2043      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4617      1.00000
      2      -9.5724      1.00000
      3      -8.1964      1.00000
      4      -6.3881      1.00000
      5      -4.0175      1.00000
      6      -1.2222      1.00000
      7       1.8613      1.00000
      8       4.8673     -0.00000
      9       5.7041     -0.00000
     10       8.2089     -0.00000
     11       8.2293     -0.00000
     12      11.8800      0.00000
     13      12.1706      0.00000
     14      12.2634      0.00000
     15      12.9155      0.00000
     16      13.7870      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4617      1.00000
      2      -9.5724      1.00000
      3      -8.1964      1.00000
      4      -6.3881      1.00000
      5      -4.0175      1.00000
      6      -1.2222      1.00000
      7       1.8613      1.00000
      8       4.8673     -0.00000
      9       5.7041     -0.00000
     10       8.2089     -0.00000
     11       8.2293     -0.00000
     12      11.8800      0.00000
     13      12.1706      0.00000
     14      12.2634      0.00000
     15      12.9152      0.00000
     16      13.8113      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4617      1.00000
      2      -9.5724      1.00000
      3      -8.1964      1.00000
      4      -6.3881      1.00000
      5      -4.0175      1.00000
      6      -1.2222      1.00000
      7       1.8613      1.00000
      8       4.8673     -0.00000
      9       5.7041     -0.00000
     10       8.2089     -0.00000
     11       8.2293     -0.00000
     12      11.8800      0.00000
     13      12.1706      0.00000
     14      12.2634      0.00000
     15      12.9152      0.00000
     16      13.7472      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3483      1.00000
      2      -8.4548      1.00000
      3      -7.0746      1.00000
      4      -5.2554      1.00000
      5      -2.8669      1.00000
      6      -0.0992      1.00000
      7       2.9538      1.02906
      8       5.7249     -0.00000
      9       6.5836     -0.00000
     10       7.3378     -0.00000
     11       7.9689     -0.00000
     12       9.0602      0.00000
     13       9.2076      0.00000
     14       9.4081      0.00000
     15      10.7178      0.00000
     16      12.2192      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3483      1.00000
      2      -8.4548      1.00000
      3      -7.0746      1.00000
      4      -5.2554      1.00000
      5      -2.8669      1.00000
      6      -0.0992      1.00000
      7       2.9538      1.02906
      8       5.7249     -0.00000
      9       6.5836     -0.00000
     10       7.3378     -0.00000
     11       7.9689     -0.00000
     12       9.0602      0.00000
     13       9.2076      0.00000
     14       9.4081      0.00000
     15      10.7178      0.00000
     16      12.1430      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3483      1.00000
      2      -8.4548      1.00000
      3      -7.0746      1.00000
      4      -5.2554      1.00000
      5      -2.8669      1.00000
      6      -0.0992      1.00000
      7       2.9538      1.02906
      8       5.7249     -0.00000
      9       6.5836     -0.00000
     10       7.3378     -0.00000
     11       7.9689     -0.00000
     12       9.0602      0.00000
     13       9.2076      0.00000
     14       9.4081      0.00000
     15      10.7178      0.00000
     16      12.1361      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4894      1.00000
      2      -6.5883      1.00000
      3      -5.2033      1.00000
      4      -3.3734      1.00000
      5      -0.9907      1.00000
      6       1.5897      1.00000
      7       2.6048      1.00028
      8       3.5702     -0.00714
      9       4.8220     -0.00000
     10       5.0481     -0.00000
     11       6.5152     -0.00000
     12       7.5796     -0.00000
     13       8.1976     -0.00000
     14       8.6551      0.00000
     15      10.4965      0.00000
     16      10.7930      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4894      1.00000
      2      -6.5883      1.00000
      3      -5.2033      1.00000
      4      -3.3734      1.00000
      5      -0.9907      1.00000
      6       1.5897      1.00000
      7       2.6048      1.00028
      8       3.5702     -0.00714
      9       4.8220     -0.00000
     10       5.0481     -0.00000
     11       6.5152     -0.00000
     12       7.5796     -0.00000
     13       8.1976     -0.00000
     14       8.6551      0.00000
     15      10.4953      0.00000
     16      10.7868      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4894      1.00000
      2      -6.5883      1.00000
      3      -5.2033      1.00000
      4      -3.3734      1.00000
      5      -0.9907      1.00000
      6       1.5897      1.00000
      7       2.6048      1.00028
      8       3.5702     -0.00714
      9       4.8220     -0.00000
     10       5.0481     -0.00000
     11       6.5152     -0.00000
     12       7.5796     -0.00000
     13       8.1976     -0.00000
     14       8.6551      0.00000
     15      10.4997      0.00000
     16      10.8119      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8771      1.00000
      2      -3.9690      1.00000
      3      -2.5996      1.00000
      4      -1.5315      1.00000
      5      -0.9507      1.00000
      6      -0.5397      1.00000
      7       0.8082      1.00000
      8       1.9513      1.00000
      9       2.7928      1.01253
     10       4.3947     -0.00000
     11       5.0397     -0.00000
     12       7.1732     -0.00000
     13       7.4700     -0.00000
     14       9.6181      0.00000
     15      10.0148      0.00000
     16      10.3327      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8771      1.00000
      2      -3.9690      1.00000
      3      -2.5996      1.00000
      4      -1.5315      1.00000
      5      -0.9507      1.00000
      6      -0.5397      1.00000
      7       0.8082      1.00000
      8       1.9514      1.00000
      9       2.7928      1.01253
     10       4.3947     -0.00000
     11       5.0397     -0.00000
     12       7.1732     -0.00000
     13       7.4700     -0.00000
     14       9.6179      0.00000
     15      10.0148      0.00000
     16      10.3325      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8771      1.00000
      2      -3.9690      1.00000
      3      -2.5996      1.00000
      4      -1.5315      1.00000
      5      -0.9507      1.00000
      6      -0.5397      1.00000
      7       0.8082      1.00000
      8       1.9513      1.00000
      9       2.7928      1.01253
     10       4.3947     -0.00000
     11       5.0397     -0.00000
     12       7.1732     -0.00000
     13       7.4700     -0.00000
     14       9.6178      0.00000
     15      10.0133      0.00000
     16      10.3337      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7195      1.00000
      2      -8.8274      1.00000
      3      -7.4487      1.00000
      4      -5.6329      1.00000
      5      -3.2497      1.00000
      6      -0.4716      1.00000
      7       2.6023      1.00027
      8       5.4906     -0.00000
      9       6.3156     -0.00000
     10       8.6704      0.00000
     11       8.7245      0.00000
     12       9.9295      0.00000
     13      10.0039      0.00000
     14      10.4500      0.00000
     15      10.6134      0.00000
     16      11.4462      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7195      1.00000
      2      -8.8274      1.00000
      3      -7.4487      1.00000
      4      -5.6329      1.00000
      5      -3.2497      1.00000
      6      -0.4716      1.00000
      7       2.6023      1.00027
      8       5.4906     -0.00000
      9       6.3156     -0.00000
     10       8.6704      0.00000
     11       8.7245      0.00000
     12       9.9295      0.00000
     13      10.0039      0.00000
     14      10.4500      0.00000
     15      10.6134      0.00000
     16      11.4452      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7195      1.00000
      2      -8.8274      1.00000
      3      -7.4487      1.00000
      4      -5.6329      1.00000
      5      -3.2497      1.00000
      6      -0.4716      1.00000
      7       2.6023      1.00027
      8       5.4906     -0.00000
      9       6.3156     -0.00000
     10       8.6704      0.00000
     11       8.7245      0.00000
     12       9.9295      0.00000
     13      10.0039      0.00000
     14      10.4500      0.00000
     15      10.6134      0.00000
     16      11.6255      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16      10.1503      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16      10.0462      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16       9.9837      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16      10.0934      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16      10.0299      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16      10.0326      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91439
      9       3.4871     -0.02212
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1767     -0.00000
     15       8.7568      0.00000
     16       9.4055      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91436
      9       3.4871     -0.02211
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7575      0.00000
     16       9.4045      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91438
      9       3.4871     -0.02211
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1767     -0.00000
     15       8.7568      0.00000
     16       9.4095      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91439
      9       3.4871     -0.02212
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1767     -0.00000
     15       8.7565      0.00000
     16       9.4136      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91438
      9       3.4871     -0.02211
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7601      0.00000
     16       9.4076      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91436
      9       3.4871     -0.02211
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7567      0.00000
     16       9.4153      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0198      1.00000
      2      -3.0012      1.00000
      3      -2.1119      1.00000
      4      -2.1047      1.00000
      5      -0.9822      1.00000
      6      -0.5960      1.00000
      7       0.9086      1.00000
      8       1.6435      1.00000
      9       3.5595     -0.00845
     10       3.6937     -0.00056
     11       5.7790     -0.00000
     12       6.2166     -0.00000
     13       6.8380     -0.00000
     14       7.6812     -0.00000
     15       8.7563      0.00000
     16       8.9031      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0198      1.00000
      2      -3.0012      1.00000
      3      -2.1119      1.00000
      4      -2.1047      1.00000
      5      -0.9823      1.00000
      6      -0.5960      1.00000
      7       0.9086      1.00000
      8       1.6435      1.00000
      9       3.5595     -0.00845
     10       3.6937     -0.00056
     11       5.7790     -0.00000
     12       6.2166     -0.00000
     13       6.8380     -0.00000
     14       7.6812     -0.00000
     15       8.7563      0.00000
     16       8.9033      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0198      1.00000
      2      -3.0012      1.00000
      3      -2.1119      1.00000
      4      -2.1047      1.00000
      5      -0.9822      1.00000
      6      -0.5960      1.00000
      7       0.9086      1.00000
      8       1.6435      1.00000
      9       3.5595     -0.00845
     10       3.6937     -0.00056
     11       5.7790     -0.00000
     12       6.2166     -0.00000
     13       6.8380     -0.00000
     14       7.6812     -0.00000
     15       8.7566      0.00000
     16       8.9072      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3720      1.00000
      2      -5.4650      1.00000
      3      -4.0808      1.00000
      4      -2.2499      1.00000
      5       0.0941      1.00000
      6       2.5374      1.00004
      7       3.5016     -0.01897
      8       3.8014     -0.00003
      9       4.5731     -0.00000
     10       4.6278     -0.00000
     11       5.5999     -0.00000
     12       5.9320     -0.00000
     13       6.3677     -0.00000
     14       7.3363     -0.00000
     15       7.9940     -0.00000
     16       8.7102      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3720      1.00000
      2      -5.4650      1.00000
      3      -4.0808      1.00000
      4      -2.2499      1.00000
      5       0.0941      1.00000
      6       2.5374      1.00004
      7       3.5016     -0.01897
      8       3.8014     -0.00003
      9       4.5731     -0.00000
     10       4.6278     -0.00000
     11       5.5999     -0.00000
     12       5.9320     -0.00000
     13       6.3677     -0.00000
     14       7.3363     -0.00000
     15       7.9941     -0.00000
     16       9.0672      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3720      1.00000
      2      -5.4650      1.00000
      3      -4.0808      1.00000
      4      -2.2499      1.00000
      5       0.0941      1.00000
      6       2.5374      1.00004
      7       3.5016     -0.01897
      8       3.8014     -0.00003
      9       4.5731     -0.00000
     10       4.6278     -0.00000
     11       5.5999     -0.00000
     12       5.9320     -0.00000
     13       6.3677     -0.00000
     14       7.3363     -0.00000
     15       7.9942     -0.00000
     16       9.0150      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0032      0.99038
     10       3.5387     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2578     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0033      0.99034
     10       3.5388     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.3020     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0033      0.99036
     10       3.5387     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2515     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0032      0.99039
     10       3.5387     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2501     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0032      0.99036
     10       3.5387     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2525     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0033      0.99035
     10       3.5388     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2504     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8181      1.00000
      2      -0.8067      1.00000
      3      -0.7574      1.00000
      4       0.0648      1.00000
      5       0.1071      1.00000
      6       0.1317      1.00000
      7       1.1167      1.00000
      8       1.1576      1.00000
      9       1.8236      1.00000
     10       2.6897      1.00204
     11       4.0923     -0.00000
     12       4.1000     -0.00000
     13       5.9147     -0.00000
     14       5.9617     -0.00000
     15       5.9776     -0.00000
     16       8.0257     -0.00000
 Fermi energy:         3.1632489909

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8327      1.00000
      2      -9.9446      1.00000
      3      -8.5701      1.00000
      4      -6.7656      1.00000
      5      -4.4022      1.00000
      6      -1.5983      1.00000
      7       1.4818      1.00000
      8       4.5430     -0.00000
      9       5.3944     -0.00000
     10       7.9146     -0.00000
     11       7.9361     -0.00000
     12      11.8790      0.00000
     13      12.1397      0.00000
     14      16.1134      0.00000
     15      16.1345      0.00000
     16      16.5458      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4617      1.00000
      2      -9.5724      1.00000
      3      -8.1964      1.00000
      4      -6.3881      1.00000
      5      -4.0175      1.00000
      6      -1.2222      1.00000
      7       1.8613      1.00000
      8       4.8673     -0.00000
      9       5.7041     -0.00000
     10       8.2089     -0.00000
     11       8.2293     -0.00000
     12      11.8800      0.00000
     13      12.1706      0.00000
     14      12.2634      0.00000
     15      12.9152      0.00000
     16      13.7471      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4617      1.00000
      2      -9.5724      1.00000
      3      -8.1964      1.00000
      4      -6.3881      1.00000
      5      -4.0175      1.00000
      6      -1.2222      1.00000
      7       1.8613      1.00000
      8       4.8673     -0.00000
      9       5.7041     -0.00000
     10       8.2089     -0.00000
     11       8.2293     -0.00000
     12      11.8800      0.00000
     13      12.1706      0.00000
     14      12.2634      0.00000
     15      12.9152      0.00000
     16      13.7535      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4617      1.00000
      2      -9.5724      1.00000
      3      -8.1964      1.00000
      4      -6.3881      1.00000
      5      -4.0175      1.00000
      6      -1.2222      1.00000
      7       1.8613      1.00000
      8       4.8673     -0.00000
      9       5.7041     -0.00000
     10       8.2089     -0.00000
     11       8.2293     -0.00000
     12      11.8800      0.00000
     13      12.1706      0.00000
     14      12.2634      0.00000
     15      12.9154      0.00000
     16      13.7538      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3483      1.00000
      2      -8.4548      1.00000
      3      -7.0746      1.00000
      4      -5.2554      1.00000
      5      -2.8669      1.00000
      6      -0.0991      1.00000
      7       2.9538      1.02906
      8       5.7249     -0.00000
      9       6.5836     -0.00000
     10       7.3378     -0.00000
     11       7.9689     -0.00000
     12       9.0602      0.00000
     13       9.2076      0.00000
     14       9.4081      0.00000
     15      10.7178      0.00000
     16      12.1623      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3483      1.00000
      2      -8.4548      1.00000
      3      -7.0746      1.00000
      4      -5.2554      1.00000
      5      -2.8669      1.00000
      6      -0.0991      1.00000
      7       2.9538      1.02906
      8       5.7249     -0.00000
      9       6.5836     -0.00000
     10       7.3378     -0.00000
     11       7.9689     -0.00000
     12       9.0602      0.00000
     13       9.2076      0.00000
     14       9.4081      0.00000
     15      10.7178      0.00000
     16      12.1556      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3483      1.00000
      2      -8.4548      1.00000
      3      -7.0746      1.00000
      4      -5.2554      1.00000
      5      -2.8669      1.00000
      6      -0.0991      1.00000
      7       2.9538      1.02906
      8       5.7249     -0.00000
      9       6.5836     -0.00000
     10       7.3378     -0.00000
     11       7.9689     -0.00000
     12       9.0602      0.00000
     13       9.2076      0.00000
     14       9.4081      0.00000
     15      10.7178      0.00000
     16      12.2033      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4894      1.00000
      2      -6.5883      1.00000
      3      -5.2033      1.00000
      4      -3.3734      1.00000
      5      -0.9907      1.00000
      6       1.5898      1.00000
      7       2.6048      1.00028
      8       3.5702     -0.00714
      9       4.8220     -0.00000
     10       5.0481     -0.00000
     11       6.5152     -0.00000
     12       7.5796     -0.00000
     13       8.1976     -0.00000
     14       8.6551      0.00000
     15      10.5004      0.00000
     16      10.8053      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4894      1.00000
      2      -6.5883      1.00000
      3      -5.2033      1.00000
      4      -3.3734      1.00000
      5      -0.9907      1.00000
      6       1.5898      1.00000
      7       2.6048      1.00028
      8       3.5702     -0.00714
      9       4.8220     -0.00000
     10       5.0481     -0.00000
     11       6.5152     -0.00000
     12       7.5796     -0.00000
     13       8.1976     -0.00000
     14       8.6551      0.00000
     15      10.4967      0.00000
     16      10.7927      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4894      1.00000
      2      -6.5883      1.00000
      3      -5.2033      1.00000
      4      -3.3734      1.00000
      5      -0.9907      1.00000
      6       1.5898      1.00000
      7       2.6048      1.00028
      8       3.5702     -0.00714
      9       4.8220     -0.00000
     10       5.0481     -0.00000
     11       6.5152     -0.00000
     12       7.5796     -0.00000
     13       8.1976     -0.00000
     14       8.6551      0.00000
     15      10.4974      0.00000
     16      10.8005      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8771      1.00000
      2      -3.9690      1.00000
      3      -2.5996      1.00000
      4      -1.5315      1.00000
      5      -0.9507      1.00000
      6      -0.5397      1.00000
      7       0.8082      1.00000
      8       1.9514      1.00000
      9       2.7928      1.01253
     10       4.3947     -0.00000
     11       5.0397     -0.00000
     12       7.1732     -0.00000
     13       7.4700     -0.00000
     14       9.6179      0.00000
     15      10.0197      0.00000
     16      10.3336      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8771      1.00000
      2      -3.9690      1.00000
      3      -2.5996      1.00000
      4      -1.5315      1.00000
      5      -0.9507      1.00000
      6      -0.5397      1.00000
      7       0.8082      1.00000
      8       1.9513      1.00000
      9       2.7928      1.01253
     10       4.3947     -0.00000
     11       5.0397     -0.00000
     12       7.1732     -0.00000
     13       7.4700     -0.00000
     14       9.6180      0.00000
     15      10.0157      0.00000
     16      10.3325      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8771      1.00000
      2      -3.9690      1.00000
      3      -2.5996      1.00000
      4      -1.5315      1.00000
      5      -0.9507      1.00000
      6      -0.5397      1.00000
      7       0.8082      1.00000
      8       1.9514      1.00000
      9       2.7928      1.01253
     10       4.3947     -0.00000
     11       5.0397     -0.00000
     12       7.1732     -0.00000
     13       7.4700     -0.00000
     14       9.6179      0.00000
     15      10.0173      0.00000
     16      10.3327      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7195      1.00000
      2      -8.8274      1.00000
      3      -7.4487      1.00000
      4      -5.6329      1.00000
      5      -3.2497      1.00000
      6      -0.4716      1.00000
      7       2.6023      1.00027
      8       5.4906     -0.00000
      9       6.3156     -0.00000
     10       8.6704      0.00000
     11       8.7245      0.00000
     12       9.9295      0.00000
     13      10.0039      0.00000
     14      10.4500      0.00000
     15      10.6134      0.00000
     16      11.4695      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7195      1.00000
      2      -8.8274      1.00000
      3      -7.4487      1.00000
      4      -5.6329      1.00000
      5      -3.2497      1.00000
      6      -0.4716      1.00000
      7       2.6023      1.00027
      8       5.4906     -0.00000
      9       6.3156     -0.00000
     10       8.6704      0.00000
     11       8.7245      0.00000
     12       9.9295      0.00000
     13      10.0039      0.00000
     14      10.4500      0.00000
     15      10.6134      0.00000
     16      11.4575      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7195      1.00000
      2      -8.8274      1.00000
      3      -7.4487      1.00000
      4      -5.6329      1.00000
      5      -3.2497      1.00000
      6      -0.4716      1.00000
      7       2.6023      1.00027
      8       5.4906     -0.00000
      9       6.3156     -0.00000
     10       8.6704      0.00000
     11       8.7245      0.00000
     12       9.9295      0.00000
     13      10.0039      0.00000
     14      10.4500      0.00000
     15      10.6135      0.00000
     16      11.4434      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16      10.1519      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0688      0.00000
     16      10.0875      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2572     -0.00000
     14       8.6268      0.00000
     15       9.0704      0.00000
     16      10.1130      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0690      0.00000
     16      10.0598      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0689      0.00000
     16      10.1478      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2337      1.00000
      2      -7.3354      1.00000
      3      -5.9519      1.00000
      4      -4.1238      1.00000
      5      -1.7296      1.00000
      6       0.9959      1.00000
      7       3.8665     -0.00000
      8       5.1393     -0.00000
      9       6.0283     -0.00000
     10       6.8358     -0.00000
     11       7.2214     -0.00000
     12       7.6009     -0.00000
     13       8.2571     -0.00000
     14       8.6268      0.00000
     15       9.0689      0.00000
     16      10.1402      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91431
      9       3.4871     -0.02211
     10       4.8193     -0.00000
     11       6.0548     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7566      0.00000
     16       9.4033      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91441
      9       3.4871     -0.02212
     10       4.8193     -0.00000
     11       6.0548     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7591      0.00000
     16       9.4036      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91436
      9       3.4871     -0.02212
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7567      0.00000
     16       9.4039      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91432
      9       3.4871     -0.02211
     10       4.8193     -0.00000
     11       6.0548     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7568      0.00000
     16       9.4017      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91435
      9       3.4871     -0.02212
     10       4.8193     -0.00000
     11       6.0548     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7575      0.00000
     16       9.4106      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9983      1.00000
      2      -5.0910      1.00000
      3      -3.7082      1.00000
      4      -1.8879      1.00000
      5       0.2738      1.00000
      6       0.7602      1.00000
      7       1.7585      1.00000
      8       3.0454      0.91440
      9       3.4871     -0.02212
     10       4.8193     -0.00000
     11       6.0547     -0.00000
     12       6.8136     -0.00000
     13       7.2941     -0.00000
     14       8.1768     -0.00000
     15       8.7573      0.00000
     16       9.4089      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0198      1.00000
      2      -3.0012      1.00000
      3      -2.1120      1.00000
      4      -2.1047      1.00000
      5      -0.9823      1.00000
      6      -0.5960      1.00000
      7       0.9086      1.00000
      8       1.6436      1.00000
      9       3.5595     -0.00845
     10       3.6937     -0.00056
     11       5.7790     -0.00000
     12       6.2166     -0.00000
     13       6.8380     -0.00000
     14       7.6812     -0.00000
     15       8.7581      0.00000
     16       8.9092      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0198      1.00000
      2      -3.0012      1.00000
      3      -2.1119      1.00000
      4      -2.1047      1.00000
      5      -0.9822      1.00000
      6      -0.5960      1.00000
      7       0.9086      1.00000
      8       1.6435      1.00000
      9       3.5595     -0.00845
     10       3.6937     -0.00056
     11       5.7790     -0.00000
     12       6.2166     -0.00000
     13       6.8380     -0.00000
     14       7.6812     -0.00000
     15       8.7569      0.00000
     16       8.9032      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0198      1.00000
      2      -3.0012      1.00000
      3      -2.1119      1.00000
      4      -2.1047      1.00000
      5      -0.9823      1.00000
      6      -0.5960      1.00000
      7       0.9086      1.00000
      8       1.6435      1.00000
      9       3.5595     -0.00845
     10       3.6937     -0.00056
     11       5.7790     -0.00000
     12       6.2166     -0.00000
     13       6.8380     -0.00000
     14       7.6812     -0.00000
     15       8.8306      0.00000
     16       8.8875      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3720      1.00000
      2      -5.4650      1.00000
      3      -4.0808      1.00000
      4      -2.2499      1.00000
      5       0.0941      1.00000
      6       2.5374      1.00004
      7       3.5016     -0.01897
      8       3.8014     -0.00003
      9       4.5731     -0.00000
     10       4.6278     -0.00000
     11       5.5999     -0.00000
     12       5.9320     -0.00000
     13       6.3677     -0.00000
     14       7.3363     -0.00000
     15       7.9940     -0.00000
     16       8.7234      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3720      1.00000
      2      -5.4650      1.00000
      3      -4.0808      1.00000
      4      -2.2499      1.00000
      5       0.0941      1.00000
      6       2.5374      1.00004
      7       3.5016     -0.01897
      8       3.8014     -0.00003
      9       4.5731     -0.00000
     10       4.6278     -0.00000
     11       5.5999     -0.00000
     12       5.9320     -0.00000
     13       6.3677     -0.00000
     14       7.3363     -0.00000
     15       7.9940     -0.00000
     16       8.8575      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3720      1.00000
      2      -5.4650      1.00000
      3      -4.0808      1.00000
      4      -2.2499      1.00000
      5       0.0941      1.00000
      6       2.5374      1.00004
      7       3.5016     -0.01897
      8       3.8014     -0.00003
      9       4.5731     -0.00000
     10       4.6278     -0.00000
     11       5.5999     -0.00000
     12       5.9320     -0.00000
     13       6.3677     -0.00000
     14       7.3363     -0.00000
     15       7.9940     -0.00000
     16       8.7178      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0033      0.99030
     10       3.5388     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.4016     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0032      0.99037
     10       3.5387     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2500     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0032      0.99037
     10       3.5388     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2511     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0033      0.99033
     10       3.5388     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2527     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0033      0.99036
     10       3.5388     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2544     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7583      1.00000
      2      -2.8449      1.00000
      3      -1.4887      1.00000
      4      -0.4277      1.00000
      5       0.1408      1.00000
      6       0.5504      1.00000
      7       1.8706      1.00000
      8       2.5852      1.00017
      9       3.0032      0.99038
     10       3.5387     -0.01164
     11       4.1913     -0.00000
     12       5.3284     -0.00000
     13       5.5913     -0.00000
     14       6.3745     -0.00000
     15       7.0782     -0.00000
     16       8.2508     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8181      1.00000
      2      -0.8067      1.00000
      3      -0.7574      1.00000
      4       0.0648      1.00000
      5       0.1071      1.00000
      6       0.1317      1.00000
      7       1.1167      1.00000
      8       1.1576      1.00000
      9       1.8236      1.00000
     10       2.6897      1.00204
     11       4.0923     -0.00000
     12       4.1000     -0.00000
     13       5.9147     -0.00000
     14       5.9617     -0.00000
     15       5.9776     -0.00000
     16       8.0153     -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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.228 -62.076  -0.000  -0.113  -0.000   0.000  -0.018   0.000
-62.076  33.154   0.000   0.051   0.000  -0.000   0.011  -0.000
 -0.000   0.000   2.083  -0.000   0.000  -0.323   0.000   0.000
 -0.113   0.051  -0.000   1.694  -0.000   0.000  -0.260   0.000
 -0.000   0.000   0.000  -0.000   2.083   0.000   0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.018   0.011   0.000  -0.260   0.000  -0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.323  -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    124.8328: real time    125.7857
    FORNL :  cpu time      0.4250: real time      0.4310
    FORCOR:  cpu time      1.9614: real time      1.9735
    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
 -----------------------------------------------------------------------------------------------
   -.415E-05 0.163E-04 0.180E+03   0.403E-13 0.267E-13 -.179E+03   0.293E-05 -.191E-04 -.118E+01
   -.409E-05 0.169E-04 0.901E+02   0.438E-14 0.321E-14 -.901E+02   0.645E-05 -.117E-04 -.281E-01
   0.142E-04 -.664E-06 -.165E+01   -.138E-12 -.832E-13 0.149E+01   -.149E-04 -.350E-05 0.208E+00
   0.147E-05 0.134E-04 -.909E+02   0.124E-12 0.813E-13 0.908E+02   -.103E-06 -.134E-04 0.531E-01
   0.432E-05 0.316E-04 -.178E+03   -.398E-13 -.249E-13 0.177E+03   -.306E-05 -.297E-04 0.889E+00
 -----------------------------------------------------------------------------------------------
   0.115E-04 0.813E-04 0.380E-01   -.971E-14 0.313E-14 0.284E-13   -.867E-05 -.773E-04 -.578E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000003     -0.074582
      0.00000      0.00000      2.35535         0.000001      0.000005      0.018058
      1.42873      0.82488      4.68201        -0.000001     -0.000004      0.039341
      2.85746      1.64976      7.04884         0.000001      0.000000      0.023440
      0.00000      0.00000      9.45616         0.000000      0.000002     -0.006258
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000002     -0.021991


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80865739 eV

  energy  without entropy=      -13.81695258  energy(sigma->0) =      -13.81142245
 
 d Force = 0.1994905E-02[ 0.980E-03, 0.301E-02]  d Energy = 0.2145121E-02-0.150E-03
 d Force = 0.1100661E+02[ 0.110E+02, 0.111E+02]  d Ewald  = 0.1100662E+02-0.540E-05


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


    POTLOK:  cpu time      1.9624: real time      1.9747


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.119E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.5876
 eigenvalue spectrum of G is 19.5876


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


    WAVPRE:  cpu time      0.0061: real time      0.0535
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0503: real time      0.0506
    POTLOK:  cpu time      1.9652: real time      1.9777
    EDDIAG:  cpu time    178.4107: real time    180.0307
    CHARGE:  cpu time      0.1715: real time      0.1734
 writing wavefunctions
     LOOP+:  cpu time   3402.4070: real time   3434.1298


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


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2406: real time      1.2465
    TRIAL :  cpu time    179.9165: real time    181.5959
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    182.0616: real time    183.7558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6932794E-02  (-0.5585271E-02)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0017322 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -682.78980360
  -exchange      EXHF   =        33.16961906
  -V(xc)+E(xc)   XCENC  =       -83.58392277
  PAW double counting   =    100734.51920352  -100633.55829351
  entropy T*S    EENTRO =         0.00851454
  eigenvalues    EBANDS =       -35.83785943
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80171622 eV

  energy without entropy =      -13.81023076  energy(sigma->0) =      -13.80455440
  exchange ACFDT corr.  =         0.00083807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7311
    SETDIJ:  cpu time      1.2391: real time      1.2451
    TRIAL :  cpu time    180.0420: real time    181.7193
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.1813: real time    183.8724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1426499E-02  (-0.6378606E-02)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0016972 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.50846871
  -exchange      EXHF   =        33.17388960
  -V(xc)+E(xc)   XCENC  =       -83.58245784
  PAW double counting   =    100763.27996379  -100662.31909630
  entropy T*S    EENTRO =         0.00853083
  eigenvalues    EBANDS =       -35.12638436
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80314272 eV

  energy without entropy =      -13.81167355  energy(sigma->0) =      -13.80598633
  exchange ACFDT corr.  =         0.00075638  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7304
    SETDIJ:  cpu time      1.2377: real time      1.2433
    TRIAL :  cpu time    179.7953: real time    181.4675
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.9319: real time    183.6179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2339423E-02  (-0.2591097E-02)
 number of electron      15.0000000 magnetization      -0.0000026
 augmentation part       -0.0016582 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.88757501
  -exchange      EXHF   =        33.17696259
  -V(xc)+E(xc)   XCENC  =       -83.58131594
  PAW double counting   =    100793.60374343  -100692.64291926
  entropy T*S    EENTRO =         0.00843773
  eigenvalues    EBANDS =       -34.75380534
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80548214 eV

  energy without entropy =      -13.81391988  energy(sigma->0) =      -13.80829472
  exchange ACFDT corr.  =         0.00087868  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2405: real time      1.2459
    TRIAL :  cpu time    179.6092: real time    181.2781
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.7487: real time    183.4312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1492934E-02  (-0.6200764E-03)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0016225 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.80683362
  -exchange      EXHF   =        33.17824928
  -V(xc)+E(xc)   XCENC  =       -83.58086325
  PAW double counting   =    100824.98994642  -100724.02906918
  entropy T*S    EENTRO =         0.00836472
  eigenvalues    EBANDS =       -34.83773902
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80697508 eV

  energy without entropy =      -13.81533980  energy(sigma->0) =      -13.80976332
  exchange ACFDT corr.  =         0.00083595  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2389: real time      1.2447
    TRIAL :  cpu time    180.3904: real time    182.0610
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1731: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    182.5287: real time    184.2131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4677659E-03  (-0.6370012E-03)
 number of electron      15.0000000 magnetization      -0.0000038
 augmentation part       -0.0015926 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.65098448
  -exchange      EXHF   =        33.17832109
  -V(xc)+E(xc)   XCENC  =       -83.58083861
  PAW double counting   =    100855.42837224  -100754.46737413
  entropy T*S    EENTRO =         0.00835673
  eigenvalues    EBANDS =       -34.99420022
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80744284 eV

  energy without entropy =      -13.81579958  energy(sigma->0) =      -13.81022842
  exchange ACFDT corr.  =         0.00079346  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2414: real time      1.2471
    TRIAL :  cpu time    179.7497: real time    181.4304
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.8899: real time    183.5843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2609936E-03  (-0.5518875E-03)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0015676 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.64934614
  -exchange      EXHF   =        33.17810363
  -V(xc)+E(xc)   XCENC  =       -83.58090873
  PAW double counting   =    100887.54209487  -100786.58099708
  entropy T*S    EENTRO =         0.00836649
  eigenvalues    EBANDS =       -34.99590367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80770383 eV

  energy without entropy =      -13.81607032  energy(sigma->0) =      -13.81049266
  exchange ACFDT corr.  =         0.00078678  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2419: real time      1.2475
    TRIAL :  cpu time    180.1845: real time    181.8626
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.3251: real time    184.0169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359203E-03  (-0.2106421E-03)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0015457 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.71117215
  -exchange      EXHF   =        33.17792144
  -V(xc)+E(xc)   XCENC  =       -83.58099230
  PAW double counting   =    100920.71952333  -100819.75841614
  entropy T*S    EENTRO =         0.00836872
  eigenvalues    EBANDS =       -34.93406699
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80793976 eV

  energy without entropy =      -13.81630848  energy(sigma->0) =      -13.81072933
  exchange ACFDT corr.  =         0.00079088  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2423: real time      1.2480
    TRIAL :  cpu time    179.3207: real time    180.9922
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    181.4619: real time    183.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347646E-03  (-0.7675271E-04)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0015270 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.70178197
  -exchange      EXHF   =        33.17755227
  -V(xc)+E(xc)   XCENC  =       -83.58112369
  PAW double counting   =    100948.76396149  -100847.80282476
  entropy T*S    EENTRO =         0.00835582
  eigenvalues    EBANDS =       -34.94312315
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80807452 eV

  energy without entropy =      -13.81643034  energy(sigma->0) =      -13.81085979
  exchange ACFDT corr.  =         0.00079151  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7303
    SETDIJ:  cpu time      1.2439: real time      1.2497
    TRIAL :  cpu time    179.8298: real time    181.4876
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.9728: real time    183.6445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6211243E-04  (-0.7037622E-04)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0015110 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.64523630
  -exchange      EXHF   =        33.17726737
  -V(xc)+E(xc)   XCENC  =       -83.58123061
  PAW double counting   =    100973.68490365  -100872.72378540
  entropy T*S    EENTRO =         0.00834583
  eigenvalues    EBANDS =       -34.99930773
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80813663 eV

  energy without entropy =      -13.81648247  energy(sigma->0) =      -13.81091858
  exchange ACFDT corr.  =         0.00078503  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2334: real time      1.2390
    TRIAL :  cpu time    179.3677: real time    181.0370
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.4994: real time    183.1826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3835230E-04  (-0.5399370E-04)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0014970 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.62082137
  -exchange      EXHF   =        33.17723716
  -V(xc)+E(xc)   XCENC  =       -83.58125232
  PAW double counting   =    100997.76033523  -100896.79926325
  entropy T*S    EENTRO =         0.00834757
  eigenvalues    EBANDS =       -35.02365283
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80817498 eV

  energy without entropy =      -13.81652255  energy(sigma->0) =      -13.81095751
  exchange ACFDT corr.  =         0.00078102  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7300
    SETDIJ:  cpu time      1.2365: real time      1.2425
    TRIAL :  cpu time    180.4355: real time    182.1113
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.5711: real time    184.2607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3049598E-04  (-0.2339377E-04)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0014844 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.64249800
  -exchange      EXHF   =        33.17736418
  -V(xc)+E(xc)   XCENC  =       -83.58120996
  PAW double counting   =    101021.01023525  -100920.04915622
  entropy T*S    EENTRO =         0.00834941
  eigenvalues    EBANDS =       -35.00218487
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80820548 eV

  energy without entropy =      -13.81655489  energy(sigma->0) =      -13.81098862
  exchange ACFDT corr.  =         0.00078164  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2431: real time      1.2487
    TRIAL :  cpu time    179.7415: real time    181.4046
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    181.8824: real time    183.5592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711142E-04  (-0.9623008E-05)
 number of electron      15.0000000 magnetization      -0.0000037
 augmentation part       -0.0014728 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.67060436
  -exchange      EXHF   =        33.17751949
  -V(xc)+E(xc)   XCENC  =       -83.58115744
  PAW double counting   =    101043.48628658  -100942.52519500
  entropy T*S    EENTRO =         0.00834721
  eigenvalues    EBANDS =       -34.97431783
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80822259 eV

  energy without entropy =      -13.81656980  energy(sigma->0) =      -13.81100500
  exchange ACFDT corr.  =         0.00078243  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7304
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time    179.2934: real time    180.9511
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.7309: real time    180.3751
    CHARGE:  cpu time      0.1723: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    360.1576: real time    363.4733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7777780E-05  (-0.7454078E-05)
 number of electron      15.0000000 magnetization      -0.0000035
 augmentation part       -0.0014628 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68951231
  -Hartree energ DENC   =      -683.67534671
  -exchange      EXHF   =        33.17753165
  -V(xc)+E(xc)   XCENC  =       -83.58113901
  PAW double counting   =    101064.11841021  -100963.15734969
  entropy T*S    EENTRO =         0.00834307
  eigenvalues    EBANDS =       -34.96961658
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80823037 eV

  energy without entropy =      -13.81657344  energy(sigma->0) =      -13.81101139
  exchange ACFDT corr.  =         0.00078088  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0095


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8265       2 -69.8337       3 -69.7564       4 -69.8872       5 -69.8615
 
 
 
 E-fermi :   3.1568     XC(G=0):  -5.1329     alpha+bet : -8.9779

 Fermi energy:         3.1568259953

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8491      1.00000
      2      -9.9589      1.00000
      3      -8.5788      1.00000
      4      -6.7684      1.00000
      5      -4.3934      1.00000
      6      -1.5975      1.00000
      7       1.4960      1.00000
      8       4.5565     -0.00000
      9       5.4021     -0.00000
     10       7.9176     -0.00000
     11       7.9468     -0.00000
     12      11.8832      0.00000
     13      12.1466      0.00000
     14      16.1018      0.00000
     15      16.1268      0.00000
     16      16.1706      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4781      1.00000
      2      -9.5867      1.00000
      3      -8.2051      1.00000
      4      -6.3909      1.00000
      5      -4.0087      1.00000
      6      -1.2214      1.00000
      7       1.8754      1.00000
      8       4.8806     -0.00000
      9       5.7118     -0.00000
     10       8.2124     -0.00000
     11       8.2390     -0.00000
     12      11.8697      0.00000
     13      12.1674      0.00000
     14      12.2659      0.00000
     15      12.9102      0.00000
     16      13.7725      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4781      1.00000
      2      -9.5867      1.00000
      3      -8.2051      1.00000
      4      -6.3909      1.00000
      5      -4.0087      1.00000
      6      -1.2214      1.00000
      7       1.8754      1.00000
      8       4.8806     -0.00000
      9       5.7118     -0.00000
     10       8.2124     -0.00000
     11       8.2390     -0.00000
     12      11.8697      0.00000
     13      12.1674      0.00000
     14      12.2659      0.00000
     15      12.9100      0.00000
     16      13.7962      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4781      1.00000
      2      -9.5867      1.00000
      3      -8.2051      1.00000
      4      -6.3909      1.00000
      5      -4.0087      1.00000
      6      -1.2214      1.00000
      7       1.8754      1.00000
      8       4.8806     -0.00000
      9       5.7118     -0.00000
     10       8.2124     -0.00000
     11       8.2390     -0.00000
     12      11.8697      0.00000
     13      12.1674      0.00000
     14      12.2659      0.00000
     15      12.9100      0.00000
     16      13.7388      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3648      1.00000
      2      -8.4692      1.00000
      3      -7.0834      1.00000
      4      -5.2583      1.00000
      5      -2.8581      1.00000
      6      -0.0983      1.00000
      7       2.9669      1.01973
      8       5.7347     -0.00000
      9       6.5897     -0.00000
     10       7.3276     -0.00000
     11       7.9567     -0.00000
     12       9.0627      0.00000
     13       9.2027      0.00000
     14       9.4140      0.00000
     15      10.7148      0.00000
     16      12.1920      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3648      1.00000
      2      -8.4692      1.00000
      3      -7.0834      1.00000
      4      -5.2583      1.00000
      5      -2.8581      1.00000
      6      -0.0983      1.00000
      7       2.9669      1.01973
      8       5.7347     -0.00000
      9       6.5897     -0.00000
     10       7.3276     -0.00000
     11       7.9567     -0.00000
     12       9.0627      0.00000
     13       9.2027      0.00000
     14       9.4140      0.00000
     15      10.7148      0.00000
     16      12.1241      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3648      1.00000
      2      -8.4692      1.00000
      3      -7.0834      1.00000
      4      -5.2583      1.00000
      5      -2.8581      1.00000
      6      -0.0983      1.00000
      7       2.9669      1.01973
      8       5.7347     -0.00000
      9       6.5897     -0.00000
     10       7.3276     -0.00000
     11       7.9567     -0.00000
     12       9.0627      0.00000
     13       9.2027      0.00000
     14       9.4140      0.00000
     15      10.7148      0.00000
     16      12.1192      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5060      1.00000
      2      -6.6029      1.00000
      3      -5.2124      1.00000
      4      -3.3766      1.00000
      5      -0.9824      1.00000
      6       1.5873      1.00000
      7       2.5916      1.00023
      8       3.5578     -0.00802
      9       4.8164     -0.00000
     10       5.0571     -0.00000
     11       6.5120     -0.00000
     12       7.5917     -0.00000
     13       8.2051     -0.00000
     14       8.6627      0.00000
     15      10.5006      0.00000
     16      10.7974      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5060      1.00000
      2      -6.6029      1.00000
      3      -5.2124      1.00000
      4      -3.3766      1.00000
      5      -0.9824      1.00000
      6       1.5873      1.00000
      7       2.5916      1.00023
      8       3.5578     -0.00802
      9       4.8164     -0.00000
     10       5.0571     -0.00000
     11       6.5120     -0.00000
     12       7.5917     -0.00000
     13       8.2051     -0.00000
     14       8.6627      0.00000
     15      10.4999      0.00000
     16      10.7931      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5060      1.00000
      2      -6.6029      1.00000
      3      -5.2124      1.00000
      4      -3.3766      1.00000
      5      -0.9824      1.00000
      6       1.5873      1.00000
      7       2.5916      1.00023
      8       3.5578     -0.00802
      9       4.8164     -0.00000
     10       5.0571     -0.00000
     11       6.5120     -0.00000
     12       7.5917     -0.00000
     13       8.2051     -0.00000
     14       8.6627      0.00000
     15      10.5028      0.00000
     16      10.8127      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8939      1.00000
      2      -3.9840      1.00000
      3      -2.6091      1.00000
      4      -1.5481      1.00000
      5      -0.9595      1.00000
      6      -0.5504      1.00000
      7       0.8016      1.00000
      8       1.9576      1.00000
      9       2.7904      1.01304
     10       4.3954     -0.00000
     11       5.0479     -0.00000
     12       7.1833     -0.00000
     13       7.4738     -0.00000
     14       9.6301      0.00000
     15      10.0183      0.00000
     16      10.3398      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8939      1.00000
      2      -3.9840      1.00000
      3      -2.6091      1.00000
      4      -1.5481      1.00000
      5      -0.9595      1.00000
      6      -0.5504      1.00000
      7       0.8016      1.00000
      8       1.9576      1.00000
      9       2.7904      1.01304
     10       4.3954     -0.00000
     11       5.0479     -0.00000
     12       7.1833     -0.00000
     13       7.4738     -0.00000
     14       9.6301      0.00000
     15      10.0183      0.00000
     16      10.3398      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8939      1.00000
      2      -3.9840      1.00000
      3      -2.6091      1.00000
      4      -1.5481      1.00000
      5      -0.9595      1.00000
      6      -0.5504      1.00000
      7       0.8016      1.00000
      8       1.9576      1.00000
      9       2.7904      1.01304
     10       4.3954     -0.00000
     11       5.0479     -0.00000
     12       7.1833     -0.00000
     13       7.4738     -0.00000
     14       9.6301      0.00000
     15      10.0172      0.00000
     16      10.3400      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7360      1.00000
      2      -8.8418      1.00000
      3      -7.4574      1.00000
      4      -5.6358      1.00000
      5      -3.2408      1.00000
      6      -0.4707      1.00000
      7       2.6160      1.00043
      8       5.5031     -0.00000
      9       6.3230     -0.00000
     10       8.6761      0.00000
     11       8.7248      0.00000
     12       9.9178      0.00000
     13       9.9942      0.00000
     14      10.4354      0.00000
     15      10.6008      0.00000
     16      11.4354      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7360      1.00000
      2      -8.8418      1.00000
      3      -7.4574      1.00000
      4      -5.6358      1.00000
      5      -3.2408      1.00000
      6      -0.4707      1.00000
      7       2.6160      1.00043
      8       5.5031     -0.00000
      9       6.3230     -0.00000
     10       8.6761      0.00000
     11       8.7248      0.00000
     12       9.9178      0.00000
     13       9.9942      0.00000
     14      10.4354      0.00000
     15      10.6008      0.00000
     16      11.4349      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7360      1.00000
      2      -8.8418      1.00000
      3      -7.4574      1.00000
      4      -5.6358      1.00000
      5      -3.2408      1.00000
      6      -0.4707      1.00000
      7       2.6160      1.00043
      8       5.5031     -0.00000
      9       6.3230     -0.00000
     10       8.6761      0.00000
     11       8.7248      0.00000
     12       9.9178      0.00000
     13       9.9942      0.00000
     14      10.4354      0.00000
     15      10.6008      0.00000
     16      11.5781      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.1536      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.0389      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16       9.9852      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.0917      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.0256      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.0292      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91664
      9       3.4852     -0.02142
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7637      0.00000
     16       9.4097      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91664
      9       3.4852     -0.02143
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7641      0.00000
     16       9.4105      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91663
      9       3.4852     -0.02143
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7642      0.00000
     16       9.4147      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91664
      9       3.4852     -0.02142
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7639      0.00000
     16       9.4188      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91663
      9       3.4852     -0.02143
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7667      0.00000
     16       9.4125      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91664
      9       3.4852     -0.02143
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7638      0.00000
     16       9.4195      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0366      1.00000
      2      -3.0181      1.00000
      3      -2.1265      1.00000
      4      -2.1206      1.00000
      5      -0.9929      1.00000
      6      -0.6050      1.00000
      7       0.9050      1.00000
      8       1.6413      1.00000
      9       3.5663     -0.00693
     10       3.7026     -0.00041
     11       5.7747     -0.00000
     12       6.2178     -0.00000
     13       6.8270     -0.00000
     14       7.6709     -0.00000
     15       8.7703      0.00000
     16       8.8967      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0366      1.00000
      2      -3.0181      1.00000
      3      -2.1265      1.00000
      4      -2.1206      1.00000
      5      -0.9929      1.00000
      6      -0.6050      1.00000
      7       0.9050      1.00000
      8       1.6413      1.00000
      9       3.5663     -0.00693
     10       3.7026     -0.00041
     11       5.7747     -0.00000
     12       6.2178     -0.00000
     13       6.8270     -0.00000
     14       7.6709     -0.00000
     15       8.7703      0.00000
     16       8.8965      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0366      1.00000
      2      -3.0181      1.00000
      3      -2.1265      1.00000
      4      -2.1206      1.00000
      5      -0.9929      1.00000
      6      -0.6050      1.00000
      7       0.9050      1.00000
      8       1.6413      1.00000
      9       3.5663     -0.00693
     10       3.7026     -0.00041
     11       5.7747     -0.00000
     12       6.2178     -0.00000
     13       6.8270     -0.00000
     14       7.6709     -0.00000
     15       8.7705      0.00000
     16       8.9005      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3888      1.00000
      2      -5.4798      1.00000
      3      -4.0899      1.00000
      4      -2.2533      1.00000
      5       0.1018      1.00000
      6       2.5329      1.00005
      7       3.4865     -0.02135
      8       3.7883     -0.00004
      9       4.5606     -0.00000
     10       4.6149     -0.00000
     11       5.5898     -0.00000
     12       5.9284     -0.00000
     13       6.3762     -0.00000
     14       7.3336     -0.00000
     15       7.9925     -0.00000
     16       8.7212      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3888      1.00000
      2      -5.4798      1.00000
      3      -4.0899      1.00000
      4      -2.2533      1.00000
      5       0.1018      1.00000
      6       2.5329      1.00005
      7       3.4865     -0.02135
      8       3.7883     -0.00004
      9       4.5606     -0.00000
     10       4.6149     -0.00000
     11       5.5898     -0.00000
     12       5.9284     -0.00000
     13       6.3762     -0.00000
     14       7.3336     -0.00000
     15       7.9925     -0.00000
     16       9.0526      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3888      1.00000
      2      -5.4798      1.00000
      3      -4.0899      1.00000
      4      -2.2533      1.00000
      5       0.1018      1.00000
      6       2.5329      1.00005
      7       3.4865     -0.02135
      8       3.7883     -0.00004
      9       4.5606     -0.00000
     10       4.6149     -0.00000
     11       5.5898     -0.00000
     12       5.9284     -0.00000
     13       6.3762     -0.00000
     14       7.3336     -0.00000
     15       7.9925     -0.00000
     16       8.9737      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1318      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2638     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1318      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99318
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2909     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1318      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2607     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1318      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99318
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2603     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1317      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2623     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1318      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2604     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8346      1.00000
      2      -0.8247      1.00000
      3      -0.7741      1.00000
      4       0.0489      1.00000
      5       0.0940      1.00000
      6       0.1142      1.00000
      7       1.1092      1.00000
      8       1.1424      1.00000
      9       1.8168      1.00000
     10       2.6858      1.00213
     11       4.0894     -0.00000
     12       4.1001     -0.00000
     13       5.9251     -0.00000
     14       5.9673     -0.00000
     15       5.9883     -0.00000
     16       8.0253     -0.00000
 Fermi energy:         3.1568259953

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8491      1.00000
      2      -9.9589      1.00000
      3      -8.5788      1.00000
      4      -6.7684      1.00000
      5      -4.3934      1.00000
      6      -1.5975      1.00000
      7       1.4960      1.00000
      8       4.5565     -0.00000
      9       5.4021     -0.00000
     10       7.9176     -0.00000
     11       7.9468     -0.00000
     12      11.8832      0.00000
     13      12.1466      0.00000
     14      16.0990      0.00000
     15      16.1124      0.00000
     16      16.4674      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4781      1.00000
      2      -9.5867      1.00000
      3      -8.2051      1.00000
      4      -6.3909      1.00000
      5      -4.0087      1.00000
      6      -1.2214      1.00000
      7       1.8754      1.00000
      8       4.8806     -0.00000
      9       5.7118     -0.00000
     10       8.2124     -0.00000
     11       8.2390     -0.00000
     12      11.8697      0.00000
     13      12.1674      0.00000
     14      12.2659      0.00000
     15      12.9100      0.00000
     16      13.7387      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4781      1.00000
      2      -9.5867      1.00000
      3      -8.2051      1.00000
      4      -6.3909      1.00000
      5      -4.0087      1.00000
      6      -1.2214      1.00000
      7       1.8754      1.00000
      8       4.8806     -0.00000
      9       5.7118     -0.00000
     10       8.2124     -0.00000
     11       8.2390     -0.00000
     12      11.8697      0.00000
     13      12.1674      0.00000
     14      12.2659      0.00000
     15      12.9100      0.00000
     16      13.7439      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4781      1.00000
      2      -9.5867      1.00000
      3      -8.2051      1.00000
      4      -6.3909      1.00000
      5      -4.0087      1.00000
      6      -1.2214      1.00000
      7       1.8754      1.00000
      8       4.8806     -0.00000
      9       5.7118     -0.00000
     10       8.2124     -0.00000
     11       8.2390     -0.00000
     12      11.8697      0.00000
     13      12.1674      0.00000
     14      12.2659      0.00000
     15      12.9101      0.00000
     16      13.7440      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3648      1.00000
      2      -8.4692      1.00000
      3      -7.0834      1.00000
      4      -5.2583      1.00000
      5      -2.8581      1.00000
      6      -0.0983      1.00000
      7       2.9669      1.01972
      8       5.7347     -0.00000
      9       6.5897     -0.00000
     10       7.3276     -0.00000
     11       7.9567     -0.00000
     12       9.0627      0.00000
     13       9.2027      0.00000
     14       9.4140      0.00000
     15      10.7148      0.00000
     16      12.1348      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3648      1.00000
      2      -8.4692      1.00000
      3      -7.0834      1.00000
      4      -5.2583      1.00000
      5      -2.8581      1.00000
      6      -0.0983      1.00000
      7       2.9669      1.01972
      8       5.7347     -0.00000
      9       6.5897     -0.00000
     10       7.3276     -0.00000
     11       7.9567     -0.00000
     12       9.0627      0.00000
     13       9.2027      0.00000
     14       9.4140      0.00000
     15      10.7148      0.00000
     16      12.1297      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3648      1.00000
      2      -8.4692      1.00000
      3      -7.0834      1.00000
      4      -5.2583      1.00000
      5      -2.8581      1.00000
      6      -0.0983      1.00000
      7       2.9669      1.01972
      8       5.7347     -0.00000
      9       6.5897     -0.00000
     10       7.3276     -0.00000
     11       7.9567     -0.00000
     12       9.0627      0.00000
     13       9.2027      0.00000
     14       9.4140      0.00000
     15      10.7148      0.00000
     16      12.1779      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5060      1.00000
      2      -6.6029      1.00000
      3      -5.2124      1.00000
      4      -3.3766      1.00000
      5      -0.9824      1.00000
      6       1.5873      1.00000
      7       2.5916      1.00023
      8       3.5578     -0.00803
      9       4.8164     -0.00000
     10       5.0571     -0.00000
     11       6.5120     -0.00000
     12       7.5917     -0.00000
     13       8.2051     -0.00000
     14       8.6627      0.00000
     15      10.5032      0.00000
     16      10.8081      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5060      1.00000
      2      -6.6029      1.00000
      3      -5.2124      1.00000
      4      -3.3766      1.00000
      5      -0.9824      1.00000
      6       1.5872      1.00000
      7       2.5916      1.00023
      8       3.5578     -0.00803
      9       4.8164     -0.00000
     10       5.0571     -0.00000
     11       6.5120     -0.00000
     12       7.5917     -0.00000
     13       8.2051     -0.00000
     14       8.6627      0.00000
     15      10.5008      0.00000
     16      10.7981      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5060      1.00000
      2      -6.6029      1.00000
      3      -5.2124      1.00000
      4      -3.3766      1.00000
      5      -0.9824      1.00000
      6       1.5873      1.00000
      7       2.5916      1.00023
      8       3.5578     -0.00803
      9       4.8164     -0.00000
     10       5.0571     -0.00000
     11       6.5120     -0.00000
     12       7.5917     -0.00000
     13       8.2051     -0.00000
     14       8.6627      0.00000
     15      10.5012      0.00000
     16      10.8032      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8939      1.00000
      2      -3.9840      1.00000
      3      -2.6091      1.00000
      4      -1.5481      1.00000
      5      -0.9595      1.00000
      6      -0.5504      1.00000
      7       0.8016      1.00000
      8       1.9576      1.00000
      9       2.7904      1.01304
     10       4.3954     -0.00000
     11       5.0479     -0.00000
     12       7.1833     -0.00000
     13       7.4738     -0.00000
     14       9.6301      0.00000
     15      10.0216      0.00000
     16      10.3400      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8939      1.00000
      2      -3.9840      1.00000
      3      -2.6091      1.00000
      4      -1.5481      1.00000
      5      -0.9595      1.00000
      6      -0.5504      1.00000
      7       0.8016      1.00000
      8       1.9576      1.00000
      9       2.7904      1.01304
     10       4.3954     -0.00000
     11       5.0479     -0.00000
     12       7.1833     -0.00000
     13       7.4738     -0.00000
     14       9.6301      0.00000
     15      10.0189      0.00000
     16      10.3398      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8939      1.00000
      2      -3.9840      1.00000
      3      -2.6091      1.00000
      4      -1.5481      1.00000
      5      -0.9595      1.00000
      6      -0.5504      1.00000
      7       0.8016      1.00000
      8       1.9576      1.00000
      9       2.7904      1.01304
     10       4.3954     -0.00000
     11       5.0479     -0.00000
     12       7.1833     -0.00000
     13       7.4738     -0.00000
     14       9.6301      0.00000
     15      10.0200      0.00000
     16      10.3399      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7360      1.00000
      2      -8.8418      1.00000
      3      -7.4574      1.00000
      4      -5.6358      1.00000
      5      -3.2408      1.00000
      6      -0.4707      1.00000
      7       2.6160      1.00043
      8       5.5031     -0.00000
      9       6.3230     -0.00000
     10       8.6761      0.00000
     11       8.7248      0.00000
     12       9.9178      0.00000
     13       9.9942      0.00000
     14      10.4354      0.00000
     15      10.6008      0.00000
     16      11.4511      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7360      1.00000
      2      -8.8418      1.00000
      3      -7.4574      1.00000
      4      -5.6358      1.00000
      5      -3.2408      1.00000
      6      -0.4707      1.00000
      7       2.6160      1.00043
      8       5.5031     -0.00000
      9       6.3230     -0.00000
     10       8.6761      0.00000
     11       8.7248      0.00000
     12       9.9178      0.00000
     13       9.9942      0.00000
     14      10.4354      0.00000
     15      10.6008      0.00000
     16      11.4426      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7360      1.00000
      2      -8.8418      1.00000
      3      -7.4574      1.00000
      4      -5.6358      1.00000
      5      -3.2408      1.00000
      6      -0.4707      1.00000
      7       2.6160      1.00043
      8       5.5031     -0.00000
      9       6.3230     -0.00000
     10       8.6761      0.00000
     11       8.7248      0.00000
     12       9.9178      0.00000
     13       9.9942      0.00000
     14      10.4354      0.00000
     15      10.6008      0.00000
     16      11.4341      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.1551      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.0858      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0610      0.00000
     16      10.1127      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.0524      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.1513      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2503      1.00000
      2      -7.3500      1.00000
      3      -5.9608      1.00000
      4      -4.1269      1.00000
      5      -1.7209      1.00000
      6       0.9965      1.00000
      7       3.8741     -0.00000
      8       5.1289     -0.00000
      9       6.0161     -0.00000
     10       6.8424     -0.00000
     11       7.2145     -0.00000
     12       7.6069     -0.00000
     13       8.2472     -0.00000
     14       8.6176      0.00000
     15       9.0607      0.00000
     16      10.1428      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91666
      9       3.4852     -0.02143
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7637      0.00000
     16       9.4097      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91666
      9       3.4852     -0.02142
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7659      0.00000
     16       9.4084      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91665
      9       3.4852     -0.02142
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7641      0.00000
     16       9.4102      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91666
      9       3.4852     -0.02143
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7637      0.00000
     16       9.4082      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91666
      9       3.4852     -0.02142
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7640      0.00000
     16       9.4162      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0150      1.00000
      2      -5.1058      1.00000
      3      -3.7175      1.00000
      4      -1.8916      1.00000
      5       0.2743      1.00000
      6       0.7474      1.00000
      7       1.7479      1.00000
      8       3.0392      0.91666
      9       3.4852     -0.02142
     10       4.8158     -0.00000
     11       6.0607     -0.00000
     12       6.8152     -0.00000
     13       7.2882     -0.00000
     14       8.1695     -0.00000
     15       8.7639      0.00000
     16       9.4146      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0366      1.00000
      2      -3.0181      1.00000
      3      -2.1265      1.00000
      4      -2.1206      1.00000
      5      -0.9929      1.00000
      6      -0.6050      1.00000
      7       0.9050      1.00000
      8       1.6413      1.00000
      9       3.5663     -0.00693
     10       3.7026     -0.00041
     11       5.7747     -0.00000
     12       6.2178     -0.00000
     13       6.8270     -0.00000
     14       7.6709     -0.00000
     15       8.7711      0.00000
     16       8.9017      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0366      1.00000
      2      -3.0181      1.00000
      3      -2.1265      1.00000
      4      -2.1206      1.00000
      5      -0.9929      1.00000
      6      -0.6050      1.00000
      7       0.9050      1.00000
      8       1.6413      1.00000
      9       3.5663     -0.00693
     10       3.7026     -0.00041
     11       5.7747     -0.00000
     12       6.2178     -0.00000
     13       6.8270     -0.00000
     14       7.6709     -0.00000
     15       8.7706      0.00000
     16       8.8967      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0366      1.00000
      2      -3.0181      1.00000
      3      -2.1265      1.00000
      4      -2.1206      1.00000
      5      -0.9929      1.00000
      6      -0.6050      1.00000
      7       0.9050      1.00000
      8       1.6413      1.00000
      9       3.5663     -0.00693
     10       3.7026     -0.00041
     11       5.7747     -0.00000
     12       6.2178     -0.00000
     13       6.8270     -0.00000
     14       7.6709     -0.00000
     15       8.7894      0.00000
     16       8.9061      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3888      1.00000
      2      -5.4798      1.00000
      3      -4.0899      1.00000
      4      -2.2533      1.00000
      5       0.1018      1.00000
      6       2.5329      1.00005
      7       3.4865     -0.02135
      8       3.7883     -0.00004
      9       4.5606     -0.00000
     10       4.6149     -0.00000
     11       5.5898     -0.00000
     12       5.9284     -0.00000
     13       6.3762     -0.00000
     14       7.3336     -0.00000
     15       7.9925     -0.00000
     16       8.7270      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3888      1.00000
      2      -5.4798      1.00000
      3      -4.0899      1.00000
      4      -2.2533      1.00000
      5       0.1018      1.00000
      6       2.5329      1.00005
      7       3.4865     -0.02135
      8       3.7883     -0.00004
      9       4.5606     -0.00000
     10       4.6149     -0.00000
     11       5.5898     -0.00000
     12       5.9284     -0.00000
     13       6.3762     -0.00000
     14       7.3336     -0.00000
     15       7.9925     -0.00000
     16       8.7927      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3888      1.00000
      2      -5.4798      1.00000
      3      -4.0899      1.00000
      4      -2.2533      1.00000
      5       0.1018      1.00000
      6       2.5329      1.00005
      7       3.4865     -0.02135
      8       3.7883     -0.00004
      9       4.5606     -0.00000
     10       4.6149     -0.00000
     11       5.5898     -0.00000
     12       5.9284     -0.00000
     13       6.3762     -0.00000
     14       7.3336     -0.00000
     15       7.9925     -0.00000
     16       8.7245      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1318      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.3724     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1317      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2603     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1317      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2616     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1317      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99320
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2628     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1317      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99319
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2635     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7752      1.00000
      2      -2.8601      1.00000
      3      -1.4983      1.00000
      4      -0.4444      1.00000
      5       0.1317      1.00000
      6       0.5392      1.00000
      7       1.8640      1.00000
      8       2.5772      1.00015
      9       2.9956      0.99318
     10       3.5295     -0.01227
     11       4.1875     -0.00000
     12       5.3237     -0.00000
     13       5.5913     -0.00000
     14       6.3812     -0.00000
     15       7.0763     -0.00000
     16       8.2607     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8346      1.00000
      2      -0.8247      1.00000
      3      -0.7741      1.00000
      4       0.0489      1.00000
      5       0.0940      1.00000
      6       0.1142      1.00000
      7       1.1092      1.00000
      8       1.1424      1.00000
      9       1.8168      1.00000
     10       2.6858      1.00213
     11       4.0894     -0.00000
     12       4.1001     -0.00000
     13       5.9251     -0.00000
     14       5.9673     -0.00000
     15       5.9883     -0.00000
     16       8.0161     -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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.219 -62.071   0.000  -0.107  -0.000   0.000  -0.018   0.000
-62.071  33.152  -0.000   0.048   0.000  -0.000   0.011  -0.000
  0.000  -0.000   2.083   0.000  -0.000  -0.323  -0.000   0.000
 -0.107   0.048   0.000   1.697   0.000  -0.000  -0.260  -0.000
 -0.000   0.000  -0.000   0.000   2.083   0.000  -0.000  -0.323
  0.000  -0.000  -0.323  -0.000   0.000   0.050   0.000  -0.000
 -0.018   0.011  -0.000  -0.260  -0.000   0.000   0.040  -0.000
  0.000  -0.000   0.000  -0.000  -0.323  -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    123.9500: real time    124.9123
    FORNL :  cpu time      0.4247: real time      0.4304
    FORCOR:  cpu time      1.9662: real time      1.9780
    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
 -----------------------------------------------------------------------------------------------
   -.829E-06 -.621E-05 0.181E+03   0.422E-13 0.322E-13 -.180E+03   0.446E-06 0.859E-05 -.119E+01
   -.211E-05 -.447E-05 0.904E+02   0.191E-14 -.418E-14 -.904E+02   0.255E-05 -.174E-05 -.378E-01
   -.745E-05 0.780E-05 -.143E+01   -.136E-12 -.789E-13 0.129E+01   0.100E-04 -.634E-05 0.187E+00
   -.115E-06 -.133E-04 -.911E+02   0.124E-12 0.764E-13 0.911E+02   0.113E-05 0.114E-04 0.800E-01
   0.960E-05 -.255E-04 -.179E+03   -.415E-13 -.224E-13 0.178E+03   -.110E-04 0.263E-04 0.954E+00
 -----------------------------------------------------------------------------------------------
   0.407E-06 -.428E-04 0.279E-01   -.971E-14 0.313E-14 0.000E+00   0.315E-05 0.382E-04 -.581E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000003     -0.091418
      0.00000      0.00000      2.35443         0.000000     -0.000005      0.012486
      1.42873      0.82488      4.67952         0.000002      0.000002      0.036371
      2.85746      1.64976      7.03887         0.000001     -0.000001      0.030476
      0.00000      0.00000      9.43952        -0.000002      0.000001      0.012086
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000003      0.022867


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80823037 eV

  energy  without entropy=      -13.81657344  energy(sigma->0) =      -13.81101139
 
 d Force =-0.4255406E-03[-0.607E-03,-0.244E-03]  d Energy =-0.4270171E-03 0.148E-05
 d Force =-0.3777300E+01[-0.378E+01,-0.377E+01]  d Ewald  =-0.3777300E+01 0.301E-06


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


    POTLOK:  cpu time      1.9670: real time      1.9794


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.123E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  17.6549
 eigenvalue spectrum of G is 17.6549


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


    WAVPRE:  cpu time      0.0061: real time      0.0782
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0508
    POTLOK:  cpu time      1.9696: real time      1.9821
    EDDIAG:  cpu time    178.7492: real time    180.3718
    CHARGE:  cpu time      0.1715: real time      0.1736
 writing wavefunctions
     LOOP+:  cpu time   2853.9946: real time   2880.6761


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


    POTLOK:  cpu time      0.7246: real time      0.7311
    SETDIJ:  cpu time      1.2292: real time      1.2347
    TRIAL :  cpu time    179.3708: real time    181.0152
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1720: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    181.5050: real time    183.1636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3136423E-02  (-0.6290959E-02)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0015511 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -682.00060009
  -exchange      EXHF   =        33.17037452
  -V(xc)+E(xc)   XCENC  =       -83.58348300
  PAW double counting   =    100992.95701886  -100891.99517157
  entropy T*S    EENTRO =         0.00817587
  eigenvalues    EBANDS =       -34.28149260
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80508617 eV

  energy without entropy =      -13.81326204  energy(sigma->0) =      -13.80781146
  exchange ACFDT corr.  =         0.00074813  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2332: real time      1.2388
    TRIAL :  cpu time    179.8527: real time    181.5084
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.9842: real time    183.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2755871E-03  (-0.8652964E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0015471 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.42720397
  -exchange      EXHF   =        33.16716608
  -V(xc)+E(xc)   XCENC  =       -83.58456219
  PAW double counting   =    100981.48738243  -100880.52549132
  entropy T*S    EENTRO =         0.00815013
  eigenvalues    EBANDS =       -34.85030791
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80481058 eV

  energy without entropy =      -13.81296071  energy(sigma->0) =      -13.80752729
  exchange ACFDT corr.  =         0.00078942  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2277: real time      1.2333
    TRIAL :  cpu time    179.7455: real time    181.3950
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1716: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.8712: real time    183.5349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953592E-02  (-0.3212247E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015480 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.13850845
  -exchange      EXHF   =        33.16511660
  -V(xc)+E(xc)   XCENC  =       -83.58533166
  PAW double counting   =    100988.24016730  -100887.27826264
  entropy T*S    EENTRO =         0.00822324
  eigenvalues    EBANDS =       -35.13812589
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80676417 eV

  energy without entropy =      -13.81498742  energy(sigma->0) =      -13.80950525
  exchange ACFDT corr.  =         0.00071912  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7302
    SETDIJ:  cpu time      1.2379: real time      1.2438
    TRIAL :  cpu time    179.2895: real time    180.9365
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.4268: real time    183.0875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1420608E-02  (-0.2681089E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0015515 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.24458609
  -exchange      EXHF   =        33.16440013
  -V(xc)+E(xc)   XCENC  =       -83.58557228
  PAW double counting   =    100998.36933832  -100897.40752642
  entropy T*S    EENTRO =         0.00827500
  eigenvalues    EBANDS =       -35.03249211
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80818478 eV

  energy without entropy =      -13.81645978  energy(sigma->0) =      -13.81094311
  exchange ACFDT corr.  =         0.00073992  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7304
    SETDIJ:  cpu time      1.2311: real time      1.2366
    TRIAL :  cpu time    179.1886: real time    180.8324
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.3189: real time    182.9761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1815706E-03  (-0.5077859E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0015527 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.40000782
  -exchange      EXHF   =        33.16468554
  -V(xc)+E(xc)   XCENC  =       -83.58549092
  PAW double counting   =    101013.47119025  -100912.50946407
  entropy T*S    EENTRO =         0.00827353
  eigenvalues    EBANDS =       -34.87758476
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80836635 eV

  energy without entropy =      -13.81663988  energy(sigma->0) =      -13.81112420
  exchange ACFDT corr.  =         0.00076568  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2282: real time      1.2337
    TRIAL :  cpu time    179.4954: real time    181.1386
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1722: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.6221: real time    183.2793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3433626E-05  (-0.6195386E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0015502 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.40439666
  -exchange      EXHF   =        33.16501499
  -V(xc)+E(xc)   XCENC  =       -83.58539973
  PAW double counting   =    101029.38104399  -100928.41938799
  entropy T*S    EENTRO =         0.00826361
  eigenvalues    EBANDS =       -34.87354835
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80836979 eV

  energy without entropy =      -13.81663339  energy(sigma->0) =      -13.81112432
  exchange ACFDT corr.  =         0.00076751  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7305
    SETDIJ:  cpu time      1.2307: real time      1.2364
    TRIAL :  cpu time    179.3064: real time    180.9567
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1725: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.4368: real time    183.1006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408698E-03  (-0.2021550E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0015461 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.34244451
  -exchange      EXHF   =        33.16506451
  -V(xc)+E(xc)   XCENC  =       -83.58537239
  PAW double counting   =    101043.92108809  -100942.95946007
  entropy T*S    EENTRO =         0.00826002
  eigenvalues    EBANDS =       -34.93568032
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80851066 eV

  energy without entropy =      -13.81677068  energy(sigma->0) =      -13.81126400
  exchange ACFDT corr.  =         0.00076278  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2306: real time      1.2363
    TRIAL :  cpu time    179.3489: real time    181.0036
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.4782: real time    183.1467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9174342E-04  (-0.2041608E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0015409 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.33910488
  -exchange      EXHF   =        33.16526639
  -V(xc)+E(xc)   XCENC  =       -83.58530666
  PAW double counting   =    101061.18704393  -100960.22543659
  entropy T*S    EENTRO =         0.00827089
  eigenvalues    EBANDS =       -34.93935505
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80860240 eV

  energy without entropy =      -13.81687329  energy(sigma->0) =      -13.81135936
  exchange ACFDT corr.  =         0.00076060  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7299
    SETDIJ:  cpu time      1.2296: real time      1.2349
    TRIAL :  cpu time    179.0802: real time    180.7360
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    181.2075: real time    182.8771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483795E-04  (-0.4702142E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0015352 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.37928158
  -exchange      EXHF   =        33.16541636
  -V(xc)+E(xc)   XCENC  =       -83.58525511
  PAW double counting   =    101077.72444726  -100976.76285669
  entropy T*S    EENTRO =         0.00828025
  eigenvalues    EBANDS =       -34.89938879
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80861724 eV

  energy without entropy =      -13.81689749  energy(sigma->0) =      -13.81137732
  exchange ACFDT corr.  =         0.00076593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7304
    SETDIJ:  cpu time      1.2318: real time      1.2372
    TRIAL :  cpu time    179.3305: real time    180.9868
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.4617: real time    183.1316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5423542E-05  (-0.4964823E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0015296 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.39759343
  -exchange      EXHF   =        33.16539605
  -V(xc)+E(xc)   XCENC  =       -83.58526050
  PAW double counting   =    101091.63149047  -100990.66988509
  entropy T*S    EENTRO =         0.00827883
  eigenvalues    EBANDS =       -34.88108085
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80862266 eV

  energy without entropy =      -13.81690149  energy(sigma->0) =      -13.81138227
  exchange ACFDT corr.  =         0.00076997  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2292: real time      1.2348
    TRIAL :  cpu time    179.8940: real time    181.5427
    CORREC:  cpu time      0.0022: real time      0.0025
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.0225: real time    183.6850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1459454E-04  (-0.1601946E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0015246 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.38085607
  -exchange      EXHF   =        33.16530619
  -V(xc)+E(xc)   XCENC  =       -83.58529703
  PAW double counting   =    101103.46612243  -101002.50449957
  entropy T*S    EENTRO =         0.00827782
  eigenvalues    EBANDS =       -34.89772246
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80863726 eV

  energy without entropy =      -13.81691507  energy(sigma->0) =      -13.81139653
  exchange ACFDT corr.  =         0.00076951  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2311: real time      1.2367
    TRIAL :  cpu time    179.5099: real time    181.1645
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    179.9942: real time    181.6226
    CHARGE:  cpu time      0.1720: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    361.6342: real time    364.9312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8202012E-05  (-0.1850681E-05)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0015206 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.33864618
  -Hartree energ DENC   =      -681.35980536
  -exchange      EXHF   =        33.16518688
  -V(xc)+E(xc)   XCENC  =       -83.58533327
  PAW double counting   =    101112.97447511  -101012.01285641
  entropy T*S    EENTRO =         0.00827967
  eigenvalues    EBANDS =       -34.91863575
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80864546 eV

  energy without entropy =      -13.81692513  energy(sigma->0) =      -13.81140535
  exchange ACFDT corr.  =         0.00076876  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0493


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8326       2 -69.8389       3 -69.7592       4 -69.8851       5 -69.8522
 
 
 
 E-fermi :   3.1606     XC(G=0):  -5.1346     alpha+bet : -8.9779

 Fermi energy:         3.1605701513

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8410      1.00000
      2      -9.9522      1.00000
      3      -8.5746      1.00000
      4      -6.7671      1.00000
      5      -4.3999      1.00000
      6      -1.5990      1.00000
      7       1.4865      1.00000
      8       4.5483     -0.00000
      9       5.3994     -0.00000
     10       7.9164     -0.00000
     11       7.9412     -0.00000
     12      11.8817      0.00000
     13      12.1423      0.00000
     14      16.1080      0.00000
     15      16.1236      0.00000
     16      16.1548      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4700      1.00000
      2      -9.5799      1.00000
      3      -8.2009      1.00000
      4      -6.3896      1.00000
      5      -4.0152      1.00000
      6      -1.2228      1.00000
      7       1.8659      1.00000
      8       4.8726     -0.00000
      9       5.7091     -0.00000
     10       8.2110     -0.00000
     11       8.2340     -0.00000
     12      11.8753      0.00000
     13      12.1686      0.00000
     14      12.2643      0.00000
     15      12.9119      0.00000
     16      13.7744      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4700      1.00000
      2      -9.5799      1.00000
      3      -8.2009      1.00000
      4      -6.3896      1.00000
      5      -4.0152      1.00000
      6      -1.2228      1.00000
      7       1.8659      1.00000
      8       4.8726     -0.00000
      9       5.7091     -0.00000
     10       8.2110     -0.00000
     11       8.2340     -0.00000
     12      11.8753      0.00000
     13      12.1686      0.00000
     14      12.2643      0.00000
     15      12.9118      0.00000
     16      13.7990      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4700      1.00000
      2      -9.5799      1.00000
      3      -8.2009      1.00000
      4      -6.3896      1.00000
      5      -4.0152      1.00000
      6      -1.2228      1.00000
      7       1.8659      1.00000
      8       4.8726     -0.00000
      9       5.7091     -0.00000
     10       8.2110     -0.00000
     11       8.2340     -0.00000
     12      11.8753      0.00000
     13      12.1686      0.00000
     14      12.2643      0.00000
     15      12.9118      0.00000
     16      13.7426      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -8.4624      1.00000
      3      -7.0791      1.00000
      4      -5.2569      1.00000
      5      -2.8646      1.00000
      6      -0.0998      1.00000
      7       2.9581      1.02598
      8       5.7286     -0.00000
      9       6.5877     -0.00000
     10       7.3328     -0.00000
     11       7.9621     -0.00000
     12       9.0616      0.00000
     13       9.2054      0.00000
     14       9.4105      0.00000
     15      10.7162      0.00000
     16      12.1833      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -8.4624      1.00000
      3      -7.0791      1.00000
      4      -5.2569      1.00000
      5      -2.8646      1.00000
      6      -0.0998      1.00000
      7       2.9581      1.02598
      8       5.7286     -0.00000
      9       6.5877     -0.00000
     10       7.3328     -0.00000
     11       7.9621     -0.00000
     12       9.0616      0.00000
     13       9.2054      0.00000
     14       9.4105      0.00000
     15      10.7162      0.00000
     16      12.1293      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -8.4624      1.00000
      3      -7.0791      1.00000
      4      -5.2569      1.00000
      5      -2.8646      1.00000
      6      -0.0998      1.00000
      7       2.9581      1.02598
      8       5.7286     -0.00000
      9       6.5877     -0.00000
     10       7.3328     -0.00000
     11       7.9621     -0.00000
     12       9.0616      0.00000
     13       9.2054      0.00000
     14       9.4105      0.00000
     15      10.7162      0.00000
     16      12.1262      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4977      1.00000
      2      -6.5960      1.00000
      3      -5.2080      1.00000
      4      -3.3750      1.00000
      5      -0.9886      1.00000
      6       1.5877      1.00000
      7       2.5981      1.00027
      8       3.5636     -0.00749
      9       4.8190     -0.00000
     10       5.0505     -0.00000
     11       6.5136     -0.00000
     12       7.5843     -0.00000
     13       8.2025     -0.00000
     14       8.6569      0.00000
     15      10.4981      0.00000
     16      10.7930      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4977      1.00000
      2      -6.5960      1.00000
      3      -5.2079      1.00000
      4      -3.3750      1.00000
      5      -0.9886      1.00000
      6       1.5877      1.00000
      7       2.5981      1.00027
      8       3.5636     -0.00749
      9       4.8190     -0.00000
     10       5.0505     -0.00000
     11       6.5136     -0.00000
     12       7.5843     -0.00000
     13       8.2025     -0.00000
     14       8.6570      0.00000
     15      10.4976      0.00000
     16      10.7892      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4977      1.00000
      2      -6.5960      1.00000
      3      -5.2079      1.00000
      4      -3.3750      1.00000
      5      -0.9886      1.00000
      6       1.5877      1.00000
      7       2.5981      1.00027
      8       3.5636     -0.00749
      9       4.8190     -0.00000
     10       5.0505     -0.00000
     11       6.5136     -0.00000
     12       7.5843     -0.00000
     13       8.2025     -0.00000
     14       8.6569      0.00000
     15      10.4999      0.00000
     16      10.8055      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8855      1.00000
      2      -3.9769      1.00000
      3      -2.6044      1.00000
      4      -1.5398      1.00000
      5      -0.9551      1.00000
      6      -0.5453      1.00000
      7       0.8047      1.00000
      8       1.9528      1.00000
      9       2.7913      1.01285
     10       4.3940     -0.00000
     11       5.0418     -0.00000
     12       7.1765     -0.00000
     13       7.4703     -0.00000
     14       9.6227      0.00000
     15      10.0145      0.00000
     16      10.3374      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8855      1.00000
      2      -3.9769      1.00000
      3      -2.6044      1.00000
      4      -1.5398      1.00000
      5      -0.9551      1.00000
      6      -0.5453      1.00000
      7       0.8047      1.00000
      8       1.9528      1.00000
      9       2.7913      1.01285
     10       4.3940     -0.00000
     11       5.0418     -0.00000
     12       7.1765     -0.00000
     13       7.4703     -0.00000
     14       9.6226      0.00000
     15      10.0145      0.00000
     16      10.3373      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8855      1.00000
      2      -3.9769      1.00000
      3      -2.6044      1.00000
      4      -1.5398      1.00000
      5      -0.9551      1.00000
      6      -0.5453      1.00000
      7       0.8047      1.00000
      8       1.9528      1.00000
      9       2.7913      1.01285
     10       4.3940     -0.00000
     11       5.0418     -0.00000
     12       7.1765     -0.00000
     13       7.4703     -0.00000
     14       9.6226      0.00000
     15      10.0138      0.00000
     16      10.3379      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.8350      1.00000
      3      -7.4532      1.00000
      4      -5.6344      1.00000
      5      -3.2474      1.00000
      6      -0.4722      1.00000
      7       2.6069      1.00033
      8       5.4955     -0.00000
      9       6.3205     -0.00000
     10       8.6732      0.00000
     11       8.7253      0.00000
     12       9.9232      0.00000
     13       9.9985      0.00000
     14      10.4426      0.00000
     15      10.6067      0.00000
     16      11.4393      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.8350      1.00000
      3      -7.4532      1.00000
      4      -5.6344      1.00000
      5      -3.2474      1.00000
      6      -0.4722      1.00000
      7       2.6069      1.00033
      8       5.4955     -0.00000
      9       6.3205     -0.00000
     10       8.6732      0.00000
     11       8.7253      0.00000
     12       9.9232      0.00000
     13       9.9985      0.00000
     14      10.4426      0.00000
     15      10.6067      0.00000
     16      11.4390      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.8350      1.00000
      3      -7.4532      1.00000
      4      -5.6344      1.00000
      5      -3.2474      1.00000
      6      -0.4722      1.00000
      7       2.6069      1.00033
      8       5.4955     -0.00000
      9       6.3205     -0.00000
     10       8.6732      0.00000
     11       8.7253      0.00000
     12       9.9232      0.00000
     13       9.9985      0.00000
     14      10.4426      0.00000
     15      10.6067      0.00000
     16      11.5463      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.1499      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8685     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.0233      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16       9.9795      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.0781      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.0154      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.0179      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7587      0.00000
     16       9.4064      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91514
      9       3.4852     -0.02178
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7588      0.00000
     16       9.4066      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7588      0.00000
     16       9.4101      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7587      0.00000
     16       9.4139      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7601      0.00000
     16       9.4085      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7587      0.00000
     16       9.4146      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0282      1.00000
      2      -3.0096      1.00000
      3      -2.1197      1.00000
      4      -2.1127      1.00000
      5      -0.9877      1.00000
      6      -0.6004      1.00000
      7       0.9069      1.00000
      8       1.6423      1.00000
      9       3.5614     -0.00780
     10       3.6956     -0.00049
     11       5.7764     -0.00000
     12       6.2159     -0.00000
     13       6.8323     -0.00000
     14       7.6758     -0.00000
     15       8.7603      0.00000
     16       8.8994      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0282      1.00000
      2      -3.0096      1.00000
      3      -2.1197      1.00000
      4      -2.1127      1.00000
      5      -0.9877      1.00000
      6      -0.6004      1.00000
      7       0.9069      1.00000
      8       1.6423      1.00000
      9       3.5614     -0.00780
     10       3.6956     -0.00049
     11       5.7764     -0.00000
     12       6.2159     -0.00000
     13       6.8323     -0.00000
     14       7.6758     -0.00000
     15       8.7602      0.00000
     16       8.8993      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0282      1.00000
      2      -3.0096      1.00000
      3      -2.1197      1.00000
      4      -2.1127      1.00000
      5      -0.9877      1.00000
      6      -0.6004      1.00000
      7       0.9069      1.00000
      8       1.6423      1.00000
      9       3.5614     -0.00780
     10       3.6956     -0.00049
     11       5.7764     -0.00000
     12       6.2159     -0.00000
     13       6.8323     -0.00000
     14       7.6758     -0.00000
     15       8.7603      0.00000
     16       8.9018      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -5.4728      1.00000
      3      -4.0855      1.00000
      4      -2.2516      1.00000
      5       0.0960      1.00000
      6       2.5344      1.00005
      7       3.4940     -0.01965
      8       3.7948     -0.00003
      9       4.5665     -0.00000
     10       4.6209     -0.00000
     11       5.5947     -0.00000
     12       5.9301     -0.00000
     13       6.3697     -0.00000
     14       7.3351     -0.00000
     15       7.9931     -0.00000
     16       8.7133      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -5.4728      1.00000
      3      -4.0855      1.00000
      4      -2.2516      1.00000
      5       0.0960      1.00000
      6       2.5344      1.00005
      7       3.4940     -0.01964
      8       3.7948     -0.00003
      9       4.5665     -0.00000
     10       4.6209     -0.00000
     11       5.5947     -0.00000
     12       5.9301     -0.00000
     13       6.3697     -0.00000
     14       7.3351     -0.00000
     15       7.9931     -0.00000
     16       9.0228      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -5.4728      1.00000
      3      -4.0855      1.00000
      4      -2.2516      1.00000
      5       0.0960      1.00000
      6       2.5344      1.00005
      7       3.4940     -0.01965
      8       3.7948     -0.00003
      9       4.5665     -0.00000
     10       4.6209     -0.00000
     11       5.5947     -0.00000
     12       5.9301     -0.00000
     13       6.3697     -0.00000
     14       7.3351     -0.00000
     15       7.9931     -0.00000
     16       8.9023      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1885     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2563     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1886     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2738     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1886     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2540     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1885     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2535     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1885     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2547     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1885     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2536     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8265      1.00000
      2      -0.8153      1.00000
      3      -0.7657      1.00000
      4       0.0567      1.00000
      5       0.0996      1.00000
      6       0.1232      1.00000
      7       1.1122      1.00000
      8       1.1506      1.00000
      9       1.8204      1.00000
     10       2.6881      1.00211
     11       4.0928     -0.00000
     12       4.0977     -0.00000
     13       5.9191     -0.00000
     14       5.9617     -0.00000
     15       5.9801     -0.00000
     16       8.0241     -0.00000
 Fermi energy:         3.1605701513

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8410      1.00000
      2      -9.9522      1.00000
      3      -8.5746      1.00000
      4      -6.7671      1.00000
      5      -4.3999      1.00000
      6      -1.5990      1.00000
      7       1.4865      1.00000
      8       4.5483     -0.00000
      9       5.3994     -0.00000
     10       7.9164     -0.00000
     11       7.9412     -0.00000
     12      11.8817      0.00000
     13      12.1423      0.00000
     14      16.1054      0.00000
     15      16.1154      0.00000
     16      16.4133      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4700      1.00000
      2      -9.5799      1.00000
      3      -8.2009      1.00000
      4      -6.3896      1.00000
      5      -4.0152      1.00000
      6      -1.2228      1.00000
      7       1.8659      1.00000
      8       4.8726     -0.00000
      9       5.7091     -0.00000
     10       8.2110     -0.00000
     11       8.2340     -0.00000
     12      11.8753      0.00000
     13      12.1686      0.00000
     14      12.2643      0.00000
     15      12.9118      0.00000
     16      13.7425      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4700      1.00000
      2      -9.5799      1.00000
      3      -8.2009      1.00000
      4      -6.3896      1.00000
      5      -4.0152      1.00000
      6      -1.2228      1.00000
      7       1.8659      1.00000
      8       4.8726     -0.00000
      9       5.7091     -0.00000
     10       8.2110     -0.00000
     11       8.2340     -0.00000
     12      11.8753      0.00000
     13      12.1686      0.00000
     14      12.2643      0.00000
     15      12.9118      0.00000
     16      13.7473      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4700      1.00000
      2      -9.5799      1.00000
      3      -8.2009      1.00000
      4      -6.3896      1.00000
      5      -4.0152      1.00000
      6      -1.2228      1.00000
      7       1.8659      1.00000
      8       4.8726     -0.00000
      9       5.7091     -0.00000
     10       8.2110     -0.00000
     11       8.2340     -0.00000
     12      11.8753      0.00000
     13      12.1686      0.00000
     14      12.2643      0.00000
     15      12.9118      0.00000
     16      13.7473      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -8.4624      1.00000
      3      -7.0791      1.00000
      4      -5.2569      1.00000
      5      -2.8646      1.00000
      6      -0.0998      1.00000
      7       2.9581      1.02599
      8       5.7286     -0.00000
      9       6.5877     -0.00000
     10       7.3328     -0.00000
     11       7.9621     -0.00000
     12       9.0616      0.00000
     13       9.2054      0.00000
     14       9.4105      0.00000
     15      10.7162      0.00000
     16      12.1351      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -8.4624      1.00000
      3      -7.0791      1.00000
      4      -5.2569      1.00000
      5      -2.8646      1.00000
      6      -0.0998      1.00000
      7       2.9581      1.02599
      8       5.7286     -0.00000
      9       6.5877     -0.00000
     10       7.3328     -0.00000
     11       7.9621     -0.00000
     12       9.0616      0.00000
     13       9.2054      0.00000
     14       9.4105      0.00000
     15      10.7162      0.00000
     16      12.1319      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -8.4624      1.00000
      3      -7.0791      1.00000
      4      -5.2569      1.00000
      5      -2.8646      1.00000
      6      -0.0998      1.00000
      7       2.9581      1.02599
      8       5.7286     -0.00000
      9       6.5877     -0.00000
     10       7.3328     -0.00000
     11       7.9621     -0.00000
     12       9.0616      0.00000
     13       9.2054      0.00000
     14       9.4105      0.00000
     15      10.7162      0.00000
     16      12.1712      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4977      1.00000
      2      -6.5960      1.00000
      3      -5.2080      1.00000
      4      -3.3750      1.00000
      5      -0.9886      1.00000
      6       1.5877      1.00000
      7       2.5981      1.00027
      8       3.5636     -0.00749
      9       4.8190     -0.00000
     10       5.0505     -0.00000
     11       6.5136     -0.00000
     12       7.5843     -0.00000
     13       8.2025     -0.00000
     14       8.6570      0.00000
     15      10.5003      0.00000
     16      10.8017      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4977      1.00000
      2      -6.5960      1.00000
      3      -5.2080      1.00000
      4      -3.3750      1.00000
      5      -0.9886      1.00000
      6       1.5877      1.00000
      7       2.5981      1.00027
      8       3.5636     -0.00749
      9       4.8190     -0.00000
     10       5.0505     -0.00000
     11       6.5136     -0.00000
     12       7.5843     -0.00000
     13       8.2025     -0.00000
     14       8.6570      0.00000
     15      10.4983      0.00000
     16      10.7936      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4977      1.00000
      2      -6.5960      1.00000
      3      -5.2080      1.00000
      4      -3.3750      1.00000
      5      -0.9886      1.00000
      6       1.5877      1.00000
      7       2.5981      1.00027
      8       3.5636     -0.00749
      9       4.8190     -0.00000
     10       5.0505     -0.00000
     11       6.5136     -0.00000
     12       7.5843     -0.00000
     13       8.2025     -0.00000
     14       8.6569      0.00000
     15      10.4986      0.00000
     16      10.7977      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8855      1.00000
      2      -3.9769      1.00000
      3      -2.6044      1.00000
      4      -1.5398      1.00000
      5      -0.9551      1.00000
      6      -0.5453      1.00000
      7       0.8047      1.00000
      8       1.9529      1.00000
      9       2.7913      1.01285
     10       4.3940     -0.00000
     11       5.0418     -0.00000
     12       7.1765     -0.00000
     13       7.4703     -0.00000
     14       9.6226      0.00000
     15      10.0170      0.00000
     16      10.3378      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8855      1.00000
      2      -3.9769      1.00000
      3      -2.6044      1.00000
      4      -1.5398      1.00000
      5      -0.9551      1.00000
      6      -0.5453      1.00000
      7       0.8047      1.00000
      8       1.9528      1.00000
      9       2.7913      1.01285
     10       4.3940     -0.00000
     11       5.0418     -0.00000
     12       7.1765     -0.00000
     13       7.4703     -0.00000
     14       9.6226      0.00000
     15      10.0149      0.00000
     16      10.3373      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8855      1.00000
      2      -3.9769      1.00000
      3      -2.6044      1.00000
      4      -1.5398      1.00000
      5      -0.9551      1.00000
      6      -0.5453      1.00000
      7       0.8047      1.00000
      8       1.9528      1.00000
      9       2.7913      1.01285
     10       4.3940     -0.00000
     11       5.0418     -0.00000
     12       7.1765     -0.00000
     13       7.4703     -0.00000
     14       9.6226      0.00000
     15      10.0157      0.00000
     16      10.3374      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.8350      1.00000
      3      -7.4532      1.00000
      4      -5.6344      1.00000
      5      -3.2474      1.00000
      6      -0.4722      1.00000
      7       2.6069      1.00033
      8       5.4955     -0.00000
      9       6.3205     -0.00000
     10       8.6732      0.00000
     11       8.7253      0.00000
     12       9.9232      0.00000
     13       9.9985      0.00000
     14      10.4426      0.00000
     15      10.6067      0.00000
     16      11.4487      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.8350      1.00000
      3      -7.4532      1.00000
      4      -5.6344      1.00000
      5      -3.2474      1.00000
      6      -0.4722      1.00000
      7       2.6069      1.00033
      8       5.4955     -0.00000
      9       6.3205     -0.00000
     10       8.6732      0.00000
     11       8.7253      0.00000
     12       9.9232      0.00000
     13       9.9985      0.00000
     14      10.4426      0.00000
     15      10.6067      0.00000
     16      11.4437      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.8350      1.00000
      3      -7.4532      1.00000
      4      -5.6344      1.00000
      5      -3.2474      1.00000
      6      -0.4722      1.00000
      7       2.6069      1.00033
      8       5.4955     -0.00000
      9       6.3205     -0.00000
     10       8.6732      0.00000
     11       8.7253      0.00000
     12       9.9232      0.00000
     13       9.9985      0.00000
     14      10.4426      0.00000
     15      10.6067      0.00000
     16      11.4383      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.1511      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.0740      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.1035      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.0377      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.1469      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2420      1.00000
      2      -7.3431      1.00000
      3      -5.9565      1.00000
      4      -4.1254      1.00000
      5      -1.7274      1.00000
      6       0.9952      1.00000
      7       3.8686     -0.00000
      8       5.1338     -0.00000
      9       6.0216     -0.00000
     10       6.8381     -0.00000
     11       7.2179     -0.00000
     12       7.6048     -0.00000
     13       8.2520     -0.00000
     14       8.6223      0.00000
     15       9.0641      0.00000
     16      10.1372      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02178
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7586      0.00000
     16       9.4058      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91514
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7597      0.00000
     16       9.4058      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91514
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7587      0.00000
     16       9.4062      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7587      0.00000
     16       9.4047      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91513
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7588      0.00000
     16       9.4115      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0066      1.00000
      2      -5.0988      1.00000
      3      -3.7130      1.00000
      4      -1.8897      1.00000
      5       0.2726      1.00000
      6       0.7535      1.00000
      7       1.7527      1.00000
      8       3.0421      0.91514
      9       3.4852     -0.02179
     10       4.8175     -0.00000
     11       6.0563     -0.00000
     12       6.8128     -0.00000
     13       7.2905     -0.00000
     14       8.1723     -0.00000
     15       8.7588      0.00000
     16       9.4099      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0282      1.00000
      2      -3.0096      1.00000
      3      -2.1197      1.00000
      4      -2.1127      1.00000
      5      -0.9877      1.00000
      6      -0.6004      1.00000
      7       0.9069      1.00000
      8       1.6423      1.00000
      9       3.5614     -0.00780
     10       3.6956     -0.00049
     11       5.7764     -0.00000
     12       6.2159     -0.00000
     13       6.8323     -0.00000
     14       7.6758     -0.00000
     15       8.7606      0.00000
     16       8.9026      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0282      1.00000
      2      -3.0096      1.00000
      3      -2.1197      1.00000
      4      -2.1127      1.00000
      5      -0.9877      1.00000
      6      -0.6004      1.00000
      7       0.9069      1.00000
      8       1.6423      1.00000
      9       3.5614     -0.00780
     10       3.6956     -0.00049
     11       5.7764     -0.00000
     12       6.2159     -0.00000
     13       6.8323     -0.00000
     14       7.6758     -0.00000
     15       8.7604      0.00000
     16       8.8994      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0282      1.00000
      2      -3.0096      1.00000
      3      -2.1197      1.00000
      4      -2.1127      1.00000
      5      -0.9877      1.00000
      6      -0.6004      1.00000
      7       0.9069      1.00000
      8       1.6423      1.00000
      9       3.5614     -0.00780
     10       3.6956     -0.00049
     11       5.7764     -0.00000
     12       6.2159     -0.00000
     13       6.8323     -0.00000
     14       7.6758     -0.00000
     15       8.7674      0.00000
     16       8.9055      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -5.4728      1.00000
      3      -4.0855      1.00000
      4      -2.2516      1.00000
      5       0.0960      1.00000
      6       2.5344      1.00005
      7       3.4940     -0.01964
      8       3.7948     -0.00003
      9       4.5665     -0.00000
     10       4.6209     -0.00000
     11       5.5947     -0.00000
     12       5.9301     -0.00000
     13       6.3697     -0.00000
     14       7.3351     -0.00000
     15       7.9931     -0.00000
     16       8.7155      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -5.4728      1.00000
      3      -4.0855      1.00000
      4      -2.2516      1.00000
      5       0.0960      1.00000
      6       2.5344      1.00005
      7       3.4940     -0.01964
      8       3.7948     -0.00003
      9       4.5665     -0.00000
     10       4.6209     -0.00000
     11       5.5947     -0.00000
     12       5.9301     -0.00000
     13       6.3697     -0.00000
     14       7.3351     -0.00000
     15       7.9931     -0.00000
     16       8.7472      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -5.4728      1.00000
      3      -4.0855      1.00000
      4      -2.2516      1.00000
      5       0.0960      1.00000
      6       2.5344      1.00005
      7       3.4940     -0.01965
      8       3.7948     -0.00003
      9       4.5665     -0.00000
     10       4.6209     -0.00000
     11       5.5947     -0.00000
     12       5.9301     -0.00000
     13       6.3697     -0.00000
     14       7.3351     -0.00000
     15       7.9931     -0.00000
     16       8.7149      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1886     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.3329     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1885     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2535     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1886     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2542     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99095
     10       3.5342     -0.01183
     11       4.1886     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2549     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1885     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2556     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7667      1.00000
      2      -2.8529      1.00000
      3      -1.4935      1.00000
      4      -0.4360      1.00000
      5       0.1363      1.00000
      6       0.5445      1.00000
      7       1.8670      1.00000
      8       2.5806      1.00017
      9       2.9989      0.99096
     10       3.5342     -0.01183
     11       4.1885     -0.00000
     12       5.3258     -0.00000
     13       5.5902     -0.00000
     14       6.3761     -0.00000
     15       7.0769     -0.00000
     16       8.2538     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8265      1.00000
      2      -0.8153      1.00000
      3      -0.7657      1.00000
      4       0.0567      1.00000
      5       0.0996      1.00000
      6       0.1232      1.00000
      7       1.1122      1.00000
      8       1.1506      1.00000
      9       1.8204      1.00000
     10       2.6881      1.00211
     11       4.0928     -0.00000
     12       4.0977     -0.00000
     13       5.9191     -0.00000
     14       5.9617     -0.00000
     15       5.9801     -0.00000
     16       8.0147     -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  23.492  -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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  23.492   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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.229 -62.076  -0.000  -0.112  -0.000   0.000  -0.018   0.000
-62.076  33.155   0.000   0.051   0.000  -0.000   0.011  -0.000
 -0.000   0.000   2.082  -0.000  -0.000  -0.323   0.000   0.000
 -0.112   0.051  -0.000   1.694   0.000   0.000  -0.260  -0.000
 -0.000   0.000  -0.000   0.000   2.082   0.000  -0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.018   0.011   0.000  -0.260  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.323  -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    124.0733: real time    125.0178
    FORNL :  cpu time      0.4230: real time      0.4289
    FORCOR:  cpu time      1.9653: real time      1.9774
    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
 -----------------------------------------------------------------------------------------------
   0.443E-06 0.474E-05 0.180E+03   0.433E-13 0.251E-13 -.179E+03   -.257E-06 -.670E-05 -.118E+01
   0.155E-05 0.981E-05 0.902E+02   -.416E-14 0.644E-14 -.902E+02   -.150E-05 -.768E-05 -.306E-01
   0.511E-05 0.633E-05 -.150E+01   -.133E-12 -.773E-13 0.135E+01   -.449E-05 -.865E-05 0.191E+00
   -.521E-05 0.118E-04 -.909E+02   0.127E-12 0.759E-13 0.909E+02   0.711E-05 -.144E-04 0.631E-01
   0.696E-06 0.125E-04 -.178E+03   -.426E-13 -.270E-13 0.177E+03   -.173E-05 -.123E-04 0.922E+00
 -----------------------------------------------------------------------------------------------
   0.269E-05 0.480E-04 0.405E-01   -.971E-14 0.313E-14 -.284E-13   -.861E-06 -.497E-04 -.331E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.085561
      0.00000      0.00000      2.35575        -0.000000      0.000003      0.018494
      1.42873      0.82488      4.68288         0.000001     -0.000001      0.040264
      2.85746      1.64976      7.04619         0.000002     -0.000001      0.024381
      0.00000      0.00000      9.44967        -0.000002      0.000001      0.002422
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000003      0.006338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80864546 eV

  energy  without entropy=      -13.81692513  energy(sigma->0) =      -13.81140535
 
 d Force = 0.4232236E-03[ 0.362E-03, 0.484E-03]  d Energy = 0.4150882E-03 0.814E-05
 d Force = 0.2350866E+01[ 0.235E+01, 0.235E+01]  d Ewald  = 0.2350866E+01-0.414E-07


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


    POTLOK:  cpu time      1.9666: real time      1.9788


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.124E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.8635
 eigenvalue spectrum of G is 13.8635


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


    WAVPRE:  cpu time      0.0061: real time      0.0565
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0500: real time      0.0502
    POTLOK:  cpu time      1.9674: real time      1.9801
    EDDIAG:  cpu time    179.2869: real time    180.8967
    CHARGE:  cpu time      0.1716: real time      0.1732
 writing wavefunctions
     LOOP+:  cpu time   2669.4029: real time   2694.0948


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


    POTLOK:  cpu time      0.7322: real time      0.7386
    SETDIJ:  cpu time      1.2328: real time      1.2386
    TRIAL :  cpu time    180.2579: real time    181.9544
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1729: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    182.4037: real time    184.1146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8605479E-03  (-0.1664972E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0015023 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.27139982
  -exchange      EXHF   =        33.16909274
  -V(xc)+E(xc)   XCENC  =       -83.58402799
  PAW double counting   =    101128.73201798  -101027.77076537
  entropy T*S    EENTRO =         0.00835148
  eigenvalues    EBANDS =       -35.12919769
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80777671 eV

  energy without entropy =      -13.81612819  energy(sigma->0) =      -13.81056054
  exchange ACFDT corr.  =         0.00079128  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7302
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time    178.9668: real time    180.6472
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.1017: real time    182.7964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2083923E-03  (-0.2406919E-02)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0014971 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.40266169
  -exchange      EXHF   =        33.16992201
  -V(xc)+E(xc)   XCENC  =       -83.58370814
  PAW double counting   =    101132.12950661  -101031.16824650
  entropy T*S    EENTRO =         0.00833484
  eigenvalues    EBANDS =       -34.99890082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80756832 eV

  energy without entropy =      -13.81590316  energy(sigma->0) =      -13.81034660
  exchange ACFDT corr.  =         0.00079667  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7301
    SETDIJ:  cpu time      1.2369: real time      1.2429
    TRIAL :  cpu time    179.7642: real time    181.4476
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.9004: real time    183.5981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5135285E-03  (-0.8087338E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014903 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.49388815
  -exchange      EXHF   =        33.17094882
  -V(xc)+E(xc)   XCENC  =       -83.58336535
  PAW double counting   =    101138.88718821  -101037.92597098
  entropy T*S    EENTRO =         0.00832025
  eigenvalues    EBANDS =       -34.90949798
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80808184 eV

  energy without entropy =      -13.81640209  energy(sigma->0) =      -13.81085526
  exchange ACFDT corr.  =         0.00079862  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2392: real time      1.2447
    TRIAL :  cpu time    179.8327: real time    181.5163
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.9712: real time    183.6683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3562839E-03  (-0.4001899E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014846 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.49282573
  -exchange      EXHF   =        33.17128495
  -V(xc)+E(xc)   XCENC  =       -83.58323199
  PAW double counting   =    101142.52423361  -101041.56297969
  entropy T*S    EENTRO =         0.00830491
  eigenvalues    EBANDS =       -34.91140825
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80843813 eV

  energy without entropy =      -13.81674304  energy(sigma->0) =      -13.81120643
  exchange ACFDT corr.  =         0.00078149  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7304
    SETDIJ:  cpu time      1.2393: real time      1.2449
    TRIAL :  cpu time    179.6889: real time    181.3657
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.8273: real time    183.5178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2726362E-04  (-0.1615686E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014804 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.47132811
  -exchange      EXHF   =        33.17135756
  -V(xc)+E(xc)   XCENC  =       -83.58320650
  PAW double counting   =    101146.43295465  -101045.47167464
  entropy T*S    EENTRO =         0.00829747
  eigenvalues    EBANDS =       -34.93304198
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80846539 eV

  energy without entropy =      -13.81676286  energy(sigma->0) =      -13.81123121
  exchange ACFDT corr.  =         0.00077305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2335: real time      1.2394
    TRIAL :  cpu time    179.8572: real time    181.5369
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1715: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    181.9894: real time    183.6831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070803E-05  (-0.1848748E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014766 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.46851266
  -exchange      EXHF   =        33.17133878
  -V(xc)+E(xc)   XCENC  =       -83.58322239
  PAW double counting   =    101150.59713769  -101049.63583524
  entropy T*S    EENTRO =         0.00830107
  eigenvalues    EBANDS =       -34.93583884
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80846646 eV

  energy without entropy =      -13.81676753  energy(sigma->0) =      -13.81123348
  exchange ACFDT corr.  =         0.00076959  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2343: real time      1.2403
    TRIAL :  cpu time    180.1210: real time    181.8035
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1729: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    182.2547: real time    183.9514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4545703E-04  (-0.5701941E-04)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014735 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.47033519
  -exchange      EXHF   =        33.17118853
  -V(xc)+E(xc)   XCENC  =       -83.58326991
  PAW double counting   =    101153.51969746  -101052.55836011
  entropy T*S    EENTRO =         0.00829950
  eigenvalues    EBANDS =       -34.93390250
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80851192 eV

  energy without entropy =      -13.81681142  energy(sigma->0) =      -13.81127842
  exchange ACFDT corr.  =         0.00077025  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2334: real time      1.2390
    TRIAL :  cpu time    180.0891: real time    181.7733
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    182.2213: real time    183.9193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2755357E-04  (-0.5143113E-05)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014708 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.46468584
  -exchange      EXHF   =        33.17109544
  -V(xc)+E(xc)   XCENC  =       -83.58330513
  PAW double counting   =    101156.42733370  -101055.46597670
  entropy T*S    EENTRO =         0.00829719
  eigenvalues    EBANDS =       -34.93946918
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80853947 eV

  energy without entropy =      -13.81683667  energy(sigma->0) =      -13.81130520
  exchange ACFDT corr.  =         0.00076970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7305
    SETDIJ:  cpu time      1.2329: real time      1.2385
    TRIAL :  cpu time    179.6536: real time    181.3335
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.7854: real time    183.4790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3660636E-05  (-0.1507213E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014684 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.45393917
  -exchange      EXHF   =        33.17103056
  -V(xc)+E(xc)   XCENC  =       -83.58332728
  PAW double counting   =    101158.76959662  -101057.80824128
  entropy T*S    EENTRO =         0.00829655
  eigenvalues    EBANDS =       -34.95012851
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80854313 eV

  energy without entropy =      -13.81683969  energy(sigma->0) =      -13.81130865
  exchange ACFDT corr.  =         0.00076865  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2322: real time      1.2378
    TRIAL :  cpu time    179.7403: real time    181.4280
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.8721: real time    183.5736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2338144E-05  (-0.1501159E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014665 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.44987180
  -exchange      EXHF   =        33.17101386
  -V(xc)+E(xc)   XCENC  =       -83.58333086
  PAW double counting   =    101160.79677363  -101059.83542132
  entropy T*S    EENTRO =         0.00829577
  eigenvalues    EBANDS =       -34.95417426
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80854547 eV

  energy without entropy =      -13.81684124  energy(sigma->0) =      -13.81131073
  exchange ACFDT corr.  =         0.00076821  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7307
    SETDIJ:  cpu time      1.2317: real time      1.2374
    TRIAL :  cpu time    179.8188: real time    181.4986
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.5943: real time    180.2570
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    360.5445: real time    363.9008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5070789E-05  (-0.4854182E-05)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014647 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.45678448
  -Hartree energ DENC   =      -682.45476740
  -exchange      EXHF   =        33.17109347
  -V(xc)+E(xc)   XCENC  =       -83.58331658
  PAW double counting   =    101163.07492431  -101062.11357282
  entropy T*S    EENTRO =         0.00829608
  eigenvalues    EBANDS =       -34.94934275
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80855054 eV

  energy without entropy =      -13.81684663  energy(sigma->0) =      -13.81131590
  exchange ACFDT corr.  =         0.00076811  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8653


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8229       2 -69.8328       3 -69.7586       4 -69.8909       5 -69.8638
 
 
 
 E-fermi :   3.1584     XC(G=0):  -5.1338     alpha+bet : -8.9779

 Fermi energy:         3.1583568463

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8446      1.00000
      2      -9.9568      1.00000
      3      -8.5772      1.00000
      4      -6.7679      1.00000
      5      -4.3971      1.00000
      6      -1.5985      1.00000
      7       1.4906      1.00000
      8       4.5524     -0.00000
      9       5.4012     -0.00000
     10       7.9174     -0.00000
     11       7.9440     -0.00000
     12      11.8825      0.00000
     13      12.1445      0.00000
     14      16.1048      0.00000
     15      16.1167      0.00000
     16      16.1442      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4736      1.00000
      2      -9.5845      1.00000
      3      -8.2035      1.00000
      4      -6.3904      1.00000
      5      -4.0124      1.00000
      6      -1.2224      1.00000
      7       1.8700      1.00000
      8       4.8766     -0.00000
      9       5.7109     -0.00000
     10       8.2121     -0.00000
     11       8.2365     -0.00000
     12      11.8734      0.00000
     13      12.1675      0.00000
     14      12.2647      0.00000
     15      12.9103      0.00000
     16      13.7691      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4736      1.00000
      2      -9.5845      1.00000
      3      -8.2035      1.00000
      4      -6.3904      1.00000
      5      -4.0124      1.00000
      6      -1.2224      1.00000
      7       1.8700      1.00000
      8       4.8766     -0.00000
      9       5.7109     -0.00000
     10       8.2121     -0.00000
     11       8.2365     -0.00000
     12      11.8734      0.00000
     13      12.1675      0.00000
     14      12.2647      0.00000
     15      12.9102      0.00000
     16      13.7936      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4736      1.00000
      2      -9.5845      1.00000
      3      -8.2035      1.00000
      4      -6.3904      1.00000
      5      -4.0124      1.00000
      6      -1.2224      1.00000
      7       1.8700      1.00000
      8       4.8766     -0.00000
      9       5.7109     -0.00000
     10       8.2121     -0.00000
     11       8.2365     -0.00000
     12      11.8734      0.00000
     13      12.1675      0.00000
     14      12.2647      0.00000
     15      12.9102      0.00000
     16      13.7400      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3603      1.00000
      2      -8.4670      1.00000
      3      -7.0818      1.00000
      4      -5.2578      1.00000
      5      -2.8618      1.00000
      6      -0.0993      1.00000
      7       2.9619      1.02318
      8       5.7317     -0.00000
      9       6.5891     -0.00000
     10       7.3309     -0.00000
     11       7.9580     -0.00000
     12       9.0622      0.00000
     13       9.2040      0.00000
     14       9.4121      0.00000
     15      10.7152      0.00000
     16      12.1706      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3603      1.00000
      2      -8.4670      1.00000
      3      -7.0818      1.00000
      4      -5.2578      1.00000
      5      -2.8618      1.00000
      6      -0.0993      1.00000
      7       2.9619      1.02318
      8       5.7317     -0.00000
      9       6.5891     -0.00000
     10       7.3309     -0.00000
     11       7.9580     -0.00000
     12       9.0622      0.00000
     13       9.2040      0.00000
     14       9.4121      0.00000
     15      10.7152      0.00000
     16      12.1249      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3603      1.00000
      2      -8.4670      1.00000
      3      -7.0818      1.00000
      4      -5.2578      1.00000
      5      -2.8618      1.00000
      6      -0.0993      1.00000
      7       2.9619      1.02318
      8       5.7317     -0.00000
      9       6.5891     -0.00000
     10       7.3309     -0.00000
     11       7.9580     -0.00000
     12       9.0622      0.00000
     13       9.2040      0.00000
     14       9.4121      0.00000
     15      10.7152      0.00000
     16      12.1226      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5014      1.00000
      2      -6.6007      1.00000
      3      -5.2107      1.00000
      4      -3.3760      1.00000
      5      -0.9859      1.00000
      6       1.5873      1.00000
      7       2.5952      1.00025
      8       3.5597     -0.00779
      9       4.8172     -0.00000
     10       5.0531     -0.00000
     11       6.5126     -0.00000
     12       7.5881     -0.00000
     13       8.2042     -0.00000
     14       8.6595      0.00000
     15      10.4992      0.00000
     16      10.7939      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5014      1.00000
      2      -6.6007      1.00000
      3      -5.2107      1.00000
      4      -3.3760      1.00000
      5      -0.9859      1.00000
      6       1.5873      1.00000
      7       2.5952      1.00025
      8       3.5597     -0.00779
      9       4.8172     -0.00000
     10       5.0531     -0.00000
     11       6.5126     -0.00000
     12       7.5881     -0.00000
     13       8.2042     -0.00000
     14       8.6595      0.00000
     15      10.4989      0.00000
     16      10.7909      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5014      1.00000
      2      -6.6007      1.00000
      3      -5.2107      1.00000
      4      -3.3760      1.00000
      5      -0.9859      1.00000
      6       1.5873      1.00000
      7       2.5952      1.00025
      8       3.5597     -0.00779
      9       4.8172     -0.00000
     10       5.0531     -0.00000
     11       6.5126     -0.00000
     12       7.5881     -0.00000
     13       8.2042     -0.00000
     14       8.6595      0.00000
     15      10.5006      0.00000
     16      10.8043      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8892      1.00000
      2      -3.9817      1.00000
      3      -2.6073      1.00000
      4      -1.5433      1.00000
      5      -0.9580      1.00000
      6      -0.5487      1.00000
      7       0.8027      1.00000
      8       1.9548      1.00000
      9       2.7906      1.01304
     10       4.3945     -0.00000
     11       5.0445     -0.00000
     12       7.1795     -0.00000
     13       7.4717     -0.00000
     14       9.6264      0.00000
     15      10.0156      0.00000
     16      10.3390      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8892      1.00000
      2      -3.9817      1.00000
      3      -2.6073      1.00000
      4      -1.5433      1.00000
      5      -0.9580      1.00000
      6      -0.5487      1.00000
      7       0.8027      1.00000
      8       1.9548      1.00000
      9       2.7906      1.01304
     10       4.3945     -0.00000
     11       5.0445     -0.00000
     12       7.1795     -0.00000
     13       7.4717     -0.00000
     14       9.6263      0.00000
     15      10.0156      0.00000
     16      10.3390      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8892      1.00000
      2      -3.9817      1.00000
      3      -2.6073      1.00000
      4      -1.5433      1.00000
      5      -0.9580      1.00000
      6      -0.5487      1.00000
      7       0.8027      1.00000
      8       1.9548      1.00000
      9       2.7906      1.01304
     10       4.3945     -0.00000
     11       5.0445     -0.00000
     12       7.1795     -0.00000
     13       7.4717     -0.00000
     14       9.6263      0.00000
     15      10.0150      0.00000
     16      10.3394      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7315      1.00000
      2      -8.8396      1.00000
      3      -7.4558      1.00000
      4      -5.6352      1.00000
      5      -3.2445      1.00000
      6      -0.4717      1.00000
      7       2.6108      1.00038
      8       5.4994     -0.00000
      9       6.3222     -0.00000
     10       8.6748      0.00000
     11       8.7254      0.00000
     12       9.9209      0.00000
     13       9.9970      0.00000
     14      10.4375      0.00000
     15      10.6028      0.00000
     16      11.4357      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7315      1.00000
      2      -8.8396      1.00000
      3      -7.4558      1.00000
      4      -5.6352      1.00000
      5      -3.2445      1.00000
      6      -0.4717      1.00000
      7       2.6108      1.00038
      8       5.4994     -0.00000
      9       6.3222     -0.00000
     10       8.6748      0.00000
     11       8.7254      0.00000
     12       9.9209      0.00000
     13       9.9970      0.00000
     14      10.4375      0.00000
     15      10.6028      0.00000
     16      11.4355      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7315      1.00000
      2      -8.8396      1.00000
      3      -7.4558      1.00000
      4      -5.6352      1.00000
      5      -3.2445      1.00000
      6      -0.4717      1.00000
      7       2.6108      1.00038
      8       5.4994     -0.00000
      9       6.3222     -0.00000
     10       8.6748      0.00000
     11       8.7254      0.00000
     12       9.9209      0.00000
     13       9.9970      0.00000
     14      10.4375      0.00000
     15      10.6028      0.00000
     16      11.5151      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.1504      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.0157      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16       9.9787      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.0669      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.0093      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.0107      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7609      0.00000
     16       9.4066      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91574
      9       3.4848     -0.02159
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7610      0.00000
     16       9.4077      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91574
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7611      0.00000
     16       9.4105      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91574
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7610      0.00000
     16       9.4141      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91574
      9       3.4848     -0.02159
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7622      0.00000
     16       9.4086      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7609      0.00000
     16       9.4146      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0318      1.00000
      2      -3.0133      1.00000
      3      -2.1240      1.00000
      4      -2.1183      1.00000
      5      -0.9909      1.00000
      6      -0.6032      1.00000
      7       0.9059      1.00000
      8       1.6417      1.00000
      9       3.5636     -0.00735
     10       3.6986     -0.00045
     11       5.7755     -0.00000
     12       6.2165     -0.00000
     13       6.8300     -0.00000
     14       7.6724     -0.00000
     15       8.7644      0.00000
     16       8.8973      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0318      1.00000
      2      -3.0133      1.00000
      3      -2.1240      1.00000
      4      -2.1183      1.00000
      5      -0.9909      1.00000
      6      -0.6032      1.00000
      7       0.9059      1.00000
      8       1.6417      1.00000
      9       3.5636     -0.00735
     10       3.6986     -0.00045
     11       5.7755     -0.00000
     12       6.2165     -0.00000
     13       6.8300     -0.00000
     14       7.6724     -0.00000
     15       8.7644      0.00000
     16       8.8971      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0318      1.00000
      2      -3.0133      1.00000
      3      -2.1240      1.00000
      4      -2.1183      1.00000
      5      -0.9909      1.00000
      6      -0.6032      1.00000
      7       0.9059      1.00000
      8       1.6417      1.00000
      9       3.5636     -0.00735
     10       3.6986     -0.00045
     11       5.7755     -0.00000
     12       6.2165     -0.00000
     13       6.8300     -0.00000
     14       7.6724     -0.00000
     15       8.7645      0.00000
     16       8.8993      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3841      1.00000
      2      -5.4776      1.00000
      3      -4.0882      1.00000
      4      -2.2526      1.00000
      5       0.0985      1.00000
      6       2.5335      1.00005
      7       3.4906     -0.02033
      8       3.7919     -0.00004
      9       4.5627     -0.00000
     10       4.6167     -0.00000
     11       5.5916     -0.00000
     12       5.9287     -0.00000
     13       6.3722     -0.00000
     14       7.3342     -0.00000
     15       7.9926     -0.00000
     16       8.7169      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3841      1.00000
      2      -5.4776      1.00000
      3      -4.0882      1.00000
      4      -2.2526      1.00000
      5       0.0985      1.00000
      6       2.5335      1.00005
      7       3.4906     -0.02033
      8       3.7919     -0.00004
      9       4.5627     -0.00000
     10       4.6167     -0.00000
     11       5.5916     -0.00000
     12       5.9287     -0.00000
     13       6.3722     -0.00000
     14       7.3342     -0.00000
     15       7.9927     -0.00000
     16       8.9762      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3841      1.00000
      2      -5.4776      1.00000
      3      -4.0882      1.00000
      4      -2.2526      1.00000
      5       0.0985      1.00000
      6       2.5335      1.00005
      7       3.4906     -0.02033
      8       3.7919     -0.00004
      9       4.5627     -0.00000
     10       4.6167     -0.00000
     11       5.5916     -0.00000
     12       5.9287     -0.00000
     13       6.3722     -0.00000
     14       7.3342     -0.00000
     15       7.9926     -0.00000
     16       8.8122      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99185
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2580     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99185
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2693     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2566     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99185
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2564     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2574     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2564     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8292      1.00000
      2      -0.8203      1.00000
      3      -0.7692      1.00000
      4       0.0514      1.00000
      5       0.0970      1.00000
      6       0.1159      1.00000
      7       1.1123      1.00000
      8       1.1433      1.00000
      9       1.8184      1.00000
     10       2.6868      1.00215
     11       4.0882     -0.00000
     12       4.1015     -0.00000
     13       5.9221     -0.00000
     14       5.9640     -0.00000
     15       5.9835     -0.00000
     16       8.0240     -0.00000
 Fermi energy:         3.1583568463

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8446      1.00000
      2      -9.9568      1.00000
      3      -8.5772      1.00000
      4      -6.7679      1.00000
      5      -4.3971      1.00000
      6      -1.5985      1.00000
      7       1.4906      1.00000
      8       4.5524     -0.00000
      9       5.4012     -0.00000
     10       7.9174     -0.00000
     11       7.9440     -0.00000
     12      11.8825      0.00000
     13      12.1445      0.00000
     14      16.1031      0.00000
     15      16.1094      0.00000
     16      16.3494      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4736      1.00000
      2      -9.5845      1.00000
      3      -8.2035      1.00000
      4      -6.3904      1.00000
      5      -4.0124      1.00000
      6      -1.2224      1.00000
      7       1.8700      1.00000
      8       4.8766     -0.00000
      9       5.7109     -0.00000
     10       8.2120     -0.00000
     11       8.2365     -0.00000
     12      11.8734      0.00000
     13      12.1675      0.00000
     14      12.2647      0.00000
     15      12.9102      0.00000
     16      13.7399      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4736      1.00000
      2      -9.5845      1.00000
      3      -8.2035      1.00000
      4      -6.3904      1.00000
      5      -4.0124      1.00000
      6      -1.2224      1.00000
      7       1.8700      1.00000
      8       4.8766     -0.00000
      9       5.7109     -0.00000
     10       8.2120     -0.00000
     11       8.2365     -0.00000
     12      11.8734      0.00000
     13      12.1675      0.00000
     14      12.2647      0.00000
     15      12.9102      0.00000
     16      13.7442      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4736      1.00000
      2      -9.5845      1.00000
      3      -8.2035      1.00000
      4      -6.3904      1.00000
      5      -4.0124      1.00000
      6      -1.2224      1.00000
      7       1.8700      1.00000
      8       4.8766     -0.00000
      9       5.7109     -0.00000
     10       8.2120     -0.00000
     11       8.2365     -0.00000
     12      11.8734      0.00000
     13      12.1675      0.00000
     14      12.2647      0.00000
     15      12.9103      0.00000
     16      13.7442      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3603      1.00000
      2      -8.4670      1.00000
      3      -7.0818      1.00000
      4      -5.2578      1.00000
      5      -2.8618      1.00000
      6      -0.0993      1.00000
      7       2.9619      1.02318
      8       5.7317     -0.00000
      9       6.5891     -0.00000
     10       7.3309     -0.00000
     11       7.9580     -0.00000
     12       9.0622      0.00000
     13       9.2040      0.00000
     14       9.4121      0.00000
     15      10.7152      0.00000
     16      12.1286      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3603      1.00000
      2      -8.4670      1.00000
      3      -7.0818      1.00000
      4      -5.2578      1.00000
      5      -2.8618      1.00000
      6      -0.0993      1.00000
      7       2.9619      1.02318
      8       5.7317     -0.00000
      9       6.5891     -0.00000
     10       7.3309     -0.00000
     11       7.9580     -0.00000
     12       9.0622      0.00000
     13       9.2040      0.00000
     14       9.4121      0.00000
     15      10.7152      0.00000
     16      12.1261      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3603      1.00000
      2      -8.4670      1.00000
      3      -7.0818      1.00000
      4      -5.2578      1.00000
      5      -2.8618      1.00000
      6      -0.0993      1.00000
      7       2.9619      1.02318
      8       5.7317     -0.00000
      9       6.5891     -0.00000
     10       7.3309     -0.00000
     11       7.9580     -0.00000
     12       9.0622      0.00000
     13       9.2040      0.00000
     14       9.4121      0.00000
     15      10.7152      0.00000
     16      12.1605      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5014      1.00000
      2      -6.6007      1.00000
      3      -5.2107      1.00000
      4      -3.3760      1.00000
      5      -0.9859      1.00000
      6       1.5873      1.00000
      7       2.5952      1.00025
      8       3.5596     -0.00779
      9       4.8172     -0.00000
     10       5.0531     -0.00000
     11       6.5126     -0.00000
     12       7.5881     -0.00000
     13       8.2042     -0.00000
     14       8.6595      0.00000
     15      10.5009      0.00000
     16      10.8016      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5014      1.00000
      2      -6.6007      1.00000
      3      -5.2107      1.00000
      4      -3.3760      1.00000
      5      -0.9859      1.00000
      6       1.5873      1.00000
      7       2.5952      1.00025
      8       3.5597     -0.00779
      9       4.8172     -0.00000
     10       5.0531     -0.00000
     11       6.5126     -0.00000
     12       7.5881     -0.00000
     13       8.2042     -0.00000
     14       8.6595      0.00000
     15      10.4994      0.00000
     16      10.7947      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5014      1.00000
      2      -6.6007      1.00000
      3      -5.2107      1.00000
      4      -3.3760      1.00000
      5      -0.9859      1.00000
      6       1.5873      1.00000
      7       2.5952      1.00025
      8       3.5596     -0.00779
      9       4.8172     -0.00000
     10       5.0531     -0.00000
     11       6.5126     -0.00000
     12       7.5881     -0.00000
     13       8.2042     -0.00000
     14       8.6595      0.00000
     15      10.4996      0.00000
     16      10.7978      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8892      1.00000
      2      -3.9817      1.00000
      3      -2.6073      1.00000
      4      -1.5433      1.00000
      5      -0.9580      1.00000
      6      -0.5487      1.00000
      7       0.8027      1.00000
      8       1.9548      1.00000
      9       2.7906      1.01304
     10       4.3945     -0.00000
     11       5.0445     -0.00000
     12       7.1795     -0.00000
     13       7.4717     -0.00000
     14       9.6263      0.00000
     15      10.0175      0.00000
     16      10.3393      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8892      1.00000
      2      -3.9817      1.00000
      3      -2.6073      1.00000
      4      -1.5433      1.00000
      5      -0.9580      1.00000
      6      -0.5487      1.00000
      7       0.8027      1.00000
      8       1.9548      1.00000
      9       2.7906      1.01304
     10       4.3945     -0.00000
     11       5.0445     -0.00000
     12       7.1795     -0.00000
     13       7.4717     -0.00000
     14       9.6264      0.00000
     15      10.0159      0.00000
     16      10.3390      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8892      1.00000
      2      -3.9817      1.00000
      3      -2.6073      1.00000
      4      -1.5433      1.00000
      5      -0.9580      1.00000
      6      -0.5487      1.00000
      7       0.8027      1.00000
      8       1.9548      1.00000
      9       2.7906      1.01304
     10       4.3945     -0.00000
     11       5.0445     -0.00000
     12       7.1795     -0.00000
     13       7.4717     -0.00000
     14       9.6263      0.00000
     15      10.0165      0.00000
     16      10.3390      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7315      1.00000
      2      -8.8396      1.00000
      3      -7.4558      1.00000
      4      -5.6352      1.00000
      5      -3.2445      1.00000
      6      -0.4717      1.00000
      7       2.6108      1.00038
      8       5.4994     -0.00000
      9       6.3222     -0.00000
     10       8.6748      0.00000
     11       8.7254      0.00000
     12       9.9209      0.00000
     13       9.9970      0.00000
     14      10.4375      0.00000
     15      10.6028      0.00000
     16      11.4429      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7315      1.00000
      2      -8.8396      1.00000
      3      -7.4558      1.00000
      4      -5.6352      1.00000
      5      -3.2445      1.00000
      6      -0.4717      1.00000
      7       2.6108      1.00038
      8       5.4994     -0.00000
      9       6.3222     -0.00000
     10       8.6748      0.00000
     11       8.7254      0.00000
     12       9.9209      0.00000
     13       9.9970      0.00000
     14      10.4375      0.00000
     15      10.6028      0.00000
     16      11.4389      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7315      1.00000
      2      -8.8396      1.00000
      3      -7.4558      1.00000
      4      -5.6352      1.00000
      5      -3.2445      1.00000
      6      -0.4717      1.00000
      7       2.6108      1.00038
      8       5.4994     -0.00000
      9       6.3222     -0.00000
     10       8.6748      0.00000
     11       8.7254      0.00000
     12       9.9209      0.00000
     13       9.9970      0.00000
     14      10.4375      0.00000
     15      10.6028      0.00000
     16      11.4353      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.1513      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.0681      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.0972      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.0288      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.1471      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2457      1.00000
      2      -7.3478      1.00000
      3      -5.9592      1.00000
      4      -4.1263      1.00000
      5      -1.7246      1.00000
      6       0.9956      1.00000
      7       3.8709     -0.00000
      8       5.1318     -0.00000
      9       6.0177     -0.00000
     10       6.8403     -0.00000
     11       7.2157     -0.00000
     12       7.6062     -0.00000
     13       8.2504     -0.00000
     14       8.6189      0.00000
     15       9.0616      0.00000
     16      10.1362      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7609      0.00000
     16       9.4070      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7619      0.00000
     16       9.4071      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7610      0.00000
     16       9.4071      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7609      0.00000
     16       9.4061      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7610      0.00000
     16       9.4119      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0103      1.00000
      2      -5.1036      1.00000
      3      -3.7158      1.00000
      4      -1.8908      1.00000
      5       0.2734      1.00000
      6       0.7504      1.00000
      7       1.7493      1.00000
      8       3.0401      0.91575
      9       3.4848     -0.02158
     10       4.8164     -0.00000
     11       6.0582     -0.00000
     12       6.8138     -0.00000
     13       7.2892     -0.00000
     14       8.1699     -0.00000
     15       8.7610      0.00000
     16       9.4105      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0318      1.00000
      2      -3.0133      1.00000
      3      -2.1240      1.00000
      4      -2.1183      1.00000
      5      -0.9909      1.00000
      6      -0.6032      1.00000
      7       0.9059      1.00000
      8       1.6417      1.00000
      9       3.5636     -0.00735
     10       3.6986     -0.00045
     11       5.7755     -0.00000
     12       6.2165     -0.00000
     13       6.8300     -0.00000
     14       7.6724     -0.00000
     15       8.7646      0.00000
     16       8.8999      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0318      1.00000
      2      -3.0133      1.00000
      3      -2.1240      1.00000
      4      -2.1183      1.00000
      5      -0.9909      1.00000
      6      -0.6032      1.00000
      7       0.9059      1.00000
      8       1.6417      1.00000
      9       3.5636     -0.00735
     10       3.6986     -0.00045
     11       5.7755     -0.00000
     12       6.2165     -0.00000
     13       6.8300     -0.00000
     14       7.6724     -0.00000
     15       8.7645      0.00000
     16       8.8973      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0318      1.00000
      2      -3.0133      1.00000
      3      -2.1240      1.00000
      4      -2.1183      1.00000
      5      -0.9909      1.00000
      6      -0.6032      1.00000
      7       0.9059      1.00000
      8       1.6417      1.00000
      9       3.5636     -0.00735
     10       3.6986     -0.00045
     11       5.7755     -0.00000
     12       6.2165     -0.00000
     13       6.8300     -0.00000
     14       7.6724     -0.00000
     15       8.7677      0.00000
     16       8.9022      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3841      1.00000
      2      -5.4776      1.00000
      3      -4.0882      1.00000
      4      -2.2526      1.00000
      5       0.0985      1.00000
      6       2.5335      1.00005
      7       3.4906     -0.02033
      8       3.7919     -0.00004
      9       4.5627     -0.00000
     10       4.6167     -0.00000
     11       5.5916     -0.00000
     12       5.9287     -0.00000
     13       6.3722     -0.00000
     14       7.3342     -0.00000
     15       7.9926     -0.00000
     16       8.7180      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3841      1.00000
      2      -5.4776      1.00000
      3      -4.0882      1.00000
      4      -2.2526      1.00000
      5       0.0985      1.00000
      6       2.5335      1.00005
      7       3.4906     -0.02033
      8       3.7919     -0.00004
      9       4.5627     -0.00000
     10       4.6167     -0.00000
     11       5.5916     -0.00000
     12       5.9287     -0.00000
     13       6.3722     -0.00000
     14       7.3342     -0.00000
     15       7.9926     -0.00000
     16       8.7314      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3841      1.00000
      2      -5.4776      1.00000
      3      -4.0882      1.00000
      4      -2.2526      1.00000
      5       0.0985      1.00000
      6       2.5335      1.00005
      7       3.4906     -0.02033
      8       3.7919     -0.00004
      9       4.5627     -0.00000
     10       4.6167     -0.00000
     11       5.5916     -0.00000
     12       5.9287     -0.00000
     13       6.3722     -0.00000
     14       7.3342     -0.00000
     15       7.9926     -0.00000
     16       8.7179      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.3136     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2564     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2570     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2576     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99186
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2578     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7704      1.00000
      2      -2.8578      1.00000
      3      -1.4964      1.00000
      4      -0.4395      1.00000
      5       0.1333      1.00000
      6       0.5409      1.00000
      7       1.8651      1.00000
      8       2.5792      1.00016
      9       2.9971      0.99185
     10       3.5311     -0.01201
     11       4.1874     -0.00000
     12       5.3244     -0.00000
     13       5.5905     -0.00000
     14       6.3783     -0.00000
     15       7.0764     -0.00000
     16       8.2566     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8292      1.00000
      2      -0.8203      1.00000
      3      -0.7692      1.00000
      4       0.0514      1.00000
      5       0.0970      1.00000
      6       0.1159      1.00000
      7       1.1123      1.00000
      8       1.1433      1.00000
      9       1.8184      1.00000
     10       2.6868      1.00215
     11       4.0882     -0.00000
     12       4.1015     -0.00000
     13       5.9221     -0.00000
     14       5.9640     -0.00000
     15       5.9835     -0.00000
     16       8.0150     -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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.228 -62.076  -0.000  -0.111  -0.000   0.000  -0.018   0.000
-62.076  33.154   0.000   0.050   0.000  -0.000   0.011  -0.000
 -0.000   0.000   2.082   0.000  -0.000  -0.323  -0.000   0.000
 -0.111   0.050   0.000   1.695   0.000  -0.000  -0.260   0.000
 -0.000   0.000  -0.000   0.000   2.082   0.000  -0.000  -0.323
  0.000  -0.000  -0.323  -0.000   0.000   0.050   0.000  -0.000
 -0.018   0.011  -0.000  -0.260  -0.000   0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.323  -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    124.3665: real time    125.3342
    FORNL :  cpu time      0.4238: real time      0.4295
    FORCOR:  cpu time      1.9679: real time      1.9804
    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
 -----------------------------------------------------------------------------------------------
   -.334E-05 -.742E-06 0.181E+03   0.425E-13 0.276E-13 -.179E+03   0.343E-05 0.163E-05 -.118E+01
   -.209E-05 -.953E-06 0.903E+02   0.325E-14 0.559E-15 -.903E+02   0.220E-05 -.157E-05 -.322E-01
   -.130E-05 0.946E-05 -.141E+01   -.134E-12 -.773E-13 0.126E+01   0.270E-05 -.992E-05 0.181E+00
   -.109E-05 -.320E-05 -.910E+02   0.122E-12 0.800E-13 0.909E+02   -.107E-05 0.202E-05 0.716E-01
   0.346E-05 -.312E-06 -.178E+03   -.432E-13 -.277E-13 0.178E+03   -.314E-05 -.120E-05 0.946E+00
 -----------------------------------------------------------------------------------------------
   -.447E-05 0.470E-05 0.218E-01   -.971E-14 0.313E-14 0.284E-13   0.413E-05 -.904E-05 -.137E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000002     -0.084877
      0.00000      0.00000      2.35579         0.000000     -0.000002      0.015052
      1.42873      0.82488      4.68295         0.000001      0.000000      0.033143
      2.85746      1.64976      7.04366        -0.000001      0.000000      0.024006
      0.00000      0.00000      9.44468         0.000001     -0.000000      0.012674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000005      0.008559


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80855054 eV

  energy  without entropy=      -13.81684663  energy(sigma->0) =      -13.81131590
 
 d Force =-0.9532729E-04[-0.121E-03,-0.699E-04]  d Energy =-0.9491526E-04-0.412E-06
 d Force =-0.1118138E+01[-0.112E+01,-0.112E+01]  d Ewald  =-0.1118138E+01 0.136E-07


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


    POTLOK:  cpu time      1.9702: real time      1.9827


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.995E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.2810
 eigenvalue spectrum of G is  6.2810


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


    WAVPRE:  cpu time      1.2784: real time      1.3314
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0508
    POTLOK:  cpu time      1.9690: real time      1.9818
    EDDIAG:  cpu time    179.6703: real time    181.3149
    CHARGE:  cpu time      0.1718: real time      0.1738
 writing wavefunctions
     LOOP+:  cpu time   2492.2669: real time   2515.8780


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


    POTLOK:  cpu time      0.7242: real time      0.7307
    SETDIJ:  cpu time      1.2358: real time      1.2415
    TRIAL :  cpu time    179.4049: real time    181.0792
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.5459: real time    183.2346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3912555E-03  (-0.2285177E-03)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0014494 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.05653470
  -exchange      EXHF   =        33.17367860
  -V(xc)+E(xc)   XCENC  =       -83.58243540
  PAW double counting   =    101166.03967838  -101065.07863195
  entropy T*S    EENTRO =         0.00834316
  eigenvalues    EBANDS =       -35.21270473
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80815422 eV

  energy without entropy =      -13.81649737  energy(sigma->0) =      -13.81093527
  exchange ACFDT corr.  =         0.00076920  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time    179.4972: real time    181.1771
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1716: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    181.6295: real time    183.3231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1220529E-03  (-0.1940154E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014458 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.26707696
  -exchange      EXHF   =        33.17476248
  -V(xc)+E(xc)   XCENC  =       -83.58205507
  PAW double counting   =    101170.36014651  -101069.39911418
  entropy T*S    EENTRO =         0.00834914
  eigenvalues    EBANDS =       -35.00376308
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80827627 eV

  energy without entropy =      -13.81662541  energy(sigma->0) =      -13.81105932
  exchange ACFDT corr.  =         0.00078675  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7303
    SETDIJ:  cpu time      1.2375: real time      1.2430
    TRIAL :  cpu time    179.4155: real time    181.0868
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.5527: real time    183.2379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018736E-03  (-0.9675667E-04)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0014413 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.37514342
  -exchange      EXHF   =        33.17554918
  -V(xc)+E(xc)   XCENC  =       -83.58176501
  PAW double counting   =    101172.96783674  -101072.00677176
  entropy T*S    EENTRO =         0.00832477
  eigenvalues    EBANDS =       -34.89691390
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80837814 eV

  energy without entropy =      -13.81670291  energy(sigma->0) =      -13.81115307
  exchange ACFDT corr.  =         0.00078578  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7298
    SETDIJ:  cpu time      1.2382: real time      1.2438
    TRIAL :  cpu time    179.3191: real time    180.9998
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.4555: real time    183.1501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6553822E-04  (-0.3792132E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0014374 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.34027772
  -exchange      EXHF   =        33.17578594
  -V(xc)+E(xc)   XCENC  =       -83.58167625
  PAW double counting   =    101173.74972579  -101072.78862545
  entropy T*S    EENTRO =         0.00830450
  eigenvalues    EBANDS =       -34.93218162
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80844368 eV

  energy without entropy =      -13.81674818  energy(sigma->0) =      -13.81121185
  exchange ACFDT corr.  =         0.00077344  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2336: real time      1.2392
    TRIAL :  cpu time    179.4562: real time    181.1315
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.5893: real time    183.2784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2893599E-04  (-0.2796331E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0014349 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.28865568
  -exchange      EXHF   =        33.17575523
  -V(xc)+E(xc)   XCENC  =       -83.58168501
  PAW double counting   =    101174.26269073  -101073.30158094
  entropy T*S    EENTRO =         0.00830282
  eigenvalues    EBANDS =       -34.98378231
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80847262 eV

  energy without entropy =      -13.81677544  energy(sigma->0) =      -13.81124022
  exchange ACFDT corr.  =         0.00076291  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7293
    SETDIJ:  cpu time      1.2320: real time      1.2379
    TRIAL :  cpu time    179.2750: real time    180.9482
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.4050: real time    183.0922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870307E-04  (-0.2112748E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0014333 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.29103525
  -exchange      EXHF   =        33.17571932
  -V(xc)+E(xc)   XCENC  =       -83.58169644
  PAW double counting   =    101175.32462712  -101074.36350033
  entropy T*S    EENTRO =         0.00830790
  eigenvalues    EBANDS =       -34.98138942
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80849132 eV

  energy without entropy =      -13.81679922  energy(sigma->0) =      -13.81126062
  exchange ACFDT corr.  =         0.00076154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2302: real time      1.2358
    TRIAL :  cpu time    179.1308: real time    180.7961
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.2598: real time    182.9390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311781E-04  (-0.1021577E-04)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0014320 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.31440687
  -exchange      EXHF   =        33.17569819
  -V(xc)+E(xc)   XCENC  =       -83.58170514
  PAW double counting   =    101176.43457578  -101075.47342371
  entropy T*S    EENTRO =         0.00830909
  eigenvalues    EBANDS =       -34.95803148
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80850444 eV

  energy without entropy =      -13.81681352  energy(sigma->0) =      -13.81127413
  exchange ACFDT corr.  =         0.00076397  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7298
    SETDIJ:  cpu time      1.2328: real time      1.2382
    TRIAL :  cpu time    180.1890: real time    181.8691
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    179.9098: real time    181.5551
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    362.2294: real time    365.5686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7893497E-05  (-0.6148538E-05)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0014309 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31909662
  -Hartree energ DENC   =      -683.31460035
  -exchange      EXHF   =        33.17554429
  -V(xc)+E(xc)   XCENC  =       -83.58173005
  PAW double counting   =    101176.53624617  -101075.57508007
  entropy T*S    EENTRO =         0.00830555
  eigenvalues    EBANDS =       -34.95776058
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80851233 eV

  energy without entropy =      -13.81681788  energy(sigma->0) =      -13.81128085
  exchange ACFDT corr.  =         0.00076446  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9388


 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 -69.8393       3 -69.7541       4 -69.8823       5 -69.8538
 
 
 
 E-fermi :   3.1570     XC(G=0):  -5.1331     alpha+bet : -8.9779

 Fermi energy:         3.1569703615

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8462      1.00000
      2      -9.9590      1.00000
      3      -8.5782      1.00000
      4      -6.7673      1.00000
      5      -4.3944      1.00000
      6      -1.5977      1.00000
      7       1.4947      1.00000
      8       4.5554     -0.00000
      9       5.4016     -0.00000
     10       7.9172     -0.00000
     11       7.9463     -0.00000
     12      11.8834      0.00000
     13      12.1457      0.00000
     14      16.1033      0.00000
     15      16.1135      0.00000
     16      16.1356      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4752      1.00000
      2      -9.5868      1.00000
      3      -8.2045      1.00000
      4      -6.3898      1.00000
      5      -4.0097      1.00000
      6      -1.2216      1.00000
      7       1.8741      1.00000
      8       4.8796     -0.00000
      9       5.7113     -0.00000
     10       8.2120     -0.00000
     11       8.2386     -0.00000
     12      11.8722      0.00000
     13      12.1676      0.00000
     14      12.2653      0.00000
     15      12.9098      0.00000
     16      13.7667      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4752      1.00000
      2      -9.5868      1.00000
      3      -8.2045      1.00000
      4      -6.3898      1.00000
      5      -4.0097      1.00000
      6      -1.2216      1.00000
      7       1.8741      1.00000
      8       4.8796     -0.00000
      9       5.7113     -0.00000
     10       8.2120     -0.00000
     11       8.2386     -0.00000
     12      11.8722      0.00000
     13      12.1676      0.00000
     14      12.2653      0.00000
     15      12.9097      0.00000
     16      13.7911      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4752      1.00000
      2      -9.5868      1.00000
      3      -8.2045      1.00000
      4      -6.3898      1.00000
      5      -4.0097      1.00000
      6      -1.2216      1.00000
      7       1.8741      1.00000
      8       4.8796     -0.00000
      9       5.7113     -0.00000
     10       8.2120     -0.00000
     11       8.2386     -0.00000
     12      11.8722      0.00000
     13      12.1676      0.00000
     14      12.2653      0.00000
     15      12.9097      0.00000
     16      13.7390      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3619      1.00000
      2      -8.4693      1.00000
      3      -7.0828      1.00000
      4      -5.2572      1.00000
      5      -2.8591      1.00000
      6      -0.0985      1.00000
      7       2.9658      1.02056
      8       5.7341     -0.00000
      9       6.5894     -0.00000
     10       7.3298     -0.00000
     11       7.9564     -0.00000
     12       9.0629      0.00000
     13       9.2029      0.00000
     14       9.4134      0.00000
     15      10.7158      0.00000
     16      12.1652      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3619      1.00000
      2      -8.4693      1.00000
      3      -7.0828      1.00000
      4      -5.2572      1.00000
      5      -2.8591      1.00000
      6      -0.0985      1.00000
      7       2.9658      1.02056
      8       5.7341     -0.00000
      9       6.5894     -0.00000
     10       7.3298     -0.00000
     11       7.9564     -0.00000
     12       9.0629      0.00000
     13       9.2029      0.00000
     14       9.4134      0.00000
     15      10.7158      0.00000
     16      12.1228      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3619      1.00000
      2      -8.4693      1.00000
      3      -7.0828      1.00000
      4      -5.2572      1.00000
      5      -2.8591      1.00000
      6      -0.0985      1.00000
      7       2.9658      1.02056
      8       5.7341     -0.00000
      9       6.5894     -0.00000
     10       7.3298     -0.00000
     11       7.9564     -0.00000
     12       9.0629      0.00000
     13       9.2029      0.00000
     14       9.4134      0.00000
     15      10.7158      0.00000
     16      12.1211      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5030      1.00000
      2      -6.6030      1.00000
      3      -5.2118      1.00000
      4      -3.3754      1.00000
      5      -0.9833      1.00000
      6       1.5876      1.00000
      7       2.5939      1.00024
      8       3.5576     -0.00802
      9       4.8164     -0.00000
     10       5.0567     -0.00000
     11       6.5132     -0.00000
     12       7.5908     -0.00000
     13       8.2047     -0.00000
     14       8.6618      0.00000
     15      10.4998      0.00000
     16      10.7947      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5030      1.00000
      2      -6.6030      1.00000
      3      -5.2118      1.00000
      4      -3.3754      1.00000
      5      -0.9833      1.00000
      6       1.5876      1.00000
      7       2.5939      1.00024
      8       3.5576     -0.00802
      9       4.8164     -0.00000
     10       5.0567     -0.00000
     11       6.5132     -0.00000
     12       7.5908     -0.00000
     13       8.2047     -0.00000
     14       8.6618      0.00000
     15      10.4995      0.00000
     16      10.7920      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5030      1.00000
      2      -6.6030      1.00000
      3      -5.2118      1.00000
      4      -3.3754      1.00000
      5      -0.9833      1.00000
      6       1.5876      1.00000
      7       2.5939      1.00024
      8       3.5576     -0.00802
      9       4.8164     -0.00000
     10       5.0567     -0.00000
     11       6.5132     -0.00000
     12       7.5908     -0.00000
     13       8.2047     -0.00000
     14       8.6618      0.00000
     15      10.5009      0.00000
     16      10.8042      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8909      1.00000
      2      -3.9841      1.00000
      3      -2.6085      1.00000
      4      -1.5451      1.00000
      5      -0.9585      1.00000
      6      -0.5503      1.00000
      7       0.8019      1.00000
      8       1.9568      1.00000
      9       2.7915      1.01318
     10       4.3953     -0.00000
     11       5.0470     -0.00000
     12       7.1826     -0.00000
     13       7.4732     -0.00000
     14       9.6292      0.00000
     15      10.0172      0.00000
     16      10.3394      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8909      1.00000
      2      -3.9841      1.00000
      3      -2.6085      1.00000
      4      -1.5451      1.00000
      5      -0.9585      1.00000
      6      -0.5503      1.00000
      7       0.8019      1.00000
      8       1.9568      1.00000
      9       2.7915      1.01318
     10       4.3953     -0.00000
     11       5.0470     -0.00000
     12       7.1826     -0.00000
     13       7.4732     -0.00000
     14       9.6292      0.00000
     15      10.0173      0.00000
     16      10.3394      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8909      1.00000
      2      -3.9841      1.00000
      3      -2.6085      1.00000
      4      -1.5451      1.00000
      5      -0.9585      1.00000
      6      -0.5503      1.00000
      7       0.8019      1.00000
      8       1.9568      1.00000
      9       2.7915      1.01318
     10       4.3953     -0.00000
     11       5.0470     -0.00000
     12       7.1826     -0.00000
     13       7.4732     -0.00000
     14       9.6292      0.00000
     15      10.0168      0.00000
     16      10.3397      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7331      1.00000
      2      -8.8419      1.00000
      3      -7.4568      1.00000
      4      -5.6346      1.00000
      5      -3.2419      1.00000
      6      -0.4709      1.00000
      7       2.6148      1.00042
      8       5.5022     -0.00000
      9       6.3226     -0.00000
     10       8.6761      0.00000
     11       8.7249      0.00000
     12       9.9203      0.00000
     13       9.9963      0.00000
     14      10.4356      0.00000
     15      10.6005      0.00000
     16      11.4346      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7331      1.00000
      2      -8.8419      1.00000
      3      -7.4568      1.00000
      4      -5.6346      1.00000
      5      -3.2419      1.00000
      6      -0.4709      1.00000
      7       2.6148      1.00042
      8       5.5022     -0.00000
      9       6.3226     -0.00000
     10       8.6761      0.00000
     11       8.7249      0.00000
     12       9.9203      0.00000
     13       9.9963      0.00000
     14      10.4356      0.00000
     15      10.6005      0.00000
     16      11.4344      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7331      1.00000
      2      -8.8419      1.00000
      3      -7.4568      1.00000
      4      -5.6346      1.00000
      5      -3.2419      1.00000
      6      -0.4709      1.00000
      7       2.6148      1.00042
      8       5.5022     -0.00000
      9       6.3226     -0.00000
     10       8.6761      0.00000
     11       8.7249      0.00000
     12       9.9203      0.00000
     13       9.9963      0.00000
     14      10.4356      0.00000
     15      10.6005      0.00000
     16      11.5007      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1310     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.1501      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1310     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.0083      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1310     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16       9.9784      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1310     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.0553      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1310     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.0035      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1310     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.0043      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91639
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1691     -0.00000
     15       8.7633      0.00000
     16       9.4071      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91639
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7633      0.00000
     16       9.4077      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91639
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1691     -0.00000
     15       8.7634      0.00000
     16       9.4102      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91639
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1691     -0.00000
     15       8.7633      0.00000
     16       9.4136      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91639
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7643      0.00000
     16       9.4092      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91639
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1691     -0.00000
     15       8.7632      0.00000
     16       9.4139      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0336      1.00000
      2      -3.0150      1.00000
      3      -2.1267      1.00000
      4      -2.1205      1.00000
      5      -0.9922      1.00000
      6      -0.6044      1.00000
      7       0.9061      1.00000
      8       1.6424      1.00000
      9       3.5655     -0.00702
     10       3.7017     -0.00042
     11       5.7756     -0.00000
     12       6.2173     -0.00000
     13       6.8288     -0.00000
     14       7.6707     -0.00000
     15       8.7689      0.00000
     16       8.8965      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0336      1.00000
      2      -3.0150      1.00000
      3      -2.1267      1.00000
      4      -2.1205      1.00000
      5      -0.9922      1.00000
      6      -0.6044      1.00000
      7       0.9061      1.00000
      8       1.6424      1.00000
      9       3.5655     -0.00702
     10       3.7017     -0.00042
     11       5.7756     -0.00000
     12       6.2173     -0.00000
     13       6.8288     -0.00000
     14       7.6707     -0.00000
     15       8.7688      0.00000
     16       8.8964      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0336      1.00000
      2      -3.0150      1.00000
      3      -2.1267      1.00000
      4      -2.1205      1.00000
      5      -0.9922      1.00000
      6      -0.6044      1.00000
      7       0.9061      1.00000
      8       1.6424      1.00000
      9       3.5655     -0.00702
     10       3.7017     -0.00042
     11       5.7756     -0.00000
     12       6.2173     -0.00000
     13       6.8288     -0.00000
     14       7.6707     -0.00000
     15       8.7689      0.00000
     16       8.8983      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3858      1.00000
      2      -5.4800      1.00000
      3      -4.0894      1.00000
      4      -2.2521      1.00000
      5       0.1009      1.00000
      6       2.5335      1.00005
      7       3.4891     -0.02080
      8       3.7906     -0.00004
      9       4.5601     -0.00000
     10       4.6150     -0.00000
     11       5.5905     -0.00000
     12       5.9282     -0.00000
     13       6.3760     -0.00000
     14       7.3346     -0.00000
     15       7.9937     -0.00000
     16       8.7197      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3858      1.00000
      2      -5.4800      1.00000
      3      -4.0893      1.00000
      4      -2.2521      1.00000
      5       0.1009      1.00000
      6       2.5335      1.00005
      7       3.4891     -0.02080
      8       3.7906     -0.00004
      9       4.5601     -0.00000
     10       4.6150     -0.00000
     11       5.5905     -0.00000
     12       5.9282     -0.00000
     13       6.3760     -0.00000
     14       7.3346     -0.00000
     15       7.9937     -0.00000
     16       8.9180      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3858      1.00000
      2      -5.4800      1.00000
      3      -4.0894      1.00000
      4      -2.2521      1.00000
      5       0.1009      1.00000
      6       2.5335      1.00005
      7       3.4891     -0.02080
      8       3.7906     -0.00004
      9       4.5601     -0.00000
     10       4.6150     -0.00000
     11       5.5905     -0.00000
     12       5.9282     -0.00000
     13       6.3760     -0.00000
     14       7.3346     -0.00000
     15       7.9937     -0.00000
     16       8.7756      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2607     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2692     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2595     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2595     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2603     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2595     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8315      1.00000
      2      -0.8214      1.00000
      3      -0.7710      1.00000
      4       0.0494      1.00000
      5       0.0935      1.00000
      6       0.1138      1.00000
      7       1.1108      1.00000
      8       1.1425      1.00000
      9       1.8171      1.00000
     10       2.6867      1.00217
     11       4.0928     -0.00000
     12       4.0987     -0.00000
     13       5.9264     -0.00000
     14       5.9639     -0.00000
     15       5.9875     -0.00000
     16       8.0241     -0.00000
 Fermi energy:         3.1569703615

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8462      1.00000
      2      -9.9590      1.00000
      3      -8.5782      1.00000
      4      -6.7673      1.00000
      5      -4.3944      1.00000
      6      -1.5977      1.00000
      7       1.4947      1.00000
      8       4.5554     -0.00000
      9       5.4016     -0.00000
     10       7.9172     -0.00000
     11       7.9463     -0.00000
     12      11.8834      0.00000
     13      12.1457      0.00000
     14      16.1016      0.00000
     15      16.1075      0.00000
     16      16.3138      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4752      1.00000
      2      -9.5868      1.00000
      3      -8.2045      1.00000
      4      -6.3898      1.00000
      5      -4.0097      1.00000
      6      -1.2216      1.00000
      7       1.8741      1.00000
      8       4.8796     -0.00000
      9       5.7113     -0.00000
     10       8.2120     -0.00000
     11       8.2386     -0.00000
     12      11.8722      0.00000
     13      12.1676      0.00000
     14      12.2653      0.00000
     15      12.9097      0.00000
     16      13.7390      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4752      1.00000
      2      -9.5868      1.00000
      3      -8.2045      1.00000
      4      -6.3898      1.00000
      5      -4.0097      1.00000
      6      -1.2216      1.00000
      7       1.8741      1.00000
      8       4.8796     -0.00000
      9       5.7113     -0.00000
     10       8.2120     -0.00000
     11       8.2386     -0.00000
     12      11.8722      0.00000
     13      12.1676      0.00000
     14      12.2653      0.00000
     15      12.9097      0.00000
     16      13.7430      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4752      1.00000
      2      -9.5868      1.00000
      3      -8.2045      1.00000
      4      -6.3898      1.00000
      5      -4.0097      1.00000
      6      -1.2216      1.00000
      7       1.8741      1.00000
      8       4.8796     -0.00000
      9       5.7113     -0.00000
     10       8.2120     -0.00000
     11       8.2386     -0.00000
     12      11.8722      0.00000
     13      12.1676      0.00000
     14      12.2653      0.00000
     15      12.9097      0.00000
     16      13.7430      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3619      1.00000
      2      -8.4693      1.00000
      3      -7.0828      1.00000
      4      -5.2572      1.00000
      5      -2.8591      1.00000
      6      -0.0985      1.00000
      7       2.9658      1.02056
      8       5.7341     -0.00000
      9       6.5894     -0.00000
     10       7.3298     -0.00000
     11       7.9564     -0.00000
     12       9.0629      0.00000
     13       9.2029      0.00000
     14       9.4134      0.00000
     15      10.7158      0.00000
     16      12.1256      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3619      1.00000
      2      -8.4693      1.00000
      3      -7.0828      1.00000
      4      -5.2572      1.00000
      5      -2.8591      1.00000
      6      -0.0985      1.00000
      7       2.9658      1.02056
      8       5.7341     -0.00000
      9       6.5894     -0.00000
     10       7.3298     -0.00000
     11       7.9564     -0.00000
     12       9.0629      0.00000
     13       9.2029      0.00000
     14       9.4134      0.00000
     15      10.7158      0.00000
     16      12.1237      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3619      1.00000
      2      -8.4693      1.00000
      3      -7.0828      1.00000
      4      -5.2572      1.00000
      5      -2.8591      1.00000
      6      -0.0985      1.00000
      7       2.9658      1.02056
      8       5.7341     -0.00000
      9       6.5894     -0.00000
     10       7.3298     -0.00000
     11       7.9564     -0.00000
     12       9.0629      0.00000
     13       9.2029      0.00000
     14       9.4134      0.00000
     15      10.7158      0.00000
     16      12.1550      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5030      1.00000
      2      -6.6030      1.00000
      3      -5.2118      1.00000
      4      -3.3754      1.00000
      5      -0.9833      1.00000
      6       1.5876      1.00000
      7       2.5939      1.00024
      8       3.5576     -0.00802
      9       4.8164     -0.00000
     10       5.0567     -0.00000
     11       6.5132     -0.00000
     12       7.5908     -0.00000
     13       8.2046     -0.00000
     14       8.6618      0.00000
     15      10.5012      0.00000
     16      10.8018      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5030      1.00000
      2      -6.6030      1.00000
      3      -5.2118      1.00000
      4      -3.3754      1.00000
      5      -0.9833      1.00000
      6       1.5876      1.00000
      7       2.5939      1.00024
      8       3.5576     -0.00802
      9       4.8164     -0.00000
     10       5.0567     -0.00000
     11       6.5132     -0.00000
     12       7.5908     -0.00000
     13       8.2046     -0.00000
     14       8.6618      0.00000
     15      10.4999      0.00000
     16      10.7955      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5030      1.00000
      2      -6.6030      1.00000
      3      -5.2118      1.00000
      4      -3.3754      1.00000
      5      -0.9833      1.00000
      6       1.5876      1.00000
      7       2.5939      1.00024
      8       3.5576     -0.00802
      9       4.8164     -0.00000
     10       5.0567     -0.00000
     11       6.5132     -0.00000
     12       7.5908     -0.00000
     13       8.2046     -0.00000
     14       8.6618      0.00000
     15      10.5001      0.00000
     16      10.7982      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8909      1.00000
      2      -3.9841      1.00000
      3      -2.6085      1.00000
      4      -1.5451      1.00000
      5      -0.9585      1.00000
      6      -0.5503      1.00000
      7       0.8019      1.00000
      8       1.9568      1.00000
      9       2.7915      1.01318
     10       4.3953     -0.00000
     11       5.0470     -0.00000
     12       7.1826     -0.00000
     13       7.4732     -0.00000
     14       9.6292      0.00000
     15      10.0189      0.00000
     16      10.3397      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8909      1.00000
      2      -3.9841      1.00000
      3      -2.6085      1.00000
      4      -1.5451      1.00000
      5      -0.9585      1.00000
      6      -0.5503      1.00000
      7       0.8019      1.00000
      8       1.9568      1.00000
      9       2.7915      1.01318
     10       4.3953     -0.00000
     11       5.0470     -0.00000
     12       7.1826     -0.00000
     13       7.4732     -0.00000
     14       9.6292      0.00000
     15      10.0175      0.00000
     16      10.3394      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8909      1.00000
      2      -3.9841      1.00000
      3      -2.6085      1.00000
      4      -1.5451      1.00000
      5      -0.9585      1.00000
      6      -0.5503      1.00000
      7       0.8019      1.00000
      8       1.9568      1.00000
      9       2.7915      1.01318
     10       4.3953     -0.00000
     11       5.0470     -0.00000
     12       7.1826     -0.00000
     13       7.4732     -0.00000
     14       9.6292      0.00000
     15      10.0180      0.00000
     16      10.3394      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7331      1.00000
      2      -8.8419      1.00000
      3      -7.4568      1.00000
      4      -5.6346      1.00000
      5      -3.2419      1.00000
      6      -0.4709      1.00000
      7       2.6148      1.00042
      8       5.5022     -0.00000
      9       6.3226     -0.00000
     10       8.6761      0.00000
     11       8.7249      0.00000
     12       9.9203      0.00000
     13       9.9963      0.00000
     14      10.4356      0.00000
     15      10.6005      0.00000
     16      11.4404      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7331      1.00000
      2      -8.8419      1.00000
      3      -7.4568      1.00000
      4      -5.6346      1.00000
      5      -3.2419      1.00000
      6      -0.4709      1.00000
      7       2.6148      1.00042
      8       5.5022     -0.00000
      9       6.3226     -0.00000
     10       8.6761      0.00000
     11       8.7249      0.00000
     12       9.9203      0.00000
     13       9.9963      0.00000
     14      10.4356      0.00000
     15      10.6005      0.00000
     16      11.4372      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7331      1.00000
      2      -8.8419      1.00000
      3      -7.4568      1.00000
      4      -5.6346      1.00000
      5      -3.2419      1.00000
      6      -0.4709      1.00000
      7       2.6148      1.00042
      8       5.5022     -0.00000
      9       6.3226     -0.00000
     10       8.6761      0.00000
     11       8.7249      0.00000
     12       9.9203      0.00000
     13       9.9963      0.00000
     14      10.4356      0.00000
     15      10.6005      0.00000
     16      11.4342      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1309     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.1509      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1309     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.0604      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1309     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.0912      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1309     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.0200      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1309     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.1466      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2473      1.00000
      2      -7.3501      1.00000
      3      -5.9603      1.00000
      4      -4.1257      1.00000
      5      -1.7219      1.00000
      6       0.9964      1.00000
      7       3.8736     -0.00000
      8       5.1309     -0.00000
      9       6.0158     -0.00000
     10       6.8423     -0.00000
     11       7.2151     -0.00000
     12       7.6064     -0.00000
     13       8.2491     -0.00000
     14       8.6184      0.00000
     15       9.0610      0.00000
     16      10.1349      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91641
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7632      0.00000
     16       9.4072      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91640
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7640      0.00000
     16       9.4077      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91640
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7634      0.00000
     16       9.4076      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91640
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7632      0.00000
     16       9.4064      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91640
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7633      0.00000
     16       9.4117      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0120      1.00000
      2      -5.1060      1.00000
      3      -3.7169      1.00000
      4      -1.8903      1.00000
      5       0.2747      1.00000
      6       0.7491      1.00000
      7       1.7477      1.00000
      8       3.0393      0.91640
      9       3.4853     -0.02142
     10       4.8170     -0.00000
     11       6.0607     -0.00000
     12       6.8151     -0.00000
     13       7.2891     -0.00000
     14       8.1690     -0.00000
     15       8.7633      0.00000
     16       9.4103      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0336      1.00000
      2      -3.0150      1.00000
      3      -2.1267      1.00000
      4      -2.1205      1.00000
      5      -0.9922      1.00000
      6      -0.6044      1.00000
      7       0.9061      1.00000
      8       1.6424      1.00000
      9       3.5655     -0.00702
     10       3.7017     -0.00042
     11       5.7756     -0.00000
     12       6.2173     -0.00000
     13       6.8288     -0.00000
     14       7.6707     -0.00000
     15       8.7689      0.00000
     16       8.8988      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0336      1.00000
      2      -3.0150      1.00000
      3      -2.1267      1.00000
      4      -2.1205      1.00000
      5      -0.9922      1.00000
      6      -0.6044      1.00000
      7       0.9061      1.00000
      8       1.6424      1.00000
      9       3.5655     -0.00702
     10       3.7017     -0.00042
     11       5.7756     -0.00000
     12       6.2173     -0.00000
     13       6.8288     -0.00000
     14       7.6707     -0.00000
     15       8.7689      0.00000
     16       8.8965      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0336      1.00000
      2      -3.0150      1.00000
      3      -2.1267      1.00000
      4      -2.1205      1.00000
      5      -0.9922      1.00000
      6      -0.6044      1.00000
      7       0.9061      1.00000
      8       1.6424      1.00000
      9       3.5655     -0.00702
     10       3.7017     -0.00042
     11       5.7756     -0.00000
     12       6.2173     -0.00000
     13       6.8288     -0.00000
     14       7.6707     -0.00000
     15       8.7706      0.00000
     16       8.9007      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3858      1.00000
      2      -5.4800      1.00000
      3      -4.0894      1.00000
      4      -2.2521      1.00000
      5       0.1009      1.00000
      6       2.5335      1.00005
      7       3.4891     -0.02080
      8       3.7906     -0.00004
      9       4.5601     -0.00000
     10       4.6150     -0.00000
     11       5.5905     -0.00000
     12       5.9282     -0.00000
     13       6.3760     -0.00000
     14       7.3346     -0.00000
     15       7.9937     -0.00000
     16       8.7205      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3858      1.00000
      2      -5.4800      1.00000
      3      -4.0894      1.00000
      4      -2.2521      1.00000
      5       0.1009      1.00000
      6       2.5335      1.00005
      7       3.4891     -0.02080
      8       3.7906     -0.00004
      9       4.5601     -0.00000
     10       4.6150     -0.00000
     11       5.5905     -0.00000
     12       5.9282     -0.00000
     13       6.3760     -0.00000
     14       7.3346     -0.00000
     15       7.9937     -0.00000
     16       8.7268      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3858      1.00000
      2      -5.4800      1.00000
      3      -4.0894      1.00000
      4      -2.2521      1.00000
      5       0.1009      1.00000
      6       2.5335      1.00005
      7       3.4891     -0.02080
      8       3.7906     -0.00004
      9       4.5601     -0.00000
     10       4.6150     -0.00000
     11       5.5905     -0.00000
     12       5.9282     -0.00000
     13       6.3760     -0.00000
     14       7.3346     -0.00000
     15       7.9937     -0.00000
     16       8.7202      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99260
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.3051     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2596     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2602     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99260
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2606     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2609     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7721      1.00000
      2      -2.8603      1.00000
      3      -1.4976      1.00000
      4      -0.4413      1.00000
      5       0.1328      1.00000
      6       0.5392      1.00000
      7       1.8644      1.00000
      8       2.5791      1.00016
      9       2.9959      0.99259
     10       3.5305     -0.01216
     11       4.1876     -0.00000
     12       5.3237     -0.00000
     13       5.5912     -0.00000
     14       6.3805     -0.00000
     15       7.0775     -0.00000
     16       8.2596     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8315      1.00000
      2      -0.8214      1.00000
      3      -0.7710      1.00000
      4       0.0494      1.00000
      5       0.0935      1.00000
      6       0.1138      1.00000
      7       1.1108      1.00000
      8       1.1425      1.00000
      9       1.8171      1.00000
     10       2.6867      1.00217
     11       4.0928     -0.00000
     12       4.0987     -0.00000
     13       5.9264     -0.00000
     14       5.9639     -0.00000
     15       5.9875     -0.00000
     16       8.0159     -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  23.492   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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  23.492  -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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.222 -62.073  -0.000  -0.112   0.000   0.000  -0.018  -0.000
-62.073  33.153   0.000   0.051  -0.000  -0.000   0.011   0.000
 -0.000   0.000   2.082   0.000  -0.000  -0.323  -0.000   0.000
 -0.112   0.051   0.000   1.694  -0.000  -0.000  -0.260   0.000
  0.000  -0.000  -0.000  -0.000   2.082   0.000   0.000  -0.323
  0.000  -0.000  -0.323  -0.000   0.000   0.050   0.000  -0.000
 -0.018   0.011  -0.000  -0.260   0.000   0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.323  -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    124.5092: real time    125.4624
    FORNL :  cpu time      0.4231: real time      0.4293
    FORCOR:  cpu time      1.9488: real time      1.9607
    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
 -----------------------------------------------------------------------------------------------
   -.206E-06 -.145E-04 0.181E+03   0.408E-13 0.292E-13 -.180E+03   -.142E-06 0.179E-04 -.118E+01
   0.158E-05 -.536E-05 0.904E+02   -.253E-14 -.345E-14 -.904E+02   -.126E-05 -.413E-06 -.351E-01
   -.789E-05 0.162E-04 -.128E+01   -.132E-12 -.741E-13 0.115E+01   0.807E-05 -.162E-04 0.160E+00
   -.415E-05 -.653E-05 -.910E+02   0.127E-12 0.809E-13 0.910E+02   0.461E-05 0.299E-05 0.778E-01
   0.444E-05 -.178E-04 -.179E+03   -.432E-13 -.294E-13 0.178E+03   -.394E-05 0.207E-04 0.968E+00
 -----------------------------------------------------------------------------------------------
   -.735E-05 -.299E-04 0.214E-01   -.971E-14 0.313E-14 0.000E+00   0.734E-05 0.250E-04 -.697E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000004     -0.087576
      0.00000      0.00000      2.35639         0.000000     -0.000005      0.014645
      1.42873      0.82488      4.68428        -0.000000      0.000001      0.025119
      2.85746      1.64976      7.04229        -0.000000     -0.000003      0.024308
      0.00000      0.00000      9.44083         0.000001      0.000003      0.023504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000004      0.015141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80851233 eV

  energy  without entropy=      -13.81681788  energy(sigma->0) =      -13.81128085
 
 d Force =-0.5513060E-04[-0.817E-04,-0.286E-04]  d Energy =-0.3821123E-04-0.169E-04
 d Force =-0.8623121E+00[-0.863E+00,-0.862E+00]  d Ewald  =-0.8623121E+00 0.145E-07


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


    POTLOK:  cpu time      1.9649: real time      1.9772


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.959E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.0484
 eigenvalue spectrum of G is  6.0484


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


    WAVPRE:  cpu time      0.0061: real time      0.0576
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0508
    POTLOK:  cpu time      1.9659: real time      1.9785
    EDDIAG:  cpu time    178.6241: real time    180.2574
    CHARGE:  cpu time      0.1721: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   1942.8622: real time   1961.2209


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


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2314: real time      1.2370
    TRIAL :  cpu time    179.8213: real time    181.5153
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    181.9587: real time    183.6669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8614398E-04  (-0.5517893E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0014409 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.95692065
  -exchange      EXHF   =        33.17412984
  -V(xc)+E(xc)   XCENC  =       -83.58221694
  PAW double counting   =    101166.48570514  -101065.52436961
  entropy T*S    EENTRO =         0.00827936
  eigenvalues    EBANDS =       -34.83859485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80841829 eV

  energy without entropy =      -13.81669765  energy(sigma->0) =      -13.81117808
  exchange ACFDT corr.  =         0.00075881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7301
    SETDIJ:  cpu time      1.2288: real time      1.2343
    TRIAL :  cpu time    178.4534: real time    180.1314
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1719: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    180.5802: real time    182.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8228424E-04  (-0.8144050E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014420 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.85703428
  -exchange      EXHF   =        33.17347867
  -V(xc)+E(xc)   XCENC  =       -83.58243299
  PAW double counting   =    101163.95336990  -101062.99203940
  entropy T*S    EENTRO =         0.00827399
  eigenvalues    EBANDS =       -34.93752005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80833601 eV

  energy without entropy =      -13.81661000  energy(sigma->0) =      -13.81109401
  exchange ACFDT corr.  =         0.00075409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2283: real time      1.2340
    TRIAL :  cpu time    177.9644: real time    179.6444
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    180.0929: real time    181.7868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569522E-03  (-0.2912584E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014436 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.80332748
  -exchange      EXHF   =        33.17306946
  -V(xc)+E(xc)   XCENC  =       -83.58259708
  PAW double counting   =    101163.78456145  -101062.82322186
  entropy T*S    EENTRO =         0.00828777
  eigenvalues    EBANDS =       -34.99081423
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80849296 eV

  energy without entropy =      -13.81678074  energy(sigma->0) =      -13.81125555
  exchange ACFDT corr.  =         0.00075948  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2303: real time      1.2358
    TRIAL :  cpu time    178.3275: real time    180.0091
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    180.4573: real time    182.1525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1165124E-03  (-0.1105431E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014454 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.81388379
  -exchange      EXHF   =        33.17286497
  -V(xc)+E(xc)   XCENC  =       -83.58266619
  PAW double counting   =    101163.52288106  -101062.56156047
  entropy T*S    EENTRO =         0.00829679
  eigenvalues    EBANDS =       -34.98009561
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80860947 eV

  energy without entropy =      -13.81690626  energy(sigma->0) =      -13.81137507
  exchange ACFDT corr.  =         0.00075926  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2317: real time      1.2373
    TRIAL :  cpu time    179.6441: real time    181.3264
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.7744: real time    183.4709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7321534E-05  (-0.4017124E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014467 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.83791535
  -exchange      EXHF   =        33.17289537
  -V(xc)+E(xc)   XCENC  =       -83.58265984
  PAW double counting   =    101164.17178296  -101063.21051717
  entropy T*S    EENTRO =         0.00829652
  eigenvalues    EBANDS =       -34.95606234
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80861680 eV

  energy without entropy =      -13.81691332  energy(sigma->0) =      -13.81138230
  exchange ACFDT corr.  =         0.00076397  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2283: real time      1.2340
    TRIAL :  cpu time    179.4361: real time    181.1243
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.5634: real time    183.2653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6445654E-05  (-0.5692172E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0014469 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.84114101
  -exchange      EXHF   =        33.17297373
  -V(xc)+E(xc)   XCENC  =       -83.58263773
  PAW double counting   =    101165.02051049  -101064.05925150
  entropy T*S    EENTRO =         0.00829575
  eigenvalues    EBANDS =       -34.95292364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80861035 eV

  energy without entropy =      -13.81690610  energy(sigma->0) =      -13.81137560
  exchange ACFDT corr.  =         0.00076442  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7309
    SETDIJ:  cpu time      1.2368: real time      1.2424
    TRIAL :  cpu time    179.4727: real time    181.1610
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.6085: real time    183.3111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041369E-04  (-0.1899584E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014468 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.83317149
  -exchange      EXHF   =        33.17299327
  -V(xc)+E(xc)   XCENC  =       -83.58262604
  PAW double counting   =    101165.85494904  -101064.89369997
  entropy T*S    EENTRO =         0.00829482
  eigenvalues    EBANDS =       -34.96092412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80862076 eV

  energy without entropy =      -13.81691559  energy(sigma->0) =      -13.81138570
  exchange ACFDT corr.  =         0.00076371  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2328: real time      1.2387
    TRIAL :  cpu time    179.5566: real time    181.2478
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.8651: real time    180.5250
    CHARGE:  cpu time      0.1717: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    360.5532: real time    363.9179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7731942E-05  (-0.6738219E-06)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014464 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.84417854
  -Hartree energ DENC   =      -682.83356928
  -exchange      EXHF   =        33.17306404
  -V(xc)+E(xc)   XCENC  =       -83.58260997
  PAW double counting   =    101167.38105725  -101066.41981228
  entropy T*S    EENTRO =         0.00829641
  eigenvalues    EBANDS =       -34.96059256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80862850 eV

  energy without entropy =      -13.81692491  energy(sigma->0) =      -13.81139397
  exchange ACFDT corr.  =         0.00076345  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9775


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8269       2 -69.8381       3 -69.7595       4 -69.8862       5 -69.8589
 
 
 
 E-fermi :   3.1581     XC(G=0):  -5.1336     alpha+bet : -8.9779

 Fermi energy:         3.1581207581

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8466      1.00000
      2      -9.9579      1.00000
      3      -8.5780      1.00000
      4      -6.7679      1.00000
      5      -4.3962      1.00000
      6      -1.5985      1.00000
      7       1.4924      1.00000
      8       4.5537     -0.00000
      9       5.4016     -0.00000
     10       7.9175     -0.00000
     11       7.9450     -0.00000
     12      11.8831      0.00000
     13      12.1449      0.00000
     14      16.1023      0.00000
     15      16.1113      0.00000
     16      16.1301      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4756      1.00000
      2      -9.5857      1.00000
      3      -8.2043      1.00000
      4      -6.3904      1.00000
      5      -4.0115      1.00000
      6      -1.2224      1.00000
      7       1.8718      1.00000
      8       4.8779     -0.00000
      9       5.7113     -0.00000
     10       8.2122     -0.00000
     11       8.2375     -0.00000
     12      11.8722      0.00000
     13      12.1670      0.00000
     14      12.2649      0.00000
     15      12.9099      0.00000
     16      13.7653      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4756      1.00000
      2      -9.5857      1.00000
      3      -8.2043      1.00000
      4      -6.3904      1.00000
      5      -4.0115      1.00000
      6      -1.2224      1.00000
      7       1.8718      1.00000
      8       4.8779     -0.00000
      9       5.7113     -0.00000
     10       8.2122     -0.00000
     11       8.2375     -0.00000
     12      11.8722      0.00000
     13      12.1670      0.00000
     14      12.2649      0.00000
     15      12.9099      0.00000
     16      13.7895      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4756      1.00000
      2      -9.5857      1.00000
      3      -8.2043      1.00000
      4      -6.3904      1.00000
      5      -4.0115      1.00000
      6      -1.2224      1.00000
      7       1.8718      1.00000
      8       4.8779     -0.00000
      9       5.7113     -0.00000
     10       8.2122     -0.00000
     11       8.2375     -0.00000
     12      11.8722      0.00000
     13      12.1670      0.00000
     14      12.2649      0.00000
     15      12.9099      0.00000
     16      13.7391      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3622      1.00000
      2      -8.4682      1.00000
      3      -7.0826      1.00000
      4      -5.2578      1.00000
      5      -2.8609      1.00000
      6      -0.0993      1.00000
      7       2.9635      1.02183
      8       5.7326     -0.00000
      9       6.5894     -0.00000
     10       7.3295     -0.00000
     11       7.9569     -0.00000
     12       9.0625      0.00000
     13       9.2033      0.00000
     14       9.4127      0.00000
     15      10.7151      0.00000
     16      12.1582      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3622      1.00000
      2      -8.4682      1.00000
      3      -7.0826      1.00000
      4      -5.2578      1.00000
      5      -2.8609      1.00000
      6      -0.0993      1.00000
      7       2.9635      1.02183
      8       5.7326     -0.00000
      9       6.5894     -0.00000
     10       7.3295     -0.00000
     11       7.9569     -0.00000
     12       9.0625      0.00000
     13       9.2033      0.00000
     14       9.4127      0.00000
     15      10.7151      0.00000
     16      12.1219      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3622      1.00000
      2      -8.4682      1.00000
      3      -7.0826      1.00000
      4      -5.2578      1.00000
      5      -2.8609      1.00000
      6      -0.0993      1.00000
      7       2.9635      1.02183
      8       5.7326     -0.00000
      9       6.5894     -0.00000
     10       7.3295     -0.00000
     11       7.9569     -0.00000
     12       9.0625      0.00000
     13       9.2033      0.00000
     14       9.4127      0.00000
     15      10.7151      0.00000
     16      12.1205      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5034      1.00000
      2      -6.6019      1.00000
      3      -5.2115      1.00000
      4      -3.3761      1.00000
      5      -0.9851      1.00000
      6       1.5869      1.00000
      7       2.5936      1.00025
      8       3.5586     -0.00790
      9       4.8168     -0.00000
     10       5.0542     -0.00000
     11       6.5125     -0.00000
     12       7.5892     -0.00000
     13       8.2046     -0.00000
     14       8.6601      0.00000
     15      10.4995      0.00000
     16      10.7935      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5034      1.00000
      2      -6.6019      1.00000
      3      -5.2115      1.00000
      4      -3.3761      1.00000
      5      -0.9851      1.00000
      6       1.5869      1.00000
      7       2.5936      1.00025
      8       3.5586     -0.00790
      9       4.8168     -0.00000
     10       5.0542     -0.00000
     11       6.5125     -0.00000
     12       7.5892     -0.00000
     13       8.2046     -0.00000
     14       8.6601      0.00000
     15      10.4992      0.00000
     16      10.7912      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5034      1.00000
      2      -6.6019      1.00000
      3      -5.2115      1.00000
      4      -3.3761      1.00000
      5      -0.9851      1.00000
      6       1.5869      1.00000
      7       2.5936      1.00025
      8       3.5586     -0.00790
      9       4.8168     -0.00000
     10       5.0542     -0.00000
     11       6.5125     -0.00000
     12       7.5892     -0.00000
     13       8.2046     -0.00000
     14       8.6601      0.00000
     15      10.5004      0.00000
     16      10.8021      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8912      1.00000
      2      -3.9830      1.00000
      3      -2.6082      1.00000
      4      -1.5453      1.00000
      5      -0.9587      1.00000
      6      -0.5496      1.00000
      7       0.8021      1.00000
      8       1.9555      1.00000
      9       2.7906      1.01310
     10       4.3945     -0.00000
     11       5.0453     -0.00000
     12       7.1808     -0.00000
     13       7.4719     -0.00000
     14       9.6276      0.00000
     15      10.0158      0.00000
     16      10.3394      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8912      1.00000
      2      -3.9830      1.00000
      3      -2.6082      1.00000
      4      -1.5453      1.00000
      5      -0.9587      1.00000
      6      -0.5496      1.00000
      7       0.8021      1.00000
      8       1.9555      1.00000
      9       2.7906      1.01310
     10       4.3945     -0.00000
     11       5.0453     -0.00000
     12       7.1808     -0.00000
     13       7.4719     -0.00000
     14       9.6276      0.00000
     15      10.0159      0.00000
     16      10.3394      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8912      1.00000
      2      -3.9830      1.00000
      3      -2.6082      1.00000
      4      -1.5453      1.00000
      5      -0.9587      1.00000
      6      -0.5496      1.00000
      7       0.8021      1.00000
      8       1.9555      1.00000
      9       2.7906      1.01310
     10       4.3945     -0.00000
     11       5.0453     -0.00000
     12       7.1808     -0.00000
     13       7.4719     -0.00000
     14       9.6276      0.00000
     15      10.0155      0.00000
     16      10.3397      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7335      1.00000
      2      -8.8409      1.00000
      3      -7.4566      1.00000
      4      -5.6353      1.00000
      5      -3.2437      1.00000
      6      -0.4717      1.00000
      7       2.6125      1.00040
      8       5.5005     -0.00000
      9       6.3226     -0.00000
     10       8.6752      0.00000
     11       8.7253      0.00000
     12       9.9193      0.00000
     13       9.9957      0.00000
     14      10.4362      0.00000
     15      10.6018      0.00000
     16      11.4348      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7335      1.00000
      2      -8.8409      1.00000
      3      -7.4566      1.00000
      4      -5.6353      1.00000
      5      -3.2437      1.00000
      6      -0.4717      1.00000
      7       2.6125      1.00040
      8       5.5005     -0.00000
      9       6.3226     -0.00000
     10       8.6752      0.00000
     11       8.7253      0.00000
     12       9.9193      0.00000
     13       9.9957      0.00000
     14      10.4362      0.00000
     15      10.6018      0.00000
     16      11.4347      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7335      1.00000
      2      -8.8409      1.00000
      3      -7.4566      1.00000
      4      -5.6353      1.00000
      5      -3.2437      1.00000
      6      -0.4717      1.00000
      7       2.6125      1.00040
      8       5.5005     -0.00000
      9       6.3226     -0.00000
     10       8.6752      0.00000
     11       8.7253      0.00000
     12       9.9193      0.00000
     13       9.9957      0.00000
     14      10.4362      0.00000
     15      10.6018      0.00000
     16      11.4888      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.1493      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.0005      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16       9.9762      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.0441      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16       9.9980      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16       9.9976      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8909      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91603
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4062      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8909      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91603
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4071      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8909      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91603
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7616      0.00000
     16       9.4093      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8909      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91603
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4124      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8909      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91603
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7622      0.00000
     16       9.4080      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8909      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91603
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4127      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0339      1.00000
      2      -3.0153      1.00000
      3      -2.1252      1.00000
      4      -2.1198      1.00000
      5      -0.9919      1.00000
      6      -0.6040      1.00000
      7       0.9057      1.00000
      8       1.6417      1.00000
      9       3.5643     -0.00720
     10       3.6994     -0.00043
     11       5.7750     -0.00000
     12       6.2165     -0.00000
     13       6.8287     -0.00000
     14       7.6716     -0.00000
     15       8.7660      0.00000
     16       8.8967      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0339      1.00000
      2      -3.0153      1.00000
      3      -2.1252      1.00000
      4      -2.1198      1.00000
      5      -0.9919      1.00000
      6      -0.6040      1.00000
      7       0.9057      1.00000
      8       1.6417      1.00000
      9       3.5643     -0.00720
     10       3.6994     -0.00043
     11       5.7750     -0.00000
     12       6.2165     -0.00000
     13       6.8287     -0.00000
     14       7.6716     -0.00000
     15       8.7660      0.00000
     16       8.8966      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0339      1.00000
      2      -3.0153      1.00000
      3      -2.1252      1.00000
      4      -2.1198      1.00000
      5      -0.9919      1.00000
      6      -0.6040      1.00000
      7       0.9057      1.00000
      8       1.6417      1.00000
      9       3.5643     -0.00720
     10       3.6994     -0.00043
     11       5.7750     -0.00000
     12       6.2165     -0.00000
     13       6.8287     -0.00000
     14       7.6716     -0.00000
     15       8.7661      0.00000
     16       8.8982      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -5.4789      1.00000
      3      -4.0891      1.00000
      4      -2.2527      1.00000
      5       0.0992      1.00000
      6       2.5329      1.00005
      7       3.4888     -0.02048
      8       3.7904     -0.00004
      9       4.5616     -0.00000
     10       4.6155     -0.00000
     11       5.5907     -0.00000
     12       5.9286     -0.00000
     13       6.3732     -0.00000
     14       7.3342     -0.00000
     15       7.9928     -0.00000
     16       8.7179      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -5.4789      1.00000
      3      -4.0891      1.00000
      4      -2.2527      1.00000
      5       0.0992      1.00000
      6       2.5329      1.00005
      7       3.4888     -0.02048
      8       3.7904     -0.00004
      9       4.5616     -0.00000
     10       4.6155     -0.00000
     11       5.5907     -0.00000
     12       5.9286     -0.00000
     13       6.3732     -0.00000
     14       7.3342     -0.00000
     15       7.9928     -0.00000
     16       8.8587      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -5.4789      1.00000
      3      -4.0891      1.00000
      4      -2.2527      1.00000
      5       0.0992      1.00000
      6       2.5329      1.00005
      7       3.4888     -0.02048
      8       3.7904     -0.00004
      9       4.5616     -0.00000
     10       4.6155     -0.00000
     11       5.5907     -0.00000
     12       5.9286     -0.00000
     13       6.3732     -0.00000
     14       7.3342     -0.00000
     15       7.9928     -0.00000
     16       8.7494      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2587     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2655     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2578     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2577     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2584     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2577     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8314      1.00000
      2      -0.8222      1.00000
      3      -0.7711      1.00000
      4       0.0499      1.00000
      5       0.0960      1.00000
      6       0.1142      1.00000
      7       1.1120      1.00000
      8       1.1414      1.00000
      9       1.8178      1.00000
     10       2.6867      1.00215
     11       4.0897     -0.00000
     12       4.1002     -0.00000
     13       5.9248     -0.00000
     14       5.9628     -0.00000
     15       5.9846     -0.00000
     16       8.0235     -0.00000
 Fermi energy:         3.1581207581

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8466      1.00000
      2      -9.9579      1.00000
      3      -8.5780      1.00000
      4      -6.7679      1.00000
      5      -4.3962      1.00000
      6      -1.5985      1.00000
      7       1.4924      1.00000
      8       4.5537     -0.00000
      9       5.4016     -0.00000
     10       7.9175     -0.00000
     11       7.9450     -0.00000
     12      11.8831      0.00000
     13      12.1449      0.00000
     14      16.1014      0.00000
     15      16.1055      0.00000
     16      16.2818      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4756      1.00000
      2      -9.5857      1.00000
      3      -8.2043      1.00000
      4      -6.3904      1.00000
      5      -4.0115      1.00000
      6      -1.2224      1.00000
      7       1.8718      1.00000
      8       4.8779     -0.00000
      9       5.7113     -0.00000
     10       8.2122     -0.00000
     11       8.2375     -0.00000
     12      11.8722      0.00000
     13      12.1670      0.00000
     14      12.2649      0.00000
     15      12.9099      0.00000
     16      13.7391      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4756      1.00000
      2      -9.5857      1.00000
      3      -8.2043      1.00000
      4      -6.3904      1.00000
      5      -4.0115      1.00000
      6      -1.2224      1.00000
      7       1.8718      1.00000
      8       4.8779     -0.00000
      9       5.7113     -0.00000
     10       8.2122     -0.00000
     11       8.2375     -0.00000
     12      11.8722      0.00000
     13      12.1670      0.00000
     14      12.2649      0.00000
     15      12.9099      0.00000
     16      13.7428      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4756      1.00000
      2      -9.5857      1.00000
      3      -8.2043      1.00000
      4      -6.3904      1.00000
      5      -4.0115      1.00000
      6      -1.2224      1.00000
      7       1.8718      1.00000
      8       4.8779     -0.00000
      9       5.7113     -0.00000
     10       8.2122     -0.00000
     11       8.2375     -0.00000
     12      11.8722      0.00000
     13      12.1670      0.00000
     14      12.2649      0.00000
     15      12.9099      0.00000
     16      13.7428      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3622      1.00000
      2      -8.4682      1.00000
      3      -7.0826      1.00000
      4      -5.2578      1.00000
      5      -2.8609      1.00000
      6      -0.0993      1.00000
      7       2.9635      1.02183
      8       5.7326     -0.00000
      9       6.5894     -0.00000
     10       7.3295     -0.00000
     11       7.9569     -0.00000
     12       9.0625      0.00000
     13       9.2033      0.00000
     14       9.4127      0.00000
     15      10.7151      0.00000
     16      12.1238      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3622      1.00000
      2      -8.4682      1.00000
      3      -7.0826      1.00000
      4      -5.2578      1.00000
      5      -2.8609      1.00000
      6      -0.0993      1.00000
      7       2.9635      1.02183
      8       5.7326     -0.00000
      9       6.5894     -0.00000
     10       7.3295     -0.00000
     11       7.9569     -0.00000
     12       9.0625      0.00000
     13       9.2033      0.00000
     14       9.4127      0.00000
     15      10.7151      0.00000
     16      12.1223      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3622      1.00000
      2      -8.4682      1.00000
      3      -7.0826      1.00000
      4      -5.2578      1.00000
      5      -2.8609      1.00000
      6      -0.0993      1.00000
      7       2.9635      1.02183
      8       5.7326     -0.00000
      9       6.5894     -0.00000
     10       7.3295     -0.00000
     11       7.9569     -0.00000
     12       9.0625      0.00000
     13       9.2033      0.00000
     14       9.4127      0.00000
     15      10.7151      0.00000
     16      12.1494      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5034      1.00000
      2      -6.6019      1.00000
      3      -5.2115      1.00000
      4      -3.3761      1.00000
      5      -0.9851      1.00000
      6       1.5869      1.00000
      7       2.5936      1.00025
      8       3.5586     -0.00790
      9       4.8168     -0.00000
     10       5.0542     -0.00000
     11       6.5125     -0.00000
     12       7.5892     -0.00000
     13       8.2046     -0.00000
     14       8.6601      0.00000
     15      10.5006      0.00000
     16      10.8000      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5034      1.00000
      2      -6.6019      1.00000
      3      -5.2115      1.00000
      4      -3.3761      1.00000
      5      -0.9851      1.00000
      6       1.5869      1.00000
      7       2.5936      1.00025
      8       3.5586     -0.00790
      9       4.8168     -0.00000
     10       5.0542     -0.00000
     11       6.5125     -0.00000
     12       7.5892     -0.00000
     13       8.2046     -0.00000
     14       8.6601      0.00000
     15      10.4995      0.00000
     16      10.7945      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5034      1.00000
      2      -6.6019      1.00000
      3      -5.2115      1.00000
      4      -3.3761      1.00000
      5      -0.9851      1.00000
      6       1.5869      1.00000
      7       2.5936      1.00025
      8       3.5586     -0.00790
      9       4.8168     -0.00000
     10       5.0542     -0.00000
     11       6.5125     -0.00000
     12       7.5892     -0.00000
     13       8.2046     -0.00000
     14       8.6601      0.00000
     15      10.4997      0.00000
     16      10.7966      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8912      1.00000
      2      -3.9830      1.00000
      3      -2.6082      1.00000
      4      -1.5453      1.00000
      5      -0.9587      1.00000
      6      -0.5496      1.00000
      7       0.8021      1.00000
      8       1.9555      1.00000
      9       2.7906      1.01310
     10       4.3945     -0.00000
     11       5.0453     -0.00000
     12       7.1808     -0.00000
     13       7.4719     -0.00000
     14       9.6276      0.00000
     15      10.0172      0.00000
     16      10.3396      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8912      1.00000
      2      -3.9830      1.00000
      3      -2.6082      1.00000
      4      -1.5453      1.00000
      5      -0.9587      1.00000
      6      -0.5496      1.00000
      7       0.8021      1.00000
      8       1.9555      1.00000
      9       2.7906      1.01310
     10       4.3945     -0.00000
     11       5.0453     -0.00000
     12       7.1808     -0.00000
     13       7.4719     -0.00000
     14       9.6276      0.00000
     15      10.0161      0.00000
     16      10.3394      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8912      1.00000
      2      -3.9830      1.00000
      3      -2.6082      1.00000
      4      -1.5453      1.00000
      5      -0.9587      1.00000
      6      -0.5496      1.00000
      7       0.8021      1.00000
      8       1.9555      1.00000
      9       2.7906      1.01310
     10       4.3945     -0.00000
     11       5.0453     -0.00000
     12       7.1808     -0.00000
     13       7.4719     -0.00000
     14       9.6276      0.00000
     15      10.0165      0.00000
     16      10.3394      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7335      1.00000
      2      -8.8409      1.00000
      3      -7.4566      1.00000
      4      -5.6353      1.00000
      5      -3.2437      1.00000
      6      -0.4717      1.00000
      7       2.6125      1.00040
      8       5.5005     -0.00000
      9       6.3226     -0.00000
     10       8.6752      0.00000
     11       8.7253      0.00000
     12       9.9193      0.00000
     13       9.9957      0.00000
     14      10.4362      0.00000
     15      10.6018      0.00000
     16      11.4396      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7335      1.00000
      2      -8.8409      1.00000
      3      -7.4566      1.00000
      4      -5.6353      1.00000
      5      -3.2437      1.00000
      6      -0.4717      1.00000
      7       2.6125      1.00040
      8       5.5005     -0.00000
      9       6.3226     -0.00000
     10       8.6752      0.00000
     11       8.7253      0.00000
     12       9.9193      0.00000
     13       9.9957      0.00000
     14      10.4362      0.00000
     15      10.6018      0.00000
     16      11.4369      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7335      1.00000
      2      -8.8409      1.00000
      3      -7.4566      1.00000
      4      -5.6353      1.00000
      5      -3.2437      1.00000
      6      -0.4717      1.00000
      7       2.6125      1.00040
      8       5.5005     -0.00000
      9       6.3226     -0.00000
     10       8.6752      0.00000
     11       8.7253      0.00000
     12       9.9193      0.00000
     13       9.9957      0.00000
     14      10.4362      0.00000
     15      10.6018      0.00000
     16      11.4346      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.1499      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.0509      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.0853      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.0111      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.1454      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2477      1.00000
      2      -7.3490      1.00000
      3      -5.9600      1.00000
      4      -4.1264      1.00000
      5      -1.7237      1.00000
      6       0.9956      1.00000
      7       3.8718     -0.00000
      8       5.1306     -0.00000
      9       6.0166     -0.00000
     10       6.8408     -0.00000
     11       7.2151     -0.00000
     12       7.6065     -0.00000
     13       8.2491     -0.00000
     14       8.6183      0.00000
     15       9.0609      0.00000
     16      10.1326      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8910      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91604
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4065      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8910      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91604
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7620      0.00000
     16       9.4073      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8910      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91604
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4068      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8910      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91604
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4060      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8910      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91604
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4106      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0123      1.00000
      2      -5.1049      1.00000
      3      -3.7166      1.00000
      4      -1.8910      1.00000
      5       0.2734      1.00000
      6       0.7488      1.00000
      7       1.7484      1.00000
      8       3.0397      0.91604
      9       3.4845     -0.02150
     10       4.8163     -0.00000
     11       6.0589     -0.00000
     12       6.8139     -0.00000
     13       7.2885     -0.00000
     14       8.1694     -0.00000
     15       8.7615      0.00000
     16       9.4093      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0339      1.00000
      2      -3.0153      1.00000
      3      -2.1252      1.00000
      4      -2.1198      1.00000
      5      -0.9919      1.00000
      6      -0.6040      1.00000
      7       0.9057      1.00000
      8       1.6417      1.00000
      9       3.5643     -0.00720
     10       3.6994     -0.00043
     11       5.7750     -0.00000
     12       6.2165     -0.00000
     13       6.8287     -0.00000
     14       7.6716     -0.00000
     15       8.7661      0.00000
     16       8.8985      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0339      1.00000
      2      -3.0153      1.00000
      3      -2.1252      1.00000
      4      -2.1198      1.00000
      5      -0.9919      1.00000
      6      -0.6040      1.00000
      7       0.9057      1.00000
      8       1.6417      1.00000
      9       3.5643     -0.00720
     10       3.6994     -0.00043
     11       5.7750     -0.00000
     12       6.2165     -0.00000
     13       6.8287     -0.00000
     14       7.6716     -0.00000
     15       8.7660      0.00000
     16       8.8967      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0339      1.00000
      2      -3.0153      1.00000
      3      -2.1252      1.00000
      4      -2.1198      1.00000
      5      -0.9919      1.00000
      6      -0.6040      1.00000
      7       0.9057      1.00000
      8       1.6417      1.00000
      9       3.5643     -0.00720
     10       3.6994     -0.00043
     11       5.7750     -0.00000
     12       6.2165     -0.00000
     13       6.8287     -0.00000
     14       7.6716     -0.00000
     15       8.7672      0.00000
     16       8.9000      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -5.4789      1.00000
      3      -4.0891      1.00000
      4      -2.2527      1.00000
      5       0.0992      1.00000
      6       2.5329      1.00005
      7       3.4888     -0.02048
      8       3.7904     -0.00004
      9       4.5616     -0.00000
     10       4.6155     -0.00000
     11       5.5907     -0.00000
     12       5.9286     -0.00000
     13       6.3732     -0.00000
     14       7.3342     -0.00000
     15       7.9928     -0.00000
     16       8.7184      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -5.4789      1.00000
      3      -4.0891      1.00000
      4      -2.2527      1.00000
      5       0.0992      1.00000
      6       2.5329      1.00005
      7       3.4888     -0.02048
      8       3.7904     -0.00004
      9       4.5616     -0.00000
     10       4.6155     -0.00000
     11       5.5907     -0.00000
     12       5.9286     -0.00000
     13       6.3732     -0.00000
     14       7.3342     -0.00000
     15       7.9928     -0.00000
     16       8.7228      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -5.4789      1.00000
      3      -4.0891      1.00000
      4      -2.2527      1.00000
      5       0.0992      1.00000
      6       2.5329      1.00005
      7       3.4888     -0.02048
      8       3.7904     -0.00004
      9       4.5616     -0.00000
     10       4.6155     -0.00000
     11       5.5907     -0.00000
     12       5.9286     -0.00000
     13       6.3732     -0.00000
     14       7.3342     -0.00000
     15       7.9928     -0.00000
     16       8.7183      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2943     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2577     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2582     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2586     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2588     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7724      1.00000
      2      -2.8592      1.00000
      3      -1.4973      1.00000
      4      -0.4415      1.00000
      5       0.1326      1.00000
      6       0.5399      1.00000
      7       1.8645      1.00000
      8       2.5782      1.00016
      9       2.9962      0.99225
     10       3.5304     -0.01210
     11       4.1872     -0.00000
     12       5.3241     -0.00000
     13       5.5904     -0.00000
     14       6.3790     -0.00000
     15       7.0764     -0.00000
     16       8.2578     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8314      1.00000
      2      -0.8222      1.00000
      3      -0.7711      1.00000
      4       0.0499      1.00000
      5       0.0960      1.00000
      6       0.1142      1.00000
      7       1.1120      1.00000
      8       1.1414      1.00000
      9       1.8178      1.00000
     10       2.6867      1.00215
     11       4.0897     -0.00000
     12       4.1002     -0.00000
     13       5.9248     -0.00000
     14       5.9628     -0.00000
     15       5.9846     -0.00000
     16       8.0152     -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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.231 -62.077  -0.000  -0.113   0.000   0.000  -0.017  -0.000
-62.077  33.155   0.000   0.052  -0.000  -0.000   0.011   0.000
 -0.000   0.000   2.082   0.000  -0.000  -0.323  -0.000   0.000
 -0.113   0.052   0.000   1.694   0.000  -0.000  -0.260  -0.000
  0.000  -0.000  -0.000   0.000   2.082   0.000  -0.000  -0.323
  0.000  -0.000  -0.323  -0.000   0.000   0.050   0.000  -0.000
 -0.017   0.011  -0.000  -0.260  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.323  -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    123.8312: real time    124.8062
    FORNL :  cpu time      0.4240: real time      0.4302
    FORCOR:  cpu time      1.9670: 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
 -----------------------------------------------------------------------------------------------
   -.965E-06 -.179E-05 0.180E+03   0.409E-13 0.233E-13 -.179E+03   0.165E-05 0.126E-05 -.117E+01
   0.167E-05 0.435E-05 0.904E+02   0.412E-14 0.797E-14 -.903E+02   -.198E-05 -.509E-05 -.330E-01
   0.148E-05 0.975E-05 -.130E+01   -.142E-12 -.777E-13 0.116E+01   -.775E-06 -.103E-04 0.165E+00
   -.131E-05 0.347E-05 -.910E+02   0.122E-12 0.761E-13 0.910E+02   0.118E-05 -.438E-05 0.729E-01
   0.132E-05 -.861E-05 -.179E+03   -.348E-13 -.267E-13 0.178E+03   -.144E-05 0.856E-05 0.955E+00
 -----------------------------------------------------------------------------------------------
   0.140E-05 0.719E-05 0.343E-02   -.971E-14 0.313E-14 0.000E+00   -.137E-05 -.991E-05 -.144E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.078719
      0.00000      0.00000      2.35693        -0.000000     -0.000000      0.013312
      1.42873      0.82488      4.68521        -0.000000     -0.000000      0.025467
      2.85746      1.64976      7.04387         0.000001      0.000000      0.023381
      0.00000      0.00000      9.44296        -0.000001      0.000000      0.016558
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000003     -0.011420


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80862850 eV

  energy  without entropy=      -13.81692491  energy(sigma->0) =      -13.81139397
 
 d Force = 0.1112384E-03[ 0.103E-03, 0.120E-03]  d Energy = 0.1161644E-03-0.493E-05
 d Force = 0.4749181E+00[ 0.475E+00, 0.475E+00]  d Ewald  = 0.4749181E+00-0.287E-09


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


    POTLOK:  cpu time      1.9697: real time      1.9820


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.794E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.7619
 eigenvalue spectrum of G is  6.7619


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


    WAVPRE:  cpu time      0.0060: real time      0.0613
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0508
    POTLOK:  cpu time      1.9691: real time      1.9820
    EDDIAG:  cpu time    179.1595: real time    180.7898
    CHARGE:  cpu time      0.1717: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   1938.6643: real time   1957.0948


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


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2321: real time      1.2381
    TRIAL :  cpu time    179.8068: real time    181.4860
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.9428: real time    183.6368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1330614E-02  (-0.2949124E-02)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0014964 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.85520819
  -exchange      EXHF   =        33.16861808
  -V(xc)+E(xc)   XCENC  =       -83.58401503
  PAW double counting   =    101118.19211462  -101017.23033308
  entropy T*S    EENTRO =         0.00819775
  eigenvalues    EBANDS =       -34.55479509
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80729015 eV

  energy without entropy =      -13.81548790  energy(sigma->0) =      -13.81002273
  exchange ACFDT corr.  =         0.00075170  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7295
    SETDIJ:  cpu time      1.2276: real time      1.2333
    TRIAL :  cpu time    179.5901: real time    181.2708
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.7158: real time    183.4103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2293533E-03  (-0.4216876E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014964 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.53261203
  -exchange      EXHF   =        33.16708689
  -V(xc)+E(xc)   XCENC  =       -83.58458030
  PAW double counting   =    101113.12929553  -101012.16748808
  entropy T*S    EENTRO =         0.00820363
  eigenvalues    EBANDS =       -34.87503490
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80706080 eV

  energy without entropy =      -13.81526442  energy(sigma->0) =      -13.80979534
  exchange ACFDT corr.  =         0.00072698  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7303
    SETDIJ:  cpu time      1.2300: real time      1.2359
    TRIAL :  cpu time    178.6592: real time    180.3341
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    180.7885: real time    182.4781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9475257E-03  (-0.1606053E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014998 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.35835847
  -exchange      EXHF   =        33.16556294
  -V(xc)+E(xc)   XCENC  =       -83.58508504
  PAW double counting   =    101107.06268330  -101006.10086372
  entropy T*S    EENTRO =         0.00823450
  eigenvalues    EBANDS =       -35.04822530
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80800832 eV

  energy without entropy =      -13.81624282  energy(sigma->0) =      -13.81075316
  exchange ACFDT corr.  =         0.00072691  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7293
    SETDIJ:  cpu time      1.2288: real time      1.2345
    TRIAL :  cpu time    178.6085: real time    180.2808
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    180.7355: real time    182.4215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7106401E-03  (-0.1421413E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0015046 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.42232197
  -exchange      EXHF   =        33.16530244
  -V(xc)+E(xc)   XCENC  =       -83.58520143
  PAW double counting   =    101110.03521772  -101009.07347947
  entropy T*S    EENTRO =         0.00826391
  eigenvalues    EBANDS =       -34.98454511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80871896 eV

  energy without entropy =      -13.81698287  energy(sigma->0) =      -13.81147360
  exchange ACFDT corr.  =         0.00075820  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2266: real time      1.2324
    TRIAL :  cpu time    179.3827: real time    181.0626
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1733: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    181.5086: real time    183.2025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030170E-03  (-0.2419606E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0015069 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.51191076
  -exchange      EXHF   =        33.16546811
  -V(xc)+E(xc)   XCENC  =       -83.58515475
  PAW double counting   =    101113.30948665  -101012.34775652
  entropy T*S    EENTRO =         0.00826884
  eigenvalues    EBANDS =       -34.89529297
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80882198 eV

  energy without entropy =      -13.81709082  energy(sigma->0) =      -13.81157826
  exchange ACFDT corr.  =         0.00075963  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2283: real time      1.2339
    TRIAL :  cpu time    178.9088: real time    180.5802
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1723: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.0358: real time    182.7210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3556110E-05  (-0.3043284E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0015074 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.51318149
  -exchange      EXHF   =        33.16557915
  -V(xc)+E(xc)   XCENC  =       -83.58511152
  PAW double counting   =    101117.14599816  -101016.18434294
  entropy T*S    EENTRO =         0.00825769
  eigenvalues    EBANDS =       -34.89411010
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80882554 eV

  energy without entropy =      -13.81708322  energy(sigma->0) =      -13.81157810
  exchange ACFDT corr.  =         0.00076170  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2300: real time      1.2357
    TRIAL :  cpu time    178.4001: real time    180.0733
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    180.5288: real time    182.2159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6947413E-04  (-0.1055929E-03)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0015063 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.48080109
  -exchange      EXHF   =        33.16570538
  -V(xc)+E(xc)   XCENC  =       -83.58507794
  PAW double counting   =    101122.71586902  -101021.75423116
  entropy T*S    EENTRO =         0.00825858
  eigenvalues    EBANDS =       -34.92669126
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80889501 eV

  energy without entropy =      -13.81715359  energy(sigma->0) =      -13.81164787
  exchange ACFDT corr.  =         0.00075699  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7295
    SETDIJ:  cpu time      1.2309: real time      1.2368
    TRIAL :  cpu time    179.5422: real time    181.2243
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1723: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.6711: real time    183.3673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4790667E-04  (-0.1114985E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0015043 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.47770785
  -exchange      EXHF   =        33.16577958
  -V(xc)+E(xc)   XCENC  =       -83.58504669
  PAW double counting   =    101128.86078407  -101027.89915374
  entropy T*S    EENTRO =         0.00826512
  eigenvalues    EBANDS =       -34.92993123
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80894292 eV

  energy without entropy =      -13.81720803  energy(sigma->0) =      -13.81169796
  exchange ACFDT corr.  =         0.00075737  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7298
    SETDIJ:  cpu time      1.2372: real time      1.2431
    TRIAL :  cpu time    179.2456: real time    180.9254
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.3812: real time    183.0751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8828400E-05  (-0.2206639E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0015020 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.50026105
  -exchange      EXHF   =        33.16585948
  -V(xc)+E(xc)   XCENC  =       -83.58501911
  PAW double counting   =    101135.69855006  -101034.73691843
  entropy T*S    EENTRO =         0.00826889
  eigenvalues    EBANDS =       -34.90750216
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80895174 eV

  energy without entropy =      -13.81722064  energy(sigma->0) =      -13.81170804
  exchange ACFDT corr.  =         0.00076026  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2299: real time      1.2354
    TRIAL :  cpu time    179.0044: real time    180.6680
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.1335: real time    182.8107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2882516E-05  (-0.2448607E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0014995 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.51108464
  -exchange      EXHF   =        33.16587042
  -V(xc)+E(xc)   XCENC  =       -83.58501931
  PAW double counting   =    101141.90806831  -101040.94644878
  entropy T*S    EENTRO =         0.00826974
  eigenvalues    EBANDS =       -34.89668387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80895463 eV

  energy without entropy =      -13.81722437  energy(sigma->0) =      -13.81171121
  exchange ACFDT corr.  =         0.00076230  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2292: real time      1.2348
    TRIAL :  cpu time    179.0111: real time    180.6825
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    177.9766: real time    179.6117
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    359.1162: real time    362.4365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7071023E-05  (-0.8442442E-05)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0014974 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.46669011
  -Hartree energ DENC   =      -681.50065036
  -exchange      EXHF   =        33.16574627
  -V(xc)+E(xc)   XCENC  =       -83.58504468
  PAW double counting   =    101146.47181314  -101045.51019691
  entropy T*S    EENTRO =         0.00826854
  eigenvalues    EBANDS =       -34.90702076
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80896170 eV

  energy without entropy =      -13.81723024  energy(sigma->0) =      -13.81171788
  exchange ACFDT corr.  =         0.00076242  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1150


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8437       2 -69.8480       3 -69.7564       4 -69.8727       5 -69.8425
 
 
 
 E-fermi :   3.1600     XC(G=0):  -5.1345     alpha+bet : -8.9779

 Fermi energy:         3.1600284710

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8391      1.00000
      2      -9.9524      1.00000
      3      -8.5744      1.00000
      4      -6.7657      1.00000
      5      -4.3992      1.00000
      6      -1.5985      1.00000
      7       1.4878      1.00000
      8       4.5489     -0.00000
      9       5.3982     -0.00000
     10       7.9158     -0.00000
     11       7.9413     -0.00000
     12      11.8816      0.00000
     13      12.1422      0.00000
     14      16.1077      0.00000
     15      16.1160      0.00000
     16      16.1307      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4681      1.00000
      2      -9.5801      1.00000
      3      -8.2007      1.00000
      4      -6.3882      1.00000
      5      -4.0145      1.00000
      6      -1.2224      1.00000
      7       1.8672      1.00000
      8       4.8731     -0.00000
      9       5.7079     -0.00000
     10       8.2104     -0.00000
     11       8.2340     -0.00000
     12      11.8770      0.00000
     13      12.1687      0.00000
     14      12.2641      0.00000
     15      12.9120      0.00000
     16      13.7672      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4681      1.00000
      2      -9.5801      1.00000
      3      -8.2007      1.00000
      4      -6.3882      1.00000
      5      -4.0145      1.00000
      6      -1.2224      1.00000
      7       1.8672      1.00000
      8       4.8731     -0.00000
      9       5.7079     -0.00000
     10       8.2104     -0.00000
     11       8.2340     -0.00000
     12      11.8770      0.00000
     13      12.1687      0.00000
     14      12.2641      0.00000
     15      12.9120      0.00000
     16      13.7918      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4681      1.00000
      2      -9.5801      1.00000
      3      -8.2007      1.00000
      4      -6.3882      1.00000
      5      -4.0145      1.00000
      6      -1.2224      1.00000
      7       1.8672      1.00000
      8       4.8731     -0.00000
      9       5.7079     -0.00000
     10       8.2104     -0.00000
     11       8.2340     -0.00000
     12      11.8770      0.00000
     13      12.1687      0.00000
     14      12.2641      0.00000
     15      12.9120      0.00000
     16      13.7425      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3547      1.00000
      2      -8.4626      1.00000
      3      -7.0789      1.00000
      4      -5.2555      1.00000
      5      -2.8639      1.00000
      6      -0.0993      1.00000
      7       2.9593      1.02549
      8       5.7293     -0.00000
      9       6.5867     -0.00000
     10       7.3343     -0.00000
     11       7.9619     -0.00000
     12       9.0619      0.00000
     13       9.2050      0.00000
     14       9.4105      0.00000
     15      10.7173      0.00000
     16      12.1545      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3547      1.00000
      2      -8.4626      1.00000
      3      -7.0789      1.00000
      4      -5.2555      1.00000
      5      -2.8639      1.00000
      6      -0.0993      1.00000
      7       2.9593      1.02549
      8       5.7293     -0.00000
      9       6.5867     -0.00000
     10       7.3343     -0.00000
     11       7.9619     -0.00000
     12       9.0619      0.00000
     13       9.2050      0.00000
     14       9.4105      0.00000
     15      10.7173      0.00000
     16      12.1283      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3547      1.00000
      2      -8.4626      1.00000
      3      -7.0789      1.00000
      4      -5.2555      1.00000
      5      -2.8639      1.00000
      6      -0.0993      1.00000
      7       2.9593      1.02549
      8       5.7293     -0.00000
      9       6.5867     -0.00000
     10       7.3343     -0.00000
     11       7.9619     -0.00000
     12       9.0619      0.00000
     13       9.2050      0.00000
     14       9.4105      0.00000
     15      10.7173      0.00000
     16      12.1275      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4958      1.00000
      2      -6.5963      1.00000
      3      -5.2078      1.00000
      4      -3.3737      1.00000
      5      -0.9878      1.00000
      6       1.5884      1.00000
      7       2.5996      1.00027
      8       3.5633     -0.00762
      9       4.8190     -0.00000
     10       5.0520     -0.00000
     11       6.5150     -0.00000
     12       7.5848     -0.00000
     13       8.2013     -0.00000
     14       8.6576      0.00000
     15      10.4975      0.00000
     16      10.7906      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4958      1.00000
      2      -6.5963      1.00000
      3      -5.2078      1.00000
      4      -3.3737      1.00000
      5      -0.9878      1.00000
      6       1.5884      1.00000
      7       2.5996      1.00027
      8       3.5633     -0.00762
      9       4.8190     -0.00000
     10       5.0520     -0.00000
     11       6.5150     -0.00000
     12       7.5848     -0.00000
     13       8.2013     -0.00000
     14       8.6576      0.00000
     15      10.4974      0.00000
     16      10.7885      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4958      1.00000
      2      -6.5963      1.00000
      3      -5.2078      1.00000
      4      -3.3737      1.00000
      5      -0.9878      1.00000
      6       1.5884      1.00000
      7       2.5996      1.00027
      8       3.5633     -0.00762
      9       4.8190     -0.00000
     10       5.0520     -0.00000
     11       6.5150     -0.00000
     12       7.5848     -0.00000
     13       8.2013     -0.00000
     14       8.6576      0.00000
     15      10.4983      0.00000
     16      10.7977      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8835      1.00000
      2      -3.9772      1.00000
      3      -2.6042      1.00000
      4      -1.5378      1.00000
      5      -0.9542      1.00000
      6      -0.5453      1.00000
      7       0.8049      1.00000
      8       1.9535      1.00000
      9       2.7928      1.01300
     10       4.3945     -0.00000
     11       5.0426     -0.00000
     12       7.1777     -0.00000
     13       7.4707     -0.00000
     14       9.6233      0.00000
     15      10.0149      0.00000
     16      10.3362      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8835      1.00000
      2      -3.9772      1.00000
      3      -2.6042      1.00000
      4      -1.5378      1.00000
      5      -0.9542      1.00000
      6      -0.5453      1.00000
      7       0.8049      1.00000
      8       1.9535      1.00000
      9       2.7928      1.01300
     10       4.3945     -0.00000
     11       5.0426     -0.00000
     12       7.1777     -0.00000
     13       7.4707     -0.00000
     14       9.6233      0.00000
     15      10.0149      0.00000
     16      10.3361      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8835      1.00000
      2      -3.9772      1.00000
      3      -2.6042      1.00000
      4      -1.5378      1.00000
      5      -0.9542      1.00000
      6      -0.5453      1.00000
      7       0.8049      1.00000
      8       1.9535      1.00000
      9       2.7928      1.01300
     10       4.3945     -0.00000
     11       5.0426     -0.00000
     12       7.1777     -0.00000
     13       7.4707     -0.00000
     14       9.6233      0.00000
     15      10.0146      0.00000
     16      10.3368      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7260      1.00000
      2      -8.8353      1.00000
      3      -7.4530      1.00000
      4      -5.6330      1.00000
      5      -3.2466      1.00000
      6      -0.4717      1.00000
      7       2.6081      1.00034
      8       5.4961     -0.00000
      9       6.3193     -0.00000
     10       8.6734      0.00000
     11       8.7249      0.00000
     12       9.9251      0.00000
     13      10.0004      0.00000
     14      10.4424      0.00000
     15      10.6064      0.00000
     16      11.4386      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7260      1.00000
      2      -8.8353      1.00000
      3      -7.4530      1.00000
      4      -5.6330      1.00000
      5      -3.2466      1.00000
      6      -0.4717      1.00000
      7       2.6081      1.00034
      8       5.4961     -0.00000
      9       6.3193     -0.00000
     10       8.6734      0.00000
     11       8.7249      0.00000
     12       9.9251      0.00000
     13      10.0004      0.00000
     14      10.4424      0.00000
     15      10.6064      0.00000
     16      11.4385      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7260      1.00000
      2      -8.8353      1.00000
      3      -7.4530      1.00000
      4      -5.6330      1.00000
      5      -3.2466      1.00000
      6      -0.4717      1.00000
      7       2.6081      1.00034
      8       5.4961     -0.00000
      9       6.3193     -0.00000
     10       8.6734      0.00000
     11       8.7249      0.00000
     12       9.9251      0.00000
     13      10.0004      0.00000
     14      10.4424      0.00000
     15      10.6064      0.00000
     16      11.4774      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0645      0.00000
     16      10.1458      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0645      0.00000
     16       9.9921      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0646      0.00000
     16       9.9732      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0646      0.00000
     16      10.0310      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0646      0.00000
     16       9.9920      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0646      0.00000
     16       9.9905      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02175
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4038      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02174
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4033      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02174
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7594      0.00000
     16       9.4051      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02175
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4082      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02174
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7597      0.00000
     16       9.4052      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02174
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4085      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0263      1.00000
      2      -3.0076      1.00000
      3      -2.1200      1.00000
      4      -2.1132      1.00000
      5      -0.9874      1.00000
      6      -0.6003      1.00000
      7       0.9080      1.00000
      8       1.6438      1.00000
      9       3.5621     -0.00771
     10       3.6966     -0.00049
     11       5.7773     -0.00000
     12       6.2162     -0.00000
     13       6.8336     -0.00000
     14       7.6755     -0.00000
     15       8.7617      0.00000
     16       8.8992      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0263      1.00000
      2      -3.0076      1.00000
      3      -2.1200      1.00000
      4      -2.1132      1.00000
      5      -0.9874      1.00000
      6      -0.6003      1.00000
      7       0.9080      1.00000
      8       1.6438      1.00000
      9       3.5621     -0.00771
     10       3.6966     -0.00049
     11       5.7773     -0.00000
     12       6.2162     -0.00000
     13       6.8336     -0.00000
     14       7.6755     -0.00000
     15       8.7617      0.00000
     16       8.8991      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0263      1.00000
      2      -3.0076      1.00000
      3      -2.1200      1.00000
      4      -2.1132      1.00000
      5      -0.9874      1.00000
      6      -0.6003      1.00000
      7       0.9080      1.00000
      8       1.6438      1.00000
      9       3.5621     -0.00771
     10       3.6966     -0.00049
     11       5.7773     -0.00000
     12       6.2162     -0.00000
     13       6.8336     -0.00000
     14       7.6755     -0.00000
     15       8.7617      0.00000
     16       8.9001      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3785      1.00000
      2      -5.4731      1.00000
      3      -4.0853      1.00000
      4      -2.2502      1.00000
      5       0.0968      1.00000
      6       2.5353      1.00005
      7       3.4958     -0.01946
      8       3.7963     -0.00003
      9       4.5659     -0.00000
     10       4.6210     -0.00000
     11       5.5950     -0.00000
     12       5.9300     -0.00000
     13       6.3715     -0.00000
     14       7.3361     -0.00000
     15       7.9947     -0.00000
     16       8.7135      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3785      1.00000
      2      -5.4731      1.00000
      3      -4.0853      1.00000
      4      -2.2502      1.00000
      5       0.0968      1.00000
      6       2.5353      1.00005
      7       3.4958     -0.01946
      8       3.7963     -0.00003
      9       4.5659     -0.00000
     10       4.6210     -0.00000
     11       5.5950     -0.00000
     12       5.9300     -0.00000
     13       6.3715     -0.00000
     14       7.3361     -0.00000
     15       7.9947     -0.00000
     16       8.7865      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3785      1.00000
      2      -5.4731      1.00000
      3      -4.0853      1.00000
      4      -2.2502      1.00000
      5       0.0968      1.00000
      6       2.5353      1.00005
      7       3.4958     -0.01946
      8       3.7963     -0.00003
      9       4.5659     -0.00000
     10       4.6210     -0.00000
     11       5.5950     -0.00000
     12       5.9300     -0.00000
     13       6.3715     -0.00000
     14       7.3361     -0.00000
     15       7.9947     -0.00000
     16       8.7264      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2557     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2599     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2548     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2547     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2551     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2547     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8247      1.00000
      2      -0.8130      1.00000
      3      -0.7637      1.00000
      4       0.0568      1.00000
      5       0.0994      1.00000
      6       0.1219      1.00000
      7       1.1139      1.00000
      8       1.1497      1.00000
      9       1.8203      1.00000
     10       2.6889      1.00214
     11       4.0955     -0.00000
     12       4.0980     -0.00000
     13       5.9236     -0.00000
     14       5.9580     -0.00000
     15       5.9817     -0.00000
     16       8.0231     -0.00000
 Fermi energy:         3.1600284710

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8391      1.00000
      2      -9.9524      1.00000
      3      -8.5744      1.00000
      4      -6.7657      1.00000
      5      -4.3992      1.00000
      6      -1.5985      1.00000
      7       1.4878      1.00000
      8       4.5489     -0.00000
      9       5.3982     -0.00000
     10       7.9158     -0.00000
     11       7.9413     -0.00000
     12      11.8815      0.00000
     13      12.1422      0.00000
     14      16.1072      0.00000
     15      16.1112      0.00000
     16      16.2503      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4681      1.00000
      2      -9.5801      1.00000
      3      -8.2007      1.00000
      4      -6.3882      1.00000
      5      -4.0145      1.00000
      6      -1.2224      1.00000
      7       1.8672      1.00000
      8       4.8731     -0.00000
      9       5.7079     -0.00000
     10       8.2104     -0.00000
     11       8.2340     -0.00000
     12      11.8770      0.00000
     13      12.1687      0.00000
     14      12.2641      0.00000
     15      12.9120      0.00000
     16      13.7424      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4681      1.00000
      2      -9.5801      1.00000
      3      -8.2007      1.00000
      4      -6.3882      1.00000
      5      -4.0145      1.00000
      6      -1.2224      1.00000
      7       1.8672      1.00000
      8       4.8731     -0.00000
      9       5.7079     -0.00000
     10       8.2104     -0.00000
     11       8.2340     -0.00000
     12      11.8770      0.00000
     13      12.1687      0.00000
     14      12.2641      0.00000
     15      12.9120      0.00000
     16      13.7459      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4681      1.00000
      2      -9.5801      1.00000
      3      -8.2007      1.00000
      4      -6.3882      1.00000
      5      -4.0145      1.00000
      6      -1.2224      1.00000
      7       1.8672      1.00000
      8       4.8731     -0.00000
      9       5.7079     -0.00000
     10       8.2104     -0.00000
     11       8.2340     -0.00000
     12      11.8770      0.00000
     13      12.1687      0.00000
     14      12.2641      0.00000
     15      12.9120      0.00000
     16      13.7459      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3547      1.00000
      2      -8.4626      1.00000
      3      -7.0789      1.00000
      4      -5.2555      1.00000
      5      -2.8639      1.00000
      6      -0.0993      1.00000
      7       2.9593      1.02549
      8       5.7293     -0.00000
      9       6.5867     -0.00000
     10       7.3343     -0.00000
     11       7.9619     -0.00000
     12       9.0619      0.00000
     13       9.2050      0.00000
     14       9.4105      0.00000
     15      10.7173      0.00000
     16      12.1289      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3547      1.00000
      2      -8.4626      1.00000
      3      -7.0789      1.00000
      4      -5.2555      1.00000
      5      -2.8639      1.00000
      6      -0.0993      1.00000
      7       2.9593      1.02549
      8       5.7293     -0.00000
      9       6.5867     -0.00000
     10       7.3343     -0.00000
     11       7.9619     -0.00000
     12       9.0619      0.00000
     13       9.2050      0.00000
     14       9.4105      0.00000
     15      10.7173      0.00000
     16      12.1283      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3547      1.00000
      2      -8.4626      1.00000
      3      -7.0789      1.00000
      4      -5.2555      1.00000
      5      -2.8639      1.00000
      6      -0.0993      1.00000
      7       2.9593      1.02549
      8       5.7293     -0.00000
      9       6.5867     -0.00000
     10       7.3343     -0.00000
     11       7.9619     -0.00000
     12       9.0619      0.00000
     13       9.2050      0.00000
     14       9.4105      0.00000
     15      10.7173      0.00000
     16      12.1477      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4958      1.00000
      2      -6.5963      1.00000
      3      -5.2078      1.00000
      4      -3.3737      1.00000
      5      -0.9878      1.00000
      6       1.5884      1.00000
      7       2.5996      1.00027
      8       3.5633     -0.00762
      9       4.8190     -0.00000
     10       5.0520     -0.00000
     11       6.5150     -0.00000
     12       7.5848     -0.00000
     13       8.2012     -0.00000
     14       8.6576      0.00000
     15      10.4985      0.00000
     16      10.7960      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4958      1.00000
      2      -6.5963      1.00000
      3      -5.2078      1.00000
      4      -3.3737      1.00000
      5      -0.9878      1.00000
      6       1.5884      1.00000
      7       2.5996      1.00027
      8       3.5633     -0.00762
      9       4.8190     -0.00000
     10       5.0520     -0.00000
     11       6.5150     -0.00000
     12       7.5848     -0.00000
     13       8.2012     -0.00000
     14       8.6576      0.00000
     15      10.4976      0.00000
     16      10.7914      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4958      1.00000
      2      -6.5963      1.00000
      3      -5.2078      1.00000
      4      -3.3737      1.00000
      5      -0.9878      1.00000
      6       1.5884      1.00000
      7       2.5996      1.00027
      8       3.5633     -0.00762
      9       4.8190     -0.00000
     10       5.0520     -0.00000
     11       6.5150     -0.00000
     12       7.5848     -0.00000
     13       8.2012     -0.00000
     14       8.6576      0.00000
     15      10.4977      0.00000
     16      10.7932      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8835      1.00000
      2      -3.9772      1.00000
      3      -2.6042      1.00000
      4      -1.5378      1.00000
      5      -0.9542      1.00000
      6      -0.5453      1.00000
      7       0.8049      1.00000
      8       1.9535      1.00000
      9       2.7928      1.01300
     10       4.3945     -0.00000
     11       5.0426     -0.00000
     12       7.1777     -0.00000
     13       7.4707     -0.00000
     14       9.6233      0.00000
     15      10.0159      0.00000
     16      10.3368      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8835      1.00000
      2      -3.9772      1.00000
      3      -2.6042      1.00000
      4      -1.5378      1.00000
      5      -0.9542      1.00000
      6      -0.5453      1.00000
      7       0.8049      1.00000
      8       1.9535      1.00000
      9       2.7928      1.01300
     10       4.3945     -0.00000
     11       5.0426     -0.00000
     12       7.1777     -0.00000
     13       7.4707     -0.00000
     14       9.6233      0.00000
     15      10.0151      0.00000
     16      10.3361      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8835      1.00000
      2      -3.9772      1.00000
      3      -2.6042      1.00000
      4      -1.5378      1.00000
      5      -0.9542      1.00000
      6      -0.5453      1.00000
      7       0.8049      1.00000
      8       1.9535      1.00000
      9       2.7928      1.01300
     10       4.3945     -0.00000
     11       5.0426     -0.00000
     12       7.1777     -0.00000
     13       7.4707     -0.00000
     14       9.6233      0.00000
     15      10.0154      0.00000
     16      10.3362      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7260      1.00000
      2      -8.8353      1.00000
      3      -7.4530      1.00000
      4      -5.6330      1.00000
      5      -3.2466      1.00000
      6      -0.4717      1.00000
      7       2.6081      1.00034
      8       5.4961     -0.00000
      9       6.3193     -0.00000
     10       8.6733      0.00000
     11       8.7249      0.00000
     12       9.9251      0.00000
     13      10.0004      0.00000
     14      10.4424      0.00000
     15      10.6064      0.00000
     16      11.4413      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7260      1.00000
      2      -8.8353      1.00000
      3      -7.4530      1.00000
      4      -5.6330      1.00000
      5      -3.2466      1.00000
      6      -0.4717      1.00000
      7       2.6081      1.00034
      8       5.4961     -0.00000
      9       6.3193     -0.00000
     10       8.6734      0.00000
     11       8.7249      0.00000
     12       9.9251      0.00000
     13      10.0004      0.00000
     14      10.4424      0.00000
     15      10.6064      0.00000
     16      11.4398      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7260      1.00000
      2      -8.8353      1.00000
      3      -7.4530      1.00000
      4      -5.6330      1.00000
      5      -3.2466      1.00000
      6      -0.4717      1.00000
      7       2.6081      1.00034
      8       5.4961     -0.00000
      9       6.3193     -0.00000
     10       8.6733      0.00000
     11       8.7249      0.00000
     12       9.9251      0.00000
     13      10.0004      0.00000
     14      10.4424      0.00000
     15      10.6064      0.00000
     16      11.4383      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0645      0.00000
     16      10.1464      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0646      0.00000
     16      10.0393      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0645      0.00000
     16      10.0753      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0645      0.00000
     16      10.0017      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0645      0.00000
     16      10.1414      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2401      1.00000
      2      -7.3434      1.00000
      3      -5.9563      1.00000
      4      -4.1240      1.00000
      5      -1.7266      1.00000
      6       0.9957      1.00000
      7       3.8697     -0.00000
      8       5.1355     -0.00000
      9       6.0214     -0.00000
     10       6.8390     -0.00000
     11       7.2182     -0.00000
     12       7.6037     -0.00000
     13       8.2534     -0.00000
     14       8.6229      0.00000
     15       9.0645      0.00000
     16      10.1276      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02174
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4028      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91528
      9       3.4858     -0.02174
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7595      0.00000
     16       9.4050      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02175
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4033      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02174
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4024      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91527
      9       3.4858     -0.02175
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7593      0.00000
     16       9.4065      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0047      1.00000
      2      -5.0991      1.00000
      3      -3.7128      1.00000
      4      -1.8884      1.00000
      5       0.2739      1.00000
      6       0.7547      1.00000
      7       1.7525      1.00000
      8       3.0422      0.91528
      9       3.4858     -0.02175
     10       4.8188     -0.00000
     11       6.0577     -0.00000
     12       6.8138     -0.00000
     13       7.2916     -0.00000
     14       8.1723     -0.00000
     15       8.7594      0.00000
     16       9.4052      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0263      1.00000
      2      -3.0076      1.00000
      3      -2.1200      1.00000
      4      -2.1132      1.00000
      5      -0.9874      1.00000
      6      -0.6003      1.00000
      7       0.9080      1.00000
      8       1.6438      1.00000
      9       3.5621     -0.00771
     10       3.6966     -0.00049
     11       5.7773     -0.00000
     12       6.2162     -0.00000
     13       6.8336     -0.00000
     14       7.6755     -0.00000
     15       8.7617      0.00000
     16       8.9003      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0263      1.00000
      2      -3.0076      1.00000
      3      -2.1200      1.00000
      4      -2.1132      1.00000
      5      -0.9874      1.00000
      6      -0.6003      1.00000
      7       0.9080      1.00000
      8       1.6438      1.00000
      9       3.5621     -0.00771
     10       3.6966     -0.00049
     11       5.7773     -0.00000
     12       6.2162     -0.00000
     13       6.8336     -0.00000
     14       7.6755     -0.00000
     15       8.7617      0.00000
     16       8.8992      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0263      1.00000
      2      -3.0076      1.00000
      3      -2.1200      1.00000
      4      -2.1132      1.00000
      5      -0.9874      1.00000
      6      -0.6003      1.00000
      7       0.9080      1.00000
      8       1.6438      1.00000
      9       3.5621     -0.00771
     10       3.6966     -0.00049
     11       5.7773     -0.00000
     12       6.2162     -0.00000
     13       6.8336     -0.00000
     14       7.6755     -0.00000
     15       8.7622      0.00000
     16       8.9014      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3785      1.00000
      2      -5.4731      1.00000
      3      -4.0853      1.00000
      4      -2.2502      1.00000
      5       0.0968      1.00000
      6       2.5353      1.00005
      7       3.4958     -0.01946
      8       3.7963     -0.00003
      9       4.5659     -0.00000
     10       4.6210     -0.00000
     11       5.5950     -0.00000
     12       5.9300     -0.00000
     13       6.3715     -0.00000
     14       7.3361     -0.00000
     15       7.9947     -0.00000
     16       8.7138      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3785      1.00000
      2      -5.4731      1.00000
      3      -4.0853      1.00000
      4      -2.2502      1.00000
      5       0.0968      1.00000
      6       2.5353      1.00005
      7       3.4958     -0.01946
      8       3.7963     -0.00003
      9       4.5659     -0.00000
     10       4.6210     -0.00000
     11       5.5950     -0.00000
     12       5.9300     -0.00000
     13       6.3715     -0.00000
     14       7.3361     -0.00000
     15       7.9947     -0.00000
     16       8.7152      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3785      1.00000
      2      -5.4731      1.00000
      3      -4.0853      1.00000
      4      -2.2502      1.00000
      5       0.0968      1.00000
      6       2.5353      1.00005
      7       3.4958     -0.01946
      8       3.7963     -0.00003
      9       4.5659     -0.00000
     10       4.6210     -0.00000
     11       5.5950     -0.00000
     12       5.9300     -0.00000
     13       6.3715     -0.00000
     14       7.3361     -0.00000
     15       7.9947     -0.00000
     16       8.7136      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2786     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2548     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2551     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2552     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2557     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7647      1.00000
      2      -2.8533      1.00000
      3      -1.4933      1.00000
      4      -0.4340      1.00000
      5       0.1372      1.00000
      6       0.5444      1.00000
      7       1.8674      1.00000
      8       2.5824      1.00017
      9       2.9992      0.99088
     10       3.5350     -0.01185
     11       4.1892     -0.00000
     12       5.3258     -0.00000
     13       5.5908     -0.00000
     14       6.3769     -0.00000
     15       7.0785     -0.00000
     16       8.2548     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8247      1.00000
      2      -0.8130      1.00000
      3      -0.7637      1.00000
      4       0.0568      1.00000
      5       0.0994      1.00000
      6       0.1219      1.00000
      7       1.1139      1.00000
      8       1.1497      1.00000
      9       1.8203      1.00000
     10       2.6889      1.00214
     11       4.0955     -0.00000
     12       4.0980     -0.00000
     13       5.9236     -0.00000
     14       5.9580     -0.00000
     15       5.9817     -0.00000
     16       8.0153     -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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.245 -62.085  -0.000  -0.119   0.000   0.000  -0.016  -0.000
-62.085  33.159   0.000   0.055  -0.000  -0.000   0.010   0.000
 -0.000   0.000   2.081  -0.000  -0.000  -0.323  -0.000   0.000
 -0.119   0.055  -0.000   1.691   0.000   0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.081   0.000  -0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.016   0.010  -0.000  -0.259  -0.000  -0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.323  -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    123.9641: real time    124.9214
    FORNL :  cpu time      0.4241: real time      0.4298
    FORCOR:  cpu time      1.9660: real time      1.9782
    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
 -----------------------------------------------------------------------------------------------
   0.402E-06 -.195E-05 0.180E+03   0.456E-13 0.267E-13 -.179E+03   -.502E-06 0.161E-05 -.116E+01
   0.393E-05 0.717E-05 0.903E+02   -.994E-16 0.742E-14 -.902E+02   -.376E-05 -.684E-05 -.303E-01
   0.308E-05 0.546E-05 -.126E+01   -.135E-12 -.788E-13 0.113E+01   -.126E-05 -.677E-05 0.159E+00
   -.545E-05 0.968E-05 -.909E+02   0.117E-12 0.670E-13 0.908E+02   0.735E-05 -.116E-04 0.624E-01
   0.319E-05 0.468E-05 -.178E+03   -.366E-13 -.192E-13 0.178E+03   -.474E-05 -.460E-05 0.944E+00
 -----------------------------------------------------------------------------------------------
   0.709E-05 0.276E-04 0.167E-01   -.971E-14 0.313E-14 0.568E-13   -.291E-05 -.282E-04 -.251E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.075319
      0.00000      0.00000      2.35891        -0.000001      0.000001      0.016160
      1.42873      0.82488      4.68914         0.000002     -0.000001      0.026955
      2.85746      1.64976      7.04937         0.000002     -0.000001      0.018964
      0.00000      0.00000      9.44887        -0.000001      0.000001      0.013241
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000001     -0.009282


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80896170 eV

  energy  without entropy=      -13.81723024  energy(sigma->0) =      -13.81171788
 
 d Force = 0.3368899E-03[ 0.321E-03, 0.353E-03]  d Energy = 0.3332020E-03 0.369E-05
 d Force = 0.1377488E+01[ 0.138E+01, 0.138E+01]  d Ewald  = 0.1377488E+01-0.873E-08


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


    POTLOK:  cpu time      1.9632: real time      1.9757


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.735E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  16.4795
 eigenvalue spectrum of G is 16.4795


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


    WAVPRE:  cpu time      0.0061: real time      0.0521
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0508
    POTLOK:  cpu time      1.9641: real time      1.9767
    EDDIAG:  cpu time    178.8734: real time    180.5041
    CHARGE:  cpu time      0.1722: real time      0.1738
 writing wavefunctions
     LOOP+:  cpu time   2481.4676: real time   2505.0364


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


    POTLOK:  cpu time      0.7333: real time      0.7399
    SETDIJ:  cpu time      1.2308: real time      1.2369
    TRIAL :  cpu time    178.6902: real time    180.3567
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    180.8336: real time    182.5150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1430383E-02  (-0.1214339E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0015601 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.51720111
  -exchange      EXHF   =        33.16124054
  -V(xc)+E(xc)   XCENC  =       -83.58649431
  PAW double counting   =    101088.90049350  -100987.93836470
  entropy T*S    EENTRO =         0.00820861
  eigenvalues    EBANDS =       -34.41631782
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80752424 eV

  energy without entropy =      -13.81573285  energy(sigma->0) =      -13.81026045
  exchange ACFDT corr.  =         0.00076777  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7302
    SETDIJ:  cpu time      1.2269: real time      1.2325
    TRIAL :  cpu time    179.4435: real time    181.1053
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    181.5698: real time    183.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4897145E-03  (-0.1320462E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0015585 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.10765033
  -exchange      EXHF   =        33.15926295
  -V(xc)+E(xc)   XCENC  =       -83.58720599
  PAW double counting   =    101080.64074539  -100979.67855052
  entropy T*S    EENTRO =         0.00820427
  eigenvalues    EBANDS =       -34.82367278
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80801396 eV

  energy without entropy =      -13.81621823  energy(sigma->0) =      -13.81074871
  exchange ACFDT corr.  =         0.00073746  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7298
    SETDIJ:  cpu time      1.2300: real time      1.2358
    TRIAL :  cpu time    179.0932: real time    180.7500
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.2222: real time    182.8928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6015784E-03  (-0.6729516E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0015601 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -679.89614133
  -exchange      EXHF   =        33.15760144
  -V(xc)+E(xc)   XCENC  =       -83.58778307
  PAW double counting   =    101075.81441832  -100974.85220147
  entropy T*S    EENTRO =         0.00824477
  eigenvalues    EBANDS =       -35.03356241
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80861554 eV

  energy without entropy =      -13.81686031  energy(sigma->0) =      -13.81136379
  exchange ACFDT corr.  =         0.00073268  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7305
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time    179.2461: real time    180.9090
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.3779: real time    183.0542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4150080E-03  (-0.2082238E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0015639 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -679.97939389
  -exchange      EXHF   =        33.15726487
  -V(xc)+E(xc)   XCENC  =       -83.58792155
  PAW double counting   =    101080.41553852  -100979.45339266
  entropy T*S    EENTRO =         0.00827921
  eigenvalues    EBANDS =       -34.95021932
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80903054 eV

  energy without entropy =      -13.81730976  energy(sigma->0) =      -13.81179028
  exchange ACFDT corr.  =         0.00075408  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time    179.9093: real time    181.5565
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    182.0354: real time    183.6962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1497671E-03  (-0.1258722E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0015656 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.09191679
  -exchange      EXHF   =        33.15748624
  -V(xc)+E(xc)   XCENC  =       -83.58785966
  PAW double counting   =    101086.23201601  -100985.26991993
  entropy T*S    EENTRO =         0.00828093
  eigenvalues    EBANDS =       -34.83811411
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80918031 eV

  energy without entropy =      -13.81746125  energy(sigma->0) =      -13.81194062
  exchange ACFDT corr.  =         0.00077204  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2303: real time      1.2360
    TRIAL :  cpu time    178.8640: real time    180.5154
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    180.9936: real time    182.6588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6284307E-04  (-0.9696054E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0015649 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.09157158
  -exchange      EXHF   =        33.15765206
  -V(xc)+E(xc)   XCENC  =       -83.58780665
  PAW double counting   =    101092.54655803  -100991.58450562
  entropy T*S    EENTRO =         0.00826818
  eigenvalues    EBANDS =       -34.83869904
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80924315 eV

  energy without entropy =      -13.81751134  energy(sigma->0) =      -13.81199922
  exchange ACFDT corr.  =         0.00077311  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2309: real time      1.2366
    TRIAL :  cpu time    178.7281: real time    180.3841
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1735: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    180.8585: real time    182.5284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4239094E-04  (-0.4143569E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0015626 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.04801224
  -exchange      EXHF   =        33.15775336
  -V(xc)+E(xc)   XCENC  =       -83.58777790
  PAW double counting   =    101100.59520558  -100999.63319289
  entropy T*S    EENTRO =         0.00826740
  eigenvalues    EBANDS =       -34.88237837
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80928555 eV

  energy without entropy =      -13.81755295  energy(sigma->0) =      -13.81204135
  exchange ACFDT corr.  =         0.00076742  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2326: real time      1.2380
    TRIAL :  cpu time    179.4003: real time    181.0598
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.5311: real time    183.2040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2622810E-04  (-0.1814901E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0015593 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.04472295
  -exchange      EXHF   =        33.15784778
  -V(xc)+E(xc)   XCENC  =       -83.58774363
  PAW double counting   =    101109.87013246  -101008.90810167
  entropy T*S    EENTRO =         0.00827479
  eigenvalues    EBANDS =       -34.88583987
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80931177 eV

  energy without entropy =      -13.81758656  energy(sigma->0) =      -13.81207004
  exchange ACFDT corr.  =         0.00076687  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2329: real time      1.2386
    TRIAL :  cpu time    178.7192: real time    180.3737
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1731: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    180.8518: real time    182.5200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475221E-04  (-0.1314692E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0015556 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.07306783
  -exchange      EXHF   =        33.15793356
  -V(xc)+E(xc)   XCENC  =       -83.58771456
  PAW double counting   =    101119.93222988  -101018.97022577
  entropy T*S    EENTRO =         0.00827937
  eigenvalues    EBANDS =       -34.85760531
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80932653 eV

  energy without entropy =      -13.81760589  energy(sigma->0) =      -13.81208632
  exchange ACFDT corr.  =         0.00077045  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7302
    SETDIJ:  cpu time      1.2296: real time      1.2352
    TRIAL :  cpu time    180.1482: real time    181.8184
    CORREC:  cpu time      0.0025: real time      0.0026
    EDDIAG:  cpu time    178.4066: real time    180.0638
    CHARGE:  cpu time      0.1718: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    360.6832: real time    364.0246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7974610E-05  (-0.9772666E-05)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0015519 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.99946446
  -Hartree energ DENC   =      -680.08547567
  -exchange      EXHF   =        33.15784646
  -V(xc)+E(xc)   XCENC  =       -83.58771824
  PAW double counting   =    101128.83307265  -101027.87105020
  entropy T*S    EENTRO =         0.00827899
  eigenvalues    EBANDS =       -34.84521928
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80933450 eV

  energy without entropy =      -13.81761349  energy(sigma->0) =      -13.81209416
  exchange ACFDT corr.  =         0.00077268  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0751


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8255       2 -69.8322       3 -69.7541       4 -69.8832       5 -69.8599
 
 
 
 E-fermi :   3.1625     XC(G=0):  -5.1356     alpha+bet : -8.9779

 Fermi energy:         3.1624917459

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8293      1.00000
      2      -9.9469      1.00000
      3      -8.5703      1.00000
      4      -6.7644      1.00000
      5      -4.4018      1.00000
      6      -1.5982      1.00000
      7       1.4827      1.00000
      8       4.5436     -0.00000
      9       5.3945     -0.00000
     10       7.9139     -0.00000
     11       7.9372     -0.00000
     12      11.8800      0.00000
     13      12.1393      0.00000
     14      16.1182      0.00000
     15      16.1242      0.00000
     16      16.1361      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.5746      1.00000
      3      -8.1965      1.00000
      4      -6.3869      1.00000
      5      -4.0171      1.00000
      6      -1.2221      1.00000
      7       1.8622      1.00000
      8       4.8679     -0.00000
      9       5.7042     -0.00000
     10       8.2084     -0.00000
     11       8.2302     -0.00000
     12      11.8843      0.00000
     13      12.1704      0.00000
     14      12.2622      0.00000
     15      12.9145      0.00000
     16      13.7706      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.5746      1.00000
      3      -8.1965      1.00000
      4      -6.3869      1.00000
      5      -4.0171      1.00000
      6      -1.2221      1.00000
      7       1.8622      1.00000
      8       4.8679     -0.00000
      9       5.7042     -0.00000
     10       8.2084     -0.00000
     11       8.2302     -0.00000
     12      11.8843      0.00000
     13      12.1704      0.00000
     14      12.2622      0.00000
     15      12.9145      0.00000
     16      13.7957      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.5746      1.00000
      3      -8.1965      1.00000
      4      -6.3869      1.00000
      5      -4.0171      1.00000
      6      -1.2221      1.00000
      7       1.8622      1.00000
      8       4.8679     -0.00000
      9       5.7042     -0.00000
     10       8.2084     -0.00000
     11       8.2302     -0.00000
     12      11.8843      0.00000
     13      12.1704      0.00000
     14      12.2622      0.00000
     15      12.9145      0.00000
     16      13.7465      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4571      1.00000
      3      -7.0747      1.00000
      4      -5.2542      1.00000
      5      -2.8665      1.00000
      6      -0.0990      1.00000
      7       2.9546      1.02878
      8       5.7258     -0.00000
      9       6.5838     -0.00000
     10       7.3413     -0.00000
     11       7.9663     -0.00000
     12       9.0611      0.00000
     13       9.2072      0.00000
     14       9.4083      0.00000
     15      10.7188      0.00000
     16      12.1580      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4571      1.00000
      3      -7.0747      1.00000
      4      -5.2542      1.00000
      5      -2.8665      1.00000
      6      -0.0990      1.00000
      7       2.9546      1.02878
      8       5.7258     -0.00000
      9       6.5838     -0.00000
     10       7.3413     -0.00000
     11       7.9663     -0.00000
     12       9.0611      0.00000
     13       9.2072      0.00000
     14       9.4083      0.00000
     15      10.7188      0.00000
     16      12.1379      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4571      1.00000
      3      -7.0747      1.00000
      4      -5.2542      1.00000
      5      -2.8665      1.00000
      6      -0.0990      1.00000
      7       2.9546      1.02878
      8       5.7258     -0.00000
      9       6.5838     -0.00000
     10       7.3413     -0.00000
     11       7.9663     -0.00000
     12       9.0611      0.00000
     13       9.2072      0.00000
     14       9.4083      0.00000
     15      10.7188      0.00000
     16      12.1373      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4859      1.00000
      2      -6.5907      1.00000
      3      -5.2034      1.00000
      4      -3.3722      1.00000
      5      -0.9902      1.00000
      6       1.5904      1.00000
      7       2.6075      1.00030
      8       3.5682     -0.00734
      9       4.8217     -0.00000
     10       5.0493     -0.00000
     11       6.5164     -0.00000
     12       7.5801     -0.00000
     13       8.1977     -0.00000
     14       8.6555      0.00000
     15      10.4956      0.00000
     16      10.7874      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4859      1.00000
      2      -6.5907      1.00000
      3      -5.2034      1.00000
      4      -3.3722      1.00000
      5      -0.9902      1.00000
      6       1.5903      1.00000
      7       2.6075      1.00030
      8       3.5682     -0.00734
      9       4.8217     -0.00000
     10       5.0493     -0.00000
     11       6.5164     -0.00000
     12       7.5801     -0.00000
     13       8.1977     -0.00000
     14       8.6555      0.00000
     15      10.4954      0.00000
     16      10.7855      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4859      1.00000
      2      -6.5907      1.00000
      3      -5.2034      1.00000
      4      -3.3722      1.00000
      5      -0.9902      1.00000
      6       1.5903      1.00000
      7       2.6075      1.00030
      8       3.5682     -0.00734
      9       4.8217     -0.00000
     10       5.0493     -0.00000
     11       6.5164     -0.00000
     12       7.5801     -0.00000
     13       8.1977     -0.00000
     14       8.6555      0.00000
     15      10.4962      0.00000
     16      10.7937      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9716      1.00000
      3      -2.5996      1.00000
      4      -1.5275      1.00000
      5      -0.9510      1.00000
      6      -0.5411      1.00000
      7       0.8082      1.00000
      8       1.9517      1.00000
      9       2.7941      1.01275
     10       4.3949     -0.00000
     11       5.0401     -0.00000
     12       7.1741     -0.00000
     13       7.4699     -0.00000
     14       9.6186      0.00000
     15      10.0140      0.00000
     16      10.3327      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9716      1.00000
      3      -2.5996      1.00000
      4      -1.5275      1.00000
      5      -0.9510      1.00000
      6      -0.5411      1.00000
      7       0.8082      1.00000
      8       1.9517      1.00000
      9       2.7941      1.01275
     10       4.3949     -0.00000
     11       5.0401     -0.00000
     12       7.1741     -0.00000
     13       7.4699     -0.00000
     14       9.6186      0.00000
     15      10.0141      0.00000
     16      10.3326      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9716      1.00000
      3      -2.5996      1.00000
      4      -1.5275      1.00000
      5      -0.9510      1.00000
      6      -0.5411      1.00000
      7       0.8082      1.00000
      8       1.9517      1.00000
      9       2.7941      1.01275
     10       4.3949     -0.00000
     11       5.0401     -0.00000
     12       7.1741     -0.00000
     13       7.4699     -0.00000
     14       9.6186      0.00000
     15      10.0138      0.00000
     16      10.3338      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8298      1.00000
      3      -7.4488      1.00000
      4      -5.6317      1.00000
      5      -3.2493      1.00000
      6      -0.4714      1.00000
      7       2.6032      1.00028
      8       5.4912     -0.00000
      9       6.3157     -0.00000
     10       8.6717      0.00000
     11       8.7243      0.00000
     12       9.9328      0.00000
     13      10.0080      0.00000
     14      10.4468      0.00000
     15      10.6117      0.00000
     16      11.4424      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8298      1.00000
      3      -7.4488      1.00000
      4      -5.6317      1.00000
      5      -3.2493      1.00000
      6      -0.4714      1.00000
      7       2.6032      1.00028
      8       5.4912     -0.00000
      9       6.3157     -0.00000
     10       8.6717      0.00000
     11       8.7243      0.00000
     12       9.9328      0.00000
     13      10.0080      0.00000
     14      10.4468      0.00000
     15      10.6117      0.00000
     16      11.4424      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8298      1.00000
      3      -7.4488      1.00000
      4      -5.6317      1.00000
      5      -3.2493      1.00000
      6      -0.4714      1.00000
      7       2.6032      1.00028
      8       5.4912     -0.00000
      9       6.3157     -0.00000
     10       8.6717      0.00000
     11       8.7243      0.00000
     12       9.9328      0.00000
     13      10.0080      0.00000
     14      10.4468      0.00000
     15      10.6117      0.00000
     16      11.4700      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16      10.1422      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16       9.9854      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16       9.9706      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16      10.0191      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16       9.9866      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16       9.9846      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.4002      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91488
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.3999      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91488
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.4010      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91488
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.4037      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7569      0.00000
     16       9.4007      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91488
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.4044      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0159      1.00000
      2      -2.9975      1.00000
      3      -2.1135      1.00000
      4      -2.1083      1.00000
      5      -0.9823      1.00000
      6      -0.5963      1.00000
      7       0.9096      1.00000
      8       1.6449      1.00000
      9       3.5602     -0.00834
     10       3.6941     -0.00056
     11       5.7800     -0.00000
     12       6.2164     -0.00000
     13       6.8404     -0.00000
     14       7.6795     -0.00000
     15       8.7571      0.00000
     16       8.9021      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0159      1.00000
      2      -2.9975      1.00000
      3      -2.1135      1.00000
      4      -2.1083      1.00000
      5      -0.9823      1.00000
      6      -0.5963      1.00000
      7       0.9096      1.00000
      8       1.6449      1.00000
      9       3.5602     -0.00834
     10       3.6941     -0.00056
     11       5.7800     -0.00000
     12       6.2164     -0.00000
     13       6.8404     -0.00000
     14       7.6795     -0.00000
     15       8.7571      0.00000
     16       8.9021      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0159      1.00000
      2      -2.9975      1.00000
      3      -2.1135      1.00000
      4      -2.1083      1.00000
      5      -0.9823      1.00000
      6      -0.5963      1.00000
      7       0.9096      1.00000
      8       1.6449      1.00000
      9       3.5602     -0.00834
     10       3.6941     -0.00056
     11       5.7800     -0.00000
     12       6.2164     -0.00000
     13       6.8404     -0.00000
     14       7.6795     -0.00000
     15       8.7571      0.00000
     16       8.9027      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4675      1.00000
      3      -4.0809      1.00000
      4      -2.2487      1.00000
      5       0.0947      1.00000
      6       2.5383      1.00005
      7       3.5047     -0.01853
      8       3.8041     -0.00003
      9       4.5714     -0.00000
     10       4.6256     -0.00000
     11       5.5998     -0.00000
     12       5.9315     -0.00000
     13       6.3691     -0.00000
     14       7.3372     -0.00000
     15       7.9955     -0.00000
     16       8.7086      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4675      1.00000
      3      -4.0809      1.00000
      4      -2.2487      1.00000
      5       0.0947      1.00000
      6       2.5383      1.00005
      7       3.5047     -0.01853
      8       3.8041     -0.00003
      9       4.5714     -0.00000
     10       4.6256     -0.00000
     11       5.5998     -0.00000
     12       5.9315     -0.00000
     13       6.3691     -0.00000
     14       7.3372     -0.00000
     15       7.9955     -0.00000
     16       8.7417      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4675      1.00000
      3      -4.0809      1.00000
      4      -2.2487      1.00000
      5       0.0947      1.00000
      6       2.5383      1.00005
      7       3.5047     -0.01853
      8       3.8041     -0.00003
      9       4.5714     -0.00000
     10       4.6256     -0.00000
     11       5.5998     -0.00000
     12       5.9315     -0.00000
     13       6.3691     -0.00000
     14       7.3372     -0.00000
     15       7.9955     -0.00000
     16       8.7148      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2520     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2553     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2512     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2510     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2513     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2511     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8120      1.00000
      2      -0.8049      1.00000
      3      -0.7532      1.00000
      4       0.0622      1.00000
      5       0.1088      1.00000
      6       0.1247      1.00000
      7       1.1237      1.00000
      8       1.1497      1.00000
      9       1.8238      1.00000
     10       2.6905      1.00210
     11       4.0915     -0.00000
     12       4.1034     -0.00000
     13       5.9207     -0.00000
     14       5.9561     -0.00000
     15       5.9786     -0.00000
     16       8.0229     -0.00000
 Fermi energy:         3.1624917459

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8293      1.00000
      2      -9.9469      1.00000
      3      -8.5703      1.00000
      4      -6.7644      1.00000
      5      -4.4018      1.00000
      6      -1.5982      1.00000
      7       1.4827      1.00000
      8       4.5436     -0.00000
      9       5.3945     -0.00000
     10       7.9139     -0.00000
     11       7.9372     -0.00000
     12      11.8800      0.00000
     13      12.1393      0.00000
     14      16.1181      0.00000
     15      16.1203      0.00000
     16      16.2260      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.5746      1.00000
      3      -8.1965      1.00000
      4      -6.3869      1.00000
      5      -4.0171      1.00000
      6      -1.2221      1.00000
      7       1.8622      1.00000
      8       4.8679     -0.00000
      9       5.7042     -0.00000
     10       8.2084     -0.00000
     11       8.2302     -0.00000
     12      11.8843      0.00000
     13      12.1704      0.00000
     14      12.2622      0.00000
     15      12.9145      0.00000
     16      13.7465      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.5746      1.00000
      3      -8.1965      1.00000
      4      -6.3869      1.00000
      5      -4.0171      1.00000
      6      -1.2221      1.00000
      7       1.8622      1.00000
      8       4.8679     -0.00000
      9       5.7042     -0.00000
     10       8.2084     -0.00000
     11       8.2302     -0.00000
     12      11.8843      0.00000
     13      12.1704      0.00000
     14      12.2622      0.00000
     15      12.9145      0.00000
     16      13.7498      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4583      1.00000
      2      -9.5746      1.00000
      3      -8.1965      1.00000
      4      -6.3869      1.00000
      5      -4.0171      1.00000
      6      -1.2221      1.00000
      7       1.8622      1.00000
      8       4.8679     -0.00000
      9       5.7042     -0.00000
     10       8.2084     -0.00000
     11       8.2302     -0.00000
     12      11.8843      0.00000
     13      12.1704      0.00000
     14      12.2622      0.00000
     15      12.9145      0.00000
     16      13.7498      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4571      1.00000
      3      -7.0747      1.00000
      4      -5.2542      1.00000
      5      -2.8665      1.00000
      6      -0.0990      1.00000
      7       2.9546      1.02878
      8       5.7258     -0.00000
      9       6.5838     -0.00000
     10       7.3413     -0.00000
     11       7.9663     -0.00000
     12       9.0611      0.00000
     13       9.2072      0.00000
     14       9.4083      0.00000
     15      10.7188      0.00000
     16      12.1383      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4571      1.00000
      3      -7.0747      1.00000
      4      -5.2542      1.00000
      5      -2.8665      1.00000
      6      -0.0990      1.00000
      7       2.9546      1.02878
      8       5.7258     -0.00000
      9       6.5838     -0.00000
     10       7.3413     -0.00000
     11       7.9663     -0.00000
     12       9.0611      0.00000
     13       9.2072      0.00000
     14       9.4083      0.00000
     15      10.7188      0.00000
     16      12.1378      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3449      1.00000
      2      -8.4571      1.00000
      3      -7.0747      1.00000
      4      -5.2542      1.00000
      5      -2.8665      1.00000
      6      -0.0990      1.00000
      7       2.9546      1.02878
      8       5.7258     -0.00000
      9       6.5838     -0.00000
     10       7.3413     -0.00000
     11       7.9663     -0.00000
     12       9.0611      0.00000
     13       9.2072      0.00000
     14       9.4083      0.00000
     15      10.7188      0.00000
     16      12.1527      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4859      1.00000
      2      -6.5907      1.00000
      3      -5.2034      1.00000
      4      -3.3722      1.00000
      5      -0.9902      1.00000
      6       1.5903      1.00000
      7       2.6075      1.00030
      8       3.5682     -0.00734
      9       4.8217     -0.00000
     10       5.0493     -0.00000
     11       6.5164     -0.00000
     12       7.5801     -0.00000
     13       8.1977     -0.00000
     14       8.6555      0.00000
     15      10.4964      0.00000
     16      10.7922      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4859      1.00000
      2      -6.5907      1.00000
      3      -5.2034      1.00000
      4      -3.3722      1.00000
      5      -0.9902      1.00000
      6       1.5903      1.00000
      7       2.6075      1.00030
      8       3.5682     -0.00734
      9       4.8217     -0.00000
     10       5.0493     -0.00000
     11       6.5164     -0.00000
     12       7.5801     -0.00000
     13       8.1977     -0.00000
     14       8.6555      0.00000
     15      10.4957      0.00000
     16      10.7880      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4859      1.00000
      2      -6.5907      1.00000
      3      -5.2034      1.00000
      4      -3.3722      1.00000
      5      -0.9902      1.00000
      6       1.5903      1.00000
      7       2.6075      1.00030
      8       3.5682     -0.00734
      9       4.8217     -0.00000
     10       5.0493     -0.00000
     11       6.5164     -0.00000
     12       7.5801     -0.00000
     13       8.1977     -0.00000
     14       8.6555      0.00000
     15      10.4957      0.00000
     16      10.7896      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9716      1.00000
      3      -2.5996      1.00000
      4      -1.5275      1.00000
      5      -0.9510      1.00000
      6      -0.5411      1.00000
      7       0.8082      1.00000
      8       1.9517      1.00000
      9       2.7941      1.01275
     10       4.3949     -0.00000
     11       5.0401     -0.00000
     12       7.1741     -0.00000
     13       7.4699     -0.00000
     14       9.6186      0.00000
     15      10.0149      0.00000
     16      10.3337      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9716      1.00000
      3      -2.5996      1.00000
      4      -1.5275      1.00000
      5      -0.9510      1.00000
      6      -0.5411      1.00000
      7       0.8082      1.00000
      8       1.9517      1.00000
      9       2.7941      1.01275
     10       4.3949     -0.00000
     11       5.0401     -0.00000
     12       7.1741     -0.00000
     13       7.4699     -0.00000
     14       9.6186      0.00000
     15      10.0142      0.00000
     16      10.3325      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9716      1.00000
      3      -2.5996      1.00000
      4      -1.5275      1.00000
      5      -0.9510      1.00000
      6      -0.5411      1.00000
      7       0.8082      1.00000
      8       1.9517      1.00000
      9       2.7941      1.01275
     10       4.3949     -0.00000
     11       5.0401     -0.00000
     12       7.1741     -0.00000
     13       7.4699     -0.00000
     14       9.6186      0.00000
     15      10.0144      0.00000
     16      10.3328      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8298      1.00000
      3      -7.4488      1.00000
      4      -5.6317      1.00000
      5      -3.2493      1.00000
      6      -0.4714      1.00000
      7       2.6032      1.00028
      8       5.4912     -0.00000
      9       6.3157     -0.00000
     10       8.6717      0.00000
     11       8.7243      0.00000
     12       9.9328      0.00000
     13      10.0080      0.00000
     14      10.4468      0.00000
     15      10.6117      0.00000
     16      11.4450      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8298      1.00000
      3      -7.4488      1.00000
      4      -5.6317      1.00000
      5      -3.2493      1.00000
      6      -0.4714      1.00000
      7       2.6032      1.00028
      8       5.4912     -0.00000
      9       6.3157     -0.00000
     10       8.6717      0.00000
     11       8.7243      0.00000
     12       9.9328      0.00000
     13      10.0080      0.00000
     14      10.4468      0.00000
     15      10.6117      0.00000
     16      11.4435      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7161      1.00000
      2      -8.8298      1.00000
      3      -7.4488      1.00000
      4      -5.6317      1.00000
      5      -3.2493      1.00000
      6      -0.4715      1.00000
      7       2.6032      1.00028
      8       5.4912     -0.00000
      9       6.3157     -0.00000
     10       8.6717      0.00000
     11       8.7243      0.00000
     12       9.9328      0.00000
     13      10.0080      0.00000
     14      10.4468      0.00000
     15      10.6117      0.00000
     16      11.4424      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16      10.1425      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16      10.0296      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16      10.0643      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16       9.9934      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16      10.1372      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2302      1.00000
      2      -7.3378      1.00000
      3      -5.9520      1.00000
      4      -4.1226      1.00000
      5      -1.7292      1.00000
      6       0.9961      1.00000
      7       3.8675     -0.00000
      8       5.1425     -0.00000
      9       6.0262     -0.00000
     10       6.8369     -0.00000
     11       7.2216     -0.00000
     12       7.6009     -0.00000
     13       8.2608     -0.00000
     14       8.6257      0.00000
     15       9.0680      0.00000
     16      10.1224      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.3990      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7569      0.00000
     16       9.4029      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.3991      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.3991      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.4021      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9947      1.00000
      2      -5.0935      1.00000
      3      -3.7083      1.00000
      4      -1.8867      1.00000
      5       0.2757      1.00000
      6       0.7619      1.00000
      7       1.7567      1.00000
      8       3.0451      0.91489
      9       3.4874     -0.02210
     10       4.8205     -0.00000
     11       6.0561     -0.00000
     12       6.8148     -0.00000
     13       7.2955     -0.00000
     14       8.1753     -0.00000
     15       8.7568      0.00000
     16       9.4010      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0159      1.00000
      2      -2.9975      1.00000
      3      -2.1135      1.00000
      4      -2.1083      1.00000
      5      -0.9823      1.00000
      6      -0.5963      1.00000
      7       0.9096      1.00000
      8       1.6449      1.00000
      9       3.5602     -0.00834
     10       3.6941     -0.00056
     11       5.7800     -0.00000
     12       6.2164     -0.00000
     13       6.8404     -0.00000
     14       7.6794     -0.00000
     15       8.7571      0.00000
     16       8.9029      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0159      1.00000
      2      -2.9975      1.00000
      3      -2.1135      1.00000
      4      -2.1083      1.00000
      5      -0.9823      1.00000
      6      -0.5963      1.00000
      7       0.9096      1.00000
      8       1.6449      1.00000
      9       3.5602     -0.00834
     10       3.6941     -0.00056
     11       5.7800     -0.00000
     12       6.2164     -0.00000
     13       6.8404     -0.00000
     14       7.6794     -0.00000
     15       8.7571      0.00000
     16       8.9021      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0159      1.00000
      2      -2.9975      1.00000
      3      -2.1135      1.00000
      4      -2.1083      1.00000
      5      -0.9823      1.00000
      6      -0.5963      1.00000
      7       0.9096      1.00000
      8       1.6449      1.00000
      9       3.5602     -0.00834
     10       3.6941     -0.00056
     11       5.7800     -0.00000
     12       6.2164     -0.00000
     13       6.8404     -0.00000
     14       7.6795     -0.00000
     15       8.7574      0.00000
     16       8.9036      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4675      1.00000
      3      -4.0809      1.00000
      4      -2.2487      1.00000
      5       0.0947      1.00000
      6       2.5383      1.00005
      7       3.5047     -0.01853
      8       3.8041     -0.00003
      9       4.5714     -0.00000
     10       4.6256     -0.00000
     11       5.5998     -0.00000
     12       5.9315     -0.00000
     13       6.3691     -0.00000
     14       7.3372     -0.00000
     15       7.9955     -0.00000
     16       8.7088      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4675      1.00000
      3      -4.0809      1.00000
      4      -2.2487      1.00000
      5       0.0947      1.00000
      6       2.5383      1.00005
      7       3.5047     -0.01853
      8       3.8041     -0.00003
      9       4.5714     -0.00000
     10       4.6256     -0.00000
     11       5.5998     -0.00000
     12       5.9315     -0.00000
     13       6.3691     -0.00000
     14       7.3372     -0.00000
     15       7.9955     -0.00000
     16       8.7099      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4675      1.00000
      3      -4.0809      1.00000
      4      -2.2487      1.00000
      5       0.0947      1.00000
      6       2.5383      1.00005
      7       3.5047     -0.01853
      8       3.8041     -0.00003
      9       4.5714     -0.00000
     10       4.6256     -0.00000
     11       5.5998     -0.00000
     12       5.9315     -0.00000
     13       6.3691     -0.00000
     14       7.3372     -0.00000
     15       7.9955     -0.00000
     16       8.7088      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2683     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2511     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2512     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2513     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2517     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7545      1.00000
      2      -2.8476      1.00000
      3      -1.4887      1.00000
      4      -0.4236      1.00000
      5       0.1404      1.00000
      6       0.5489      1.00000
      7       1.8707      1.00000
      8       2.5882      1.00018
      9       3.0037      0.98971
     10       3.5382     -0.01169
     11       4.1911     -0.00000
     12       5.3281     -0.00000
     13       5.5916     -0.00000
     14       6.3749     -0.00000
     15       7.0795     -0.00000
     16       8.2511     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8120      1.00000
      2      -0.8049      1.00000
      3      -0.7532      1.00000
      4       0.0622      1.00000
      5       0.1088      1.00000
      6       0.1247      1.00000
      7       1.1237      1.00000
      8       1.1497      1.00000
      9       1.8238      1.00000
     10       2.6905      1.00210
     11       4.0915     -0.00000
     12       4.1034     -0.00000
     13       5.9207     -0.00000
     14       5.9561     -0.00000
     15       5.9786     -0.00000
     16       8.0155     -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  15.758   0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000  -0.000  15.758
 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  15.758   0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.261 -62.092  -0.000  -0.127   0.000   0.000  -0.015  -0.000
-62.092  33.163   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.080   0.000  -0.000  -0.323  -0.000   0.000
 -0.127   0.059   0.000   1.687  -0.000   0.000  -0.259   0.000
  0.000  -0.000  -0.000  -0.000   2.080   0.000   0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050   0.000  -0.000
 -0.015   0.009  -0.000  -0.259   0.000   0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.323  -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    123.7579: real time    124.6933
    FORNL :  cpu time      0.4238: real time      0.4299
    FORCOR:  cpu time      1.9484: real time      1.9605
    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
 -----------------------------------------------------------------------------------------------
   0.553E-05 -.192E-05 0.180E+03   0.375E-13 0.238E-13 -.179E+03   -.609E-05 0.556E-06 -.114E+01
   0.530E-05 0.744E-05 0.902E+02   0.534E-14 0.394E-14 -.902E+02   -.637E-05 -.641E-05 -.278E-01
   0.732E-05 0.387E-05 -.118E+01   -.138E-12 -.789E-13 0.107E+01   -.878E-05 -.536E-05 0.150E+00
   -.278E-05 0.144E-04 -.908E+02   0.127E-12 0.756E-13 0.907E+02   0.188E-05 -.150E-04 0.571E-01
   0.224E-05 -.188E-05 -.178E+03   -.417E-13 -.213E-13 0.177E+03   -.233E-05 0.146E-05 0.941E+00
 -----------------------------------------------------------------------------------------------
   0.185E-04 0.229E-04 0.307E-01   -.971E-14 0.313E-14 -.568E-13   -.217E-04 -.248E-04 -.222E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.070504
      0.00000      0.00000      2.36184         0.000000      0.000002      0.020007
      1.42873      0.82488      4.69452        -0.000000     -0.000001      0.030026
      2.85746      1.64976      7.05567        -0.000000      0.000000      0.016328
      0.00000      0.00000      9.45538         0.000000     -0.000000      0.004143
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000003      0.007564


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80933450 eV

  energy  without entropy=      -13.81761349  energy(sigma->0) =      -13.81209416
 
 d Force = 0.3738802E-03[ 0.350E-03, 0.398E-03]  d Energy = 0.3728030E-03 0.108E-05
 d Force = 0.1467226E+01[ 0.147E+01, 0.147E+01]  d Ewald  = 0.1467226E+01-0.183E-07


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


    POTLOK:  cpu time      1.9680: real time      1.9802


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.765E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.7266
 eigenvalue spectrum of G is  8.7266


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


    WAVPRE:  cpu time      0.0061: real time      0.0550
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0510: real time      0.0513
    POTLOK:  cpu time      1.9666: real time      1.9795
    EDDIAG:  cpu time    178.9849: real time    180.6165
    CHARGE:  cpu time      0.1723: real time      0.1740
 writing wavefunctions
     LOOP+:  cpu time   2301.7631: real time   2323.2366


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


    POTLOK:  cpu time      0.7236: real time      0.7299
    SETDIJ:  cpu time      1.2408: real time      1.2466
    TRIAL :  cpu time    179.9577: real time    181.6109
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    182.1031: real time    183.7708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1287419E-02  (-0.2330833E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0015422 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -680.71291662
  -exchange      EXHF   =        33.16081096
  -V(xc)+E(xc)   XCENC  =       -83.58679714
  PAW double counting   =    101134.23517413  -101033.27351373
  entropy T*S    EENTRO =         0.00834653
  eigenvalues    EBANDS =       -35.25481939
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80803911 eV

  energy without entropy =      -13.81638564  energy(sigma->0) =      -13.81082129
  exchange ACFDT corr.  =         0.00077290  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2416: real time      1.2472
    TRIAL :  cpu time    179.2863: real time    180.9352
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.4268: real time    183.0894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2758674E-03  (-0.3288526E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0015379 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.04425948
  -exchange      EXHF   =        33.16216548
  -V(xc)+E(xc)   XCENC  =       -83.58629452
  PAW double counting   =    101141.02644266  -101040.06478370
  entropy T*S    EENTRO =         0.00834815
  eigenvalues    EBANDS =       -34.92512003
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80776324 eV

  energy without entropy =      -13.81611138  energy(sigma->0) =      -13.81054595
  exchange ACFDT corr.  =         0.00080329  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7300
    SETDIJ:  cpu time      1.2388: real time      1.2447
    TRIAL :  cpu time    179.9824: real time    181.6457
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1718: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    182.1195: real time    183.7969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6794997E-03  (-0.1164149E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0015301 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.20995859
  -exchange      EXHF   =        33.16338516
  -V(xc)+E(xc)   XCENC  =       -83.58588856
  PAW double counting   =    101148.52026361  -101047.55860617
  entropy T*S    EENTRO =         0.00831837
  eigenvalues    EBANDS =       -34.76172616
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80844274 eV

  energy without entropy =      -13.81676111  energy(sigma->0) =      -13.81121553
  exchange ACFDT corr.  =         0.00080611  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2376: real time      1.2435
    TRIAL :  cpu time    180.2028: real time    181.8779
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    182.3394: real time    184.0285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5163434E-03  (-0.6899674E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0015237 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.13144066
  -exchange      EXHF   =        33.16349941
  -V(xc)+E(xc)   XCENC  =       -83.58582998
  PAW double counting   =    101150.54276804  -101049.58108660
  entropy T*S    EENTRO =         0.00828821
  eigenvalues    EBANDS =       -34.84092748
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80895908 eV

  energy without entropy =      -13.81724729  energy(sigma->0) =      -13.81172182
  exchange ACFDT corr.  =         0.00078948  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7300
    SETDIJ:  cpu time      1.2375: real time      1.2432
    TRIAL :  cpu time    178.7594: real time    180.4195
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    180.8953: real time    182.5694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4595258E-04  (-0.2152178E-03)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0015195 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.03998427
  -exchange      EXHF   =        33.16338991
  -V(xc)+E(xc)   XCENC  =       -83.58586561
  PAW double counting   =    101152.75501168  -101051.79329680
  entropy T*S    EENTRO =         0.00828377
  eigenvalues    EBANDS =       -34.93228796
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80900504 eV

  energy without entropy =      -13.81728881  energy(sigma->0) =      -13.81176629
  exchange ACFDT corr.  =         0.00077359  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7300
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time    179.5078: real time    181.1699
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1735: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time    181.6449: real time    183.3208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1861350E-05  (-0.2565274E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0015161 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.05030270
  -exchange      EXHF   =        33.16342740
  -V(xc)+E(xc)   XCENC  =       -83.58586101
  PAW double counting   =    101156.79311170  -101055.83137899
  entropy T*S    EENTRO =         0.00829694
  eigenvalues    EBANDS =       -34.92202689
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80900690 eV

  energy without entropy =      -13.81730384  energy(sigma->0) =      -13.81177254
  exchange ACFDT corr.  =         0.00077167  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7292
    SETDIJ:  cpu time      1.2373: real time      1.2433
    TRIAL :  cpu time    179.4408: real time    181.0847
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    181.5766: real time    183.2345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6204066E-04  (-0.8103078E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0015134 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.09468615
  -exchange      EXHF   =        33.16341112
  -V(xc)+E(xc)   XCENC  =       -83.58585999
  PAW double counting   =    101160.14934062  -101059.18757761
  entropy T*S    EENTRO =         0.00829745
  eigenvalues    EBANDS =       -34.87773368
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80906894 eV

  energy without entropy =      -13.81736639  energy(sigma->0) =      -13.81183475
  exchange ACFDT corr.  =         0.00077704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2340: real time      1.2397
    TRIAL :  cpu time    179.2614: real time    180.9168
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.3941: real time    183.0633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3808895E-04  (-0.8053965E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015108 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.10003196
  -exchange      EXHF   =        33.16335814
  -V(xc)+E(xc)   XCENC  =       -83.58588125
  PAW double counting   =    101162.64670193  -101061.68496868
  entropy T*S    EENTRO =         0.00829112
  eigenvalues    EBANDS =       -34.87232247
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80910703 eV

  energy without entropy =      -13.81739815  energy(sigma->0) =      -13.81187073
  exchange ACFDT corr.  =         0.00077749  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7291
    SETDIJ:  cpu time      1.2369: real time      1.2427
    TRIAL :  cpu time    179.6290: real time    181.2930
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.7640: real time    183.4418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5953218E-05  (-0.1966935E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015084 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.07210721
  -exchange      EXHF   =        33.16324502
  -V(xc)+E(xc)   XCENC  =       -83.58592114
  PAW double counting   =    101163.81042056  -101062.84866810
  entropy T*S    EENTRO =         0.00828768
  eigenvalues    EBANDS =       -34.90011306
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80911298 eV

  energy without entropy =      -13.81740066  energy(sigma->0) =      -13.81187554
  exchange ACFDT corr.  =         0.00077435  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7296
    SETDIJ:  cpu time      1.2332: real time      1.2387
    TRIAL :  cpu time    179.1784: real time    180.8298
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.3100: real time    182.9749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2728630E-05  (-0.2063243E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0015064 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.05589200
  -exchange      EXHF   =        33.16319001
  -V(xc)+E(xc)   XCENC  =       -83.58593846
  PAW double counting   =    101165.13094480  -101064.16917538
  entropy T*S    EENTRO =         0.00828772
  eigenvalues    EBANDS =       -34.91627217
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80911571 eV

  energy without entropy =      -13.81740343  energy(sigma->0) =      -13.81187828
  exchange ACFDT corr.  =         0.00077247  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2328: real time      1.2384
    TRIAL :  cpu time    179.5853: real time    181.2489
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.1890: real time    179.8670
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    359.9060: real time    363.2614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6759001E-05  (-0.6988480E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0015046 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.03435557
  -Hartree energ DENC   =      -681.06487017
  -exchange      EXHF   =        33.16329485
  -V(xc)+E(xc)   XCENC  =       -83.58592164
  PAW double counting   =    101167.31261733  -101066.35084956
  entropy T*S    EENTRO =         0.00828983
  eigenvalues    EBANDS =       -34.90736936
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80912247 eV

  energy without entropy =      -13.81741230  energy(sigma->0) =      -13.81188574
  exchange ACFDT corr.  =         0.00077280  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9350


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8223       2 -69.8343       3 -69.7593       4 -69.8886       5 -69.8628
 
 
 
 E-fermi :   3.1604     XC(G=0):  -5.1349     alpha+bet : -8.9779

 Fermi energy:         3.1604295115

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -9.9524      1.00000
      3      -8.5742      1.00000
      4      -6.7667      1.00000
      5      -4.4007      1.00000
      6      -1.5992      1.00000
      7       1.4855      1.00000
      8       4.5473     -0.00000
      9       5.3986     -0.00000
     10       7.9163     -0.00000
     11       7.9402     -0.00000
     12      11.8811      0.00000
     13      12.1419      0.00000
     14      16.1095      0.00000
     15      16.1149      0.00000
     16      16.1252      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4667      1.00000
      2      -9.5802      1.00000
      3      -8.2005      1.00000
      4      -6.3892      1.00000
      5      -4.0160      1.00000
      6      -1.2231      1.00000
      7       1.8649      1.00000
      8       4.8716     -0.00000
      9       5.7084     -0.00000
     10       8.2108     -0.00000
     11       8.2331     -0.00000
     12      11.8788      0.00000
     13      12.1681      0.00000
     14      12.2633      0.00000
     15      12.9119      0.00000
     16      13.7637      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4667      1.00000
      2      -9.5802      1.00000
      3      -8.2005      1.00000
      4      -6.3892      1.00000
      5      -4.0160      1.00000
      6      -1.2231      1.00000
      7       1.8649      1.00000
      8       4.8716     -0.00000
      9       5.7084     -0.00000
     10       8.2108     -0.00000
     11       8.2331     -0.00000
     12      11.8788      0.00000
     13      12.1681      0.00000
     14      12.2633      0.00000
     15      12.9119      0.00000
     16      13.7873      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4667      1.00000
      2      -9.5802      1.00000
      3      -8.2005      1.00000
      4      -6.3892      1.00000
      5      -4.0160      1.00000
      6      -1.2231      1.00000
      7       1.8649      1.00000
      8       4.8716     -0.00000
      9       5.7084     -0.00000
     10       8.2108     -0.00000
     11       8.2331     -0.00000
     12      11.8788      0.00000
     13      12.1681      0.00000
     14      12.2633      0.00000
     15      12.9118      0.00000
     16      13.7426      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3533      1.00000
      2      -8.4627      1.00000
      3      -7.0787      1.00000
      4      -5.2566      1.00000
      5      -2.8655      1.00000
      6      -0.1000      1.00000
      7       2.9571      1.02670
      8       5.7282     -0.00000
      9       6.5872     -0.00000
     10       7.3357     -0.00000
     11       7.9612     -0.00000
     12       9.0616      0.00000
     13       9.2057      0.00000
     14       9.4098      0.00000
     15      10.7163      0.00000
     16      12.1442      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3533      1.00000
      2      -8.4627      1.00000
      3      -7.0787      1.00000
      4      -5.2566      1.00000
      5      -2.8655      1.00000
      6      -0.1000      1.00000
      7       2.9571      1.02670
      8       5.7282     -0.00000
      9       6.5872     -0.00000
     10       7.3357     -0.00000
     11       7.9612     -0.00000
     12       9.0616      0.00000
     13       9.2057      0.00000
     14       9.4098      0.00000
     15      10.7163      0.00000
     16      12.1294      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3533      1.00000
      2      -8.4627      1.00000
      3      -7.0787      1.00000
      4      -5.2566      1.00000
      5      -2.8654      1.00000
      6      -0.1000      1.00000
      7       2.9571      1.02670
      8       5.7282     -0.00000
      9       6.5872     -0.00000
     10       7.3357     -0.00000
     11       7.9613     -0.00000
     12       9.0616      0.00000
     13       9.2057      0.00000
     14       9.4098      0.00000
     15      10.7163      0.00000
     16      12.1290      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4943      1.00000
      2      -6.5963      1.00000
      3      -5.2075      1.00000
      4      -3.3747      1.00000
      5      -0.9893      1.00000
      6       1.5880      1.00000
      7       2.6007      1.00028
      8       3.5634     -0.00754
      9       4.8192     -0.00000
     10       5.0499     -0.00000
     11       6.5139     -0.00000
     12       7.5834     -0.00000
     13       8.2017     -0.00000
     14       8.6563      0.00000
     15      10.4973      0.00000
     16      10.7892      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4943      1.00000
      2      -6.5963      1.00000
      3      -5.2075      1.00000
      4      -3.3747      1.00000
      5      -0.9893      1.00000
      6       1.5880      1.00000
      7       2.6007      1.00028
      8       3.5634     -0.00754
      9       4.8192     -0.00000
     10       5.0499     -0.00000
     11       6.5139     -0.00000
     12       7.5834     -0.00000
     13       8.2017     -0.00000
     14       8.6563      0.00000
     15      10.4972      0.00000
     16      10.7877      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4943      1.00000
      2      -6.5963      1.00000
      3      -5.2075      1.00000
      4      -3.3747      1.00000
      5      -0.9893      1.00000
      6       1.5880      1.00000
      7       2.6007      1.00028
      8       3.5634     -0.00754
      9       4.8192     -0.00000
     10       5.0499     -0.00000
     11       6.5139     -0.00000
     12       7.5834     -0.00000
     13       8.2017     -0.00000
     14       8.6563      0.00000
     15      10.4978      0.00000
     16      10.7945      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8820      1.00000
      2      -3.9772      1.00000
      3      -2.6039      1.00000
      4      -1.5360      1.00000
      5      -0.9553      1.00000
      6      -0.5454      1.00000
      7       0.8051      1.00000
      8       1.9523      1.00000
      9       2.7916      1.01289
     10       4.3939     -0.00000
     11       5.0410     -0.00000
     12       7.1759     -0.00000
     13       7.4698     -0.00000
     14       9.6218      0.00000
     15      10.0137      0.00000
     16      10.3366      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8820      1.00000
      2      -3.9772      1.00000
      3      -2.6038      1.00000
      4      -1.5360      1.00000
      5      -0.9553      1.00000
      6      -0.5454      1.00000
      7       0.8051      1.00000
      8       1.9523      1.00000
      9       2.7916      1.01289
     10       4.3939     -0.00000
     11       5.0410     -0.00000
     12       7.1759     -0.00000
     13       7.4698     -0.00000
     14       9.6218      0.00000
     15      10.0137      0.00000
     16      10.3365      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8820      1.00000
      2      -3.9772      1.00000
      3      -2.6038      1.00000
      4      -1.5360      1.00000
      5      -0.9553      1.00000
      6      -0.5454      1.00000
      7       0.8051      1.00000
      8       1.9523      1.00000
      9       2.7916      1.01289
     10       4.3939     -0.00000
     11       5.0410     -0.00000
     12       7.1759     -0.00000
     13       7.4698     -0.00000
     14       9.6218      0.00000
     15      10.0135      0.00000
     16      10.3372      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7246      1.00000
      2      -8.8353      1.00000
      3      -7.4527      1.00000
      4      -5.6341      1.00000
      5      -3.2482      1.00000
      6      -0.4724      1.00000
      7       2.6058      1.00032
      8       5.4946     -0.00000
      9       6.3197     -0.00000
     10       8.6730      0.00000
     11       8.7255      0.00000
     12       9.9259      0.00000
     13      10.0018      0.00000
     14      10.4413      0.00000
     15      10.6069      0.00000
     16      11.4383      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7246      1.00000
      2      -8.8353      1.00000
      3      -7.4527      1.00000
      4      -5.6341      1.00000
      5      -3.2482      1.00000
      6      -0.4724      1.00000
      7       2.6058      1.00032
      8       5.4946     -0.00000
      9       6.3197     -0.00000
     10       8.6730      0.00000
     11       8.7255      0.00000
     12       9.9259      0.00000
     13      10.0018      0.00000
     14      10.4413      0.00000
     15      10.6069      0.00000
     16      11.4383      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7246      1.00000
      2      -8.8353      1.00000
      3      -7.4527      1.00000
      4      -5.6341      1.00000
      5      -3.2482      1.00000
      6      -0.4724      1.00000
      7       2.6058      1.00032
      8       5.4946     -0.00000
      9       6.3197     -0.00000
     10       8.6730      0.00000
     11       8.7255      0.00000
     12       9.9259      0.00000
     13      10.0018      0.00000
     14      10.4413      0.00000
     15      10.6069      0.00000
     16      11.4573      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16      10.1435      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16       9.9818      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16       9.9702      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16      10.0113      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16       9.9833      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16       9.9815      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4020      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4028      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91515
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4036      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4064      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91515
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7580      0.00000
     16       9.4031      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4067      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0245      1.00000
      2      -3.0061      1.00000
      3      -2.1190      1.00000
      4      -2.1143      1.00000
      5      -0.9871      1.00000
      6      -0.6001      1.00000
      7       0.9073      1.00000
      8       1.6427      1.00000
      9       3.5611     -0.00790
     10       3.6947     -0.00052
     11       5.7771     -0.00000
     12       6.2155     -0.00000
     13       6.8346     -0.00000
     14       7.6756     -0.00000
     15       8.7592      0.00000
     16       8.8993      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0245      1.00000
      2      -3.0061      1.00000
      3      -2.1190      1.00000
      4      -2.1143      1.00000
      5      -0.9871      1.00000
      6      -0.6001      1.00000
      7       0.9073      1.00000
      8       1.6427      1.00000
      9       3.5611     -0.00790
     10       3.6947     -0.00052
     11       5.7771     -0.00000
     12       6.2155     -0.00000
     13       6.8346     -0.00000
     14       7.6756     -0.00000
     15       8.7592      0.00000
     16       8.8992      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0245      1.00000
      2      -3.0061      1.00000
      3      -2.1190      1.00000
      4      -2.1143      1.00000
      5      -0.9871      1.00000
      6      -0.6001      1.00000
      7       0.9073      1.00000
      8       1.6427      1.00000
      9       3.5611     -0.00790
     10       3.6947     -0.00052
     11       5.7771     -0.00000
     12       6.2155     -0.00000
     13       6.8346     -0.00000
     14       7.6756     -0.00000
     15       8.7592      0.00000
     16       8.8998      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3770      1.00000
      2      -5.4731      1.00000
      3      -4.0850      1.00000
      4      -2.2512      1.00000
      5       0.0953      1.00000
      6       2.5351      1.00005
      7       3.4969     -0.01925
      8       3.7974     -0.00003
      9       4.5668     -0.00000
     10       4.6203     -0.00000
     11       5.5952     -0.00000
     12       5.9300     -0.00000
     13       6.3691     -0.00000
     14       7.3353     -0.00000
     15       7.9934     -0.00000
     16       8.7118      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3770      1.00000
      2      -5.4731      1.00000
      3      -4.0850      1.00000
      4      -2.2512      1.00000
      5       0.0953      1.00000
      6       2.5351      1.00005
      7       3.4969     -0.01925
      8       3.7974     -0.00003
      9       4.5668     -0.00000
     10       4.6203     -0.00000
     11       5.5952     -0.00000
     12       5.9300     -0.00000
     13       6.3691     -0.00000
     14       7.3353     -0.00000
     15       7.9934     -0.00000
     16       8.7256      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3770      1.00000
      2      -5.4731      1.00000
      3      -4.0850      1.00000
      4      -2.2512      1.00000
      5       0.0953      1.00000
      6       2.5351      1.00005
      7       3.4969     -0.01925
      8       3.7974     -0.00003
      9       4.5668     -0.00000
     10       4.6203     -0.00000
     11       5.5952     -0.00000
     12       5.9300     -0.00000
     13       6.3691     -0.00000
     14       7.3353     -0.00000
     15       7.9934     -0.00000
     16       8.7147      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2534     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4929      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99056
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2557     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2529     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99056
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2528     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2531     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4929      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2528     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8207      1.00000
      2      -0.8137      1.00000
      3      -0.7618      1.00000
      4       0.0558      1.00000
      5       0.1035      1.00000
      6       0.1189      1.00000
      7       1.1190      1.00000
      8       1.1443      1.00000
      9       1.8211      1.00000
     10       2.6884      1.00213
     11       4.0887     -0.00000
     12       4.1024     -0.00000
     13       5.9215     -0.00000
     14       5.9579     -0.00000
     15       5.9792     -0.00000
     16       8.0221     -0.00000
 Fermi energy:         3.1604295115

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -9.9524      1.00000
      3      -8.5742      1.00000
      4      -6.7667      1.00000
      5      -4.4007      1.00000
      6      -1.5992      1.00000
      7       1.4855      1.00000
      8       4.5473     -0.00000
      9       5.3986     -0.00000
     10       7.9163     -0.00000
     11       7.9402     -0.00000
     12      11.8811      0.00000
     13      12.1419      0.00000
     14      16.1101      0.00000
     15      16.1115      0.00000
     16      16.1956      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4667      1.00000
      2      -9.5802      1.00000
      3      -8.2005      1.00000
      4      -6.3892      1.00000
      5      -4.0160      1.00000
      6      -1.2231      1.00000
      7       1.8649      1.00000
      8       4.8716     -0.00000
      9       5.7084     -0.00000
     10       8.2108     -0.00000
     11       8.2331     -0.00000
     12      11.8788      0.00000
     13      12.1681      0.00000
     14      12.2633      0.00000
     15      12.9118      0.00000
     16      13.7426      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4667      1.00000
      2      -9.5802      1.00000
      3      -8.2005      1.00000
      4      -6.3892      1.00000
      5      -4.0160      1.00000
      6      -1.2231      1.00000
      7       1.8649      1.00000
      8       4.8716     -0.00000
      9       5.7084     -0.00000
     10       8.2108     -0.00000
     11       8.2331     -0.00000
     12      11.8788      0.00000
     13      12.1681      0.00000
     14      12.2633      0.00000
     15      12.9118      0.00000
     16      13.7454      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4667      1.00000
      2      -9.5802      1.00000
      3      -8.2005      1.00000
      4      -6.3892      1.00000
      5      -4.0160      1.00000
      6      -1.2231      1.00000
      7       1.8649      1.00000
      8       4.8716     -0.00000
      9       5.7084     -0.00000
     10       8.2108     -0.00000
     11       8.2331     -0.00000
     12      11.8788      0.00000
     13      12.1681      0.00000
     14      12.2633      0.00000
     15      12.9119      0.00000
     16      13.7454      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3533      1.00000
      2      -8.4627      1.00000
      3      -7.0787      1.00000
      4      -5.2566      1.00000
      5      -2.8655      1.00000
      6      -0.1000      1.00000
      7       2.9571      1.02670
      8       5.7282     -0.00000
      9       6.5872     -0.00000
     10       7.3357     -0.00000
     11       7.9612     -0.00000
     12       9.0616      0.00000
     13       9.2057      0.00000
     14       9.4098      0.00000
     15      10.7163      0.00000
     16      12.1295      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3533      1.00000
      2      -8.4627      1.00000
      3      -7.0787      1.00000
      4      -5.2566      1.00000
      5      -2.8655      1.00000
      6      -0.1000      1.00000
      7       2.9571      1.02670
      8       5.7282     -0.00000
      9       6.5872     -0.00000
     10       7.3357     -0.00000
     11       7.9612     -0.00000
     12       9.0616      0.00000
     13       9.2057      0.00000
     14       9.4098      0.00000
     15      10.7163      0.00000
     16      12.1292      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3533      1.00000
      2      -8.4627      1.00000
      3      -7.0787      1.00000
      4      -5.2566      1.00000
      5      -2.8655      1.00000
      6      -0.1000      1.00000
      7       2.9571      1.02670
      8       5.7282     -0.00000
      9       6.5872     -0.00000
     10       7.3357     -0.00000
     11       7.9612     -0.00000
     12       9.0616      0.00000
     13       9.2057      0.00000
     14       9.4098      0.00000
     15      10.7163      0.00000
     16      12.1399      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4943      1.00000
      2      -6.5963      1.00000
      3      -5.2075      1.00000
      4      -3.3747      1.00000
      5      -0.9893      1.00000
      6       1.5880      1.00000
      7       2.6007      1.00028
      8       3.5634     -0.00754
      9       4.8192     -0.00000
     10       5.0499     -0.00000
     11       6.5139     -0.00000
     12       7.5834     -0.00000
     13       8.2017     -0.00000
     14       8.6563      0.00000
     15      10.4979      0.00000
     16      10.7936      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4943      1.00000
      2      -6.5963      1.00000
      3      -5.2075      1.00000
      4      -3.3747      1.00000
      5      -0.9893      1.00000
      6       1.5880      1.00000
      7       2.6007      1.00028
      8       3.5634     -0.00754
      9       4.8192     -0.00000
     10       5.0499     -0.00000
     11       6.5139     -0.00000
     12       7.5834     -0.00000
     13       8.2017     -0.00000
     14       8.6563      0.00000
     15      10.4974      0.00000
     16      10.7900      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4943      1.00000
      2      -6.5963      1.00000
      3      -5.2075      1.00000
      4      -3.3747      1.00000
      5      -0.9893      1.00000
      6       1.5880      1.00000
      7       2.6007      1.00028
      8       3.5634     -0.00754
      9       4.8192     -0.00000
     10       5.0499     -0.00000
     11       6.5139     -0.00000
     12       7.5834     -0.00000
     13       8.2017     -0.00000
     14       8.6563      0.00000
     15      10.4975      0.00000
     16      10.7910      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8820      1.00000
      2      -3.9772      1.00000
      3      -2.6038      1.00000
      4      -1.5360      1.00000
      5      -0.9553      1.00000
      6      -0.5454      1.00000
      7       0.8051      1.00000
      8       1.9523      1.00000
      9       2.7916      1.01289
     10       4.3939     -0.00000
     11       5.0410     -0.00000
     12       7.1759     -0.00000
     13       7.4698     -0.00000
     14       9.6218      0.00000
     15      10.0143      0.00000
     16      10.3372      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8820      1.00000
      2      -3.9772      1.00000
      3      -2.6039      1.00000
      4      -1.5360      1.00000
      5      -0.9553      1.00000
      6      -0.5454      1.00000
      7       0.8051      1.00000
      8       1.9523      1.00000
      9       2.7916      1.01289
     10       4.3939     -0.00000
     11       5.0410     -0.00000
     12       7.1759     -0.00000
     13       7.4698     -0.00000
     14       9.6218      0.00000
     15      10.0138      0.00000
     16      10.3365      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8820      1.00000
      2      -3.9772      1.00000
      3      -2.6039      1.00000
      4      -1.5360      1.00000
      5      -0.9553      1.00000
      6      -0.5454      1.00000
      7       0.8051      1.00000
      8       1.9523      1.00000
      9       2.7916      1.01289
     10       4.3939     -0.00000
     11       5.0410     -0.00000
     12       7.1759     -0.00000
     13       7.4698     -0.00000
     14       9.6218      0.00000
     15      10.0140      0.00000
     16      10.3366      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7246      1.00000
      2      -8.8353      1.00000
      3      -7.4527      1.00000
      4      -5.6341      1.00000
      5      -3.2482      1.00000
      6      -0.4724      1.00000
      7       2.6058      1.00032
      8       5.4946     -0.00000
      9       6.3197     -0.00000
     10       8.6730      0.00000
     11       8.7255      0.00000
     12       9.9259      0.00000
     13      10.0018      0.00000
     14      10.4413      0.00000
     15      10.6069      0.00000
     16      11.4402      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7246      1.00000
      2      -8.8353      1.00000
      3      -7.4527      1.00000
      4      -5.6341      1.00000
      5      -3.2482      1.00000
      6      -0.4724      1.00000
      7       2.6058      1.00032
      8       5.4946     -0.00000
      9       6.3197     -0.00000
     10       8.6730      0.00000
     11       8.7255      0.00000
     12       9.9259      0.00000
     13      10.0018      0.00000
     14      10.4413      0.00000
     15      10.6069      0.00000
     16      11.4391      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7246      1.00000
      2      -8.8353      1.00000
      3      -7.4527      1.00000
      4      -5.6341      1.00000
      5      -3.2482      1.00000
      6      -0.4724      1.00000
      7       2.6058      1.00032
      8       5.4946     -0.00000
      9       6.3197     -0.00000
     10       8.6730      0.00000
     11       8.7255      0.00000
     12       9.9259      0.00000
     13      10.0018      0.00000
     14      10.4413      0.00000
     15      10.6069      0.00000
     16      11.4384      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16      10.1436      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16      10.0222      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16      10.0559      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16       9.9887      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16      10.1380      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2387      1.00000
      2      -7.3434      1.00000
      3      -5.9560      1.00000
      4      -4.1250      1.00000
      5      -1.7282      1.00000
      6       0.9950      1.00000
      7       3.8681     -0.00000
      8       5.1366     -0.00000
      9       6.0213     -0.00000
     10       6.8379     -0.00000
     11       7.2182     -0.00000
     12       7.6042     -0.00000
     13       8.2553     -0.00000
     14       8.6215      0.00000
     15       9.0639      0.00000
     16      10.1211      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4022      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7579      0.00000
     16       9.4049      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4022      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4022      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7579      0.00000
     16       9.4050      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0032      1.00000
      2      -5.0991      1.00000
      3      -3.7125      1.00000
      4      -1.8894      1.00000
      5       0.2735      1.00000
      6       0.7553      1.00000
      7       1.7524      1.00000
      8       3.0423      0.91516
      9       3.4853     -0.02190
     10       4.8178     -0.00000
     11       6.0562     -0.00000
     12       6.8133     -0.00000
     13       7.2916     -0.00000
     14       8.1720     -0.00000
     15       8.7578      0.00000
     16       9.4039      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0245      1.00000
      2      -3.0061      1.00000
      3      -2.1190      1.00000
      4      -2.1143      1.00000
      5      -0.9871      1.00000
      6      -0.6001      1.00000
      7       0.9073      1.00000
      8       1.6427      1.00000
      9       3.5611     -0.00790
     10       3.6947     -0.00052
     11       5.7771     -0.00000
     12       6.2155     -0.00000
     13       6.8346     -0.00000
     14       7.6756     -0.00000
     15       8.7592      0.00000
     16       8.8999      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0245      1.00000
      2      -3.0061      1.00000
      3      -2.1190      1.00000
      4      -2.1143      1.00000
      5      -0.9871      1.00000
      6      -0.6001      1.00000
      7       0.9073      1.00000
      8       1.6427      1.00000
      9       3.5611     -0.00790
     10       3.6947     -0.00052
     11       5.7771     -0.00000
     12       6.2155     -0.00000
     13       6.8346     -0.00000
     14       7.6756     -0.00000
     15       8.7592      0.00000
     16       8.8993      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0245      1.00000
      2      -3.0061      1.00000
      3      -2.1190      1.00000
      4      -2.1143      1.00000
      5      -0.9871      1.00000
      6      -0.6001      1.00000
      7       0.9073      1.00000
      8       1.6427      1.00000
      9       3.5611     -0.00790
     10       3.6947     -0.00052
     11       5.7771     -0.00000
     12       6.2155     -0.00000
     13       6.8346     -0.00000
     14       7.6756     -0.00000
     15       8.7595      0.00000
     16       8.9005      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3770      1.00000
      2      -5.4731      1.00000
      3      -4.0850      1.00000
      4      -2.2512      1.00000
      5       0.0953      1.00000
      6       2.5351      1.00005
      7       3.4969     -0.01925
      8       3.7974     -0.00003
      9       4.5668     -0.00000
     10       4.6203     -0.00000
     11       5.5952     -0.00000
     12       5.9300     -0.00000
     13       6.3691     -0.00000
     14       7.3353     -0.00000
     15       7.9934     -0.00000
     16       8.7119      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3770      1.00000
      2      -5.4731      1.00000
      3      -4.0850      1.00000
      4      -2.2512      1.00000
      5       0.0953      1.00000
      6       2.5351      1.00005
      7       3.4969     -0.01925
      8       3.7974     -0.00003
      9       4.5668     -0.00000
     10       4.6203     -0.00000
     11       5.5952     -0.00000
     12       5.9300     -0.00000
     13       6.3691     -0.00000
     14       7.3353     -0.00000
     15       7.9934     -0.00000
     16       8.7125      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3770      1.00000
      2      -5.4731      1.00000
      3      -4.0850      1.00000
      4      -2.2512      1.00000
      5       0.0953      1.00000
      6       2.5351      1.00005
      7       3.4969     -0.01925
      8       3.7974     -0.00003
      9       4.5668     -0.00000
     10       4.6203     -0.00000
     11       5.5952     -0.00000
     12       5.9300     -0.00000
     13       6.3691     -0.00000
     14       7.3353     -0.00000
     15       7.9934     -0.00000
     16       8.7119      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2654     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2528     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2530     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2531     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2533     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7631      1.00000
      2      -2.8533      1.00000
      3      -1.4930      1.00000
      4      -0.4321      1.00000
      5       0.1361      1.00000
      6       0.5444      1.00000
      7       1.8675      1.00000
      8       2.5828      1.00017
      9       2.9999      0.99057
     10       3.5339     -0.01183
     11       4.1884     -0.00000
     12       5.3260     -0.00000
     13       5.5902     -0.00000
     14       6.3755     -0.00000
     15       7.0772     -0.00000
     16       8.2529     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8207      1.00000
      2      -0.8137      1.00000
      3      -0.7618      1.00000
      4       0.0558      1.00000
      5       0.1035      1.00000
      6       0.1189      1.00000
      7       1.1190      1.00000
      8       1.1443      1.00000
      9       1.8211      1.00000
     10       2.6884      1.00213
     11       4.0887     -0.00000
     12       4.1024     -0.00000
     13       5.9215     -0.00000
     14       5.9579     -0.00000
     15       5.9792     -0.00000
     16       8.0145     -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
  8.063  13.765   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.765  23.490   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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.490  -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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.271 -62.098   0.000  -0.123  -0.000  -0.000  -0.016   0.000
-62.098  33.166  -0.000   0.057   0.000   0.000   0.010  -0.000
  0.000  -0.000   2.081  -0.000  -0.000  -0.323   0.000   0.000
 -0.123   0.057  -0.000   1.689  -0.000   0.000  -0.259   0.000
 -0.000   0.000  -0.000  -0.000   2.081   0.000   0.000  -0.323
 -0.000   0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.016   0.010   0.000  -0.259   0.000  -0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.323  -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    124.4351: real time    125.3948
    FORNL :  cpu time      0.4246: real time      0.4306
    FORCOR:  cpu time      1.9659: real time      1.9779
    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
 -----------------------------------------------------------------------------------------------
   -.374E-05 0.139E-05 0.180E+03   0.425E-13 0.256E-13 -.179E+03   0.367E-05 -.122E-05 -.115E+01
   -.190E-05 -.257E-05 0.903E+02   0.615E-15 0.776E-14 -.902E+02   0.202E-05 0.220E-05 -.280E-01
   -.129E-06 0.502E-05 -.120E+01   -.135E-12 -.833E-13 0.108E+01   0.594E-07 -.679E-05 0.157E+00
   -.197E-05 -.600E-05 -.908E+02   0.124E-12 0.746E-13 0.908E+02   0.149E-05 0.575E-05 0.656E-01
   -.111E-05 -.258E-05 -.178E+03   -.420E-13 -.215E-13 0.178E+03   0.164E-05 0.300E-05 0.951E+00
 -----------------------------------------------------------------------------------------------
   -.928E-05 -.492E-05 0.164E-01   -.971E-14 0.313E-14 0.000E+00   0.887E-05 0.295E-05 -.460E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.075165
      0.00000      0.00000      2.36038         0.000000      0.000000      0.015617
      1.42873      0.82488      4.69168        -0.000000     -0.000001      0.029563
      2.85746      1.64976      7.05167         0.000000      0.000000      0.019023
      0.00000      0.00000      9.45087         0.000000      0.000000      0.010961
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002      0.012702


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80912247 eV

  energy  without entropy=      -13.81741230  energy(sigma->0) =      -13.81188574
 
 d Force =-0.2153150E-03[-0.232E-03,-0.198E-03]  d Energy =-0.2120335E-03-0.328E-05
 d Force =-0.1034891E+01[-0.104E+01,-0.103E+01]  d Ewald  =-0.1034891E+01 0.334E-08


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


    POTLOK:  cpu time      1.9701: real time      1.9823


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.772E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.5712
 eigenvalue spectrum of G is  9.5712


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


    WAVPRE:  cpu time      0.0060: real time      0.0731
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0506: real time      0.0509
    POTLOK:  cpu time      1.9693: real time      1.9818
    EDDIAG:  cpu time    179.0618: real time    180.6905
    CHARGE:  cpu time      0.1724: real time      0.1741
 writing wavefunctions
     LOOP+:  cpu time   2487.0612: real time   2510.1608


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


    POTLOK:  cpu time      0.7262: real time      0.7327
    SETDIJ:  cpu time      1.2316: real time      1.2372
    TRIAL :  cpu time    179.5023: real time    181.1645
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.6412: real time    183.3177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2334091E-03  (-0.3068392E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015251 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.55019425
  -exchange      EXHF   =        33.16093869
  -V(xc)+E(xc)   XCENC  =       -83.58668003
  PAW double counting   =    101149.03771739  -101048.07568149
  entropy T*S    EENTRO =         0.00826111
  eigenvalues    EBANDS =       -34.74295789
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80888230 eV

  energy without entropy =      -13.81714341  energy(sigma->0) =      -13.81163600
  exchange ACFDT corr.  =         0.00076453  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2346: real time      1.2402
    TRIAL :  cpu time    179.4513: real time    181.1162
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.5851: real time    183.2640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091811E-03  (-0.3816692E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015251 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.44132677
  -exchange      EXHF   =        33.16019152
  -V(xc)+E(xc)   XCENC  =       -83.58693360
  PAW double counting   =    101147.29257745  -101046.33055194
  entropy T*S    EENTRO =         0.00826163
  eigenvalues    EBANDS =       -34.85091723
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80899148 eV

  energy without entropy =      -13.81725311  energy(sigma->0) =      -13.81174536
  exchange ACFDT corr.  =         0.00076041  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2316: real time      1.2374
    TRIAL :  cpu time    179.2740: real time    180.9283
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.4041: real time    183.0724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1668505E-03  (-0.1800419E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015264 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.37712849
  -exchange      EXHF   =        33.15959758
  -V(xc)+E(xc)   XCENC  =       -83.58714692
  PAW double counting   =    101147.79789321  -101046.83584872
  entropy T*S    EENTRO =         0.00827648
  eigenvalues    EBANDS =       -34.91449462
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80915833 eV

  energy without entropy =      -13.81743482  energy(sigma->0) =      -13.81191716
  exchange ACFDT corr.  =         0.00076132  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7297
    SETDIJ:  cpu time      1.2298: real time      1.2357
    TRIAL :  cpu time    178.7381: real time    180.3962
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    180.8668: real time    182.5385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061187E-03  (-0.4838010E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0015286 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.38517351
  -exchange      EXHF   =        33.15934608
  -V(xc)+E(xc)   XCENC  =       -83.58723418
  PAW double counting   =    101149.02810853  -101048.06613059
  entropy T*S    EENTRO =         0.00828688
  eigenvalues    EBANDS =       -34.90616525
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80926445 eV

  energy without entropy =      -13.81755133  energy(sigma->0) =      -13.81202674
  exchange ACFDT corr.  =         0.00076857  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7306
    SETDIJ:  cpu time      1.2282: real time      1.2336
    TRIAL :  cpu time    179.2396: real time    180.8987
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.3672: real time    183.0398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484913E-04  (-0.2827850E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0015301 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.41099701
  -exchange      EXHF   =        33.15938257
  -V(xc)+E(xc)   XCENC  =       -83.58722758
  PAW double counting   =    101150.75014062  -101049.78815844
  entropy T*S    EENTRO =         0.00828811
  eigenvalues    EBANDS =       -34.88043433
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80929930 eV

  energy without entropy =      -13.81758740  energy(sigma->0) =      -13.81206200
  exchange ACFDT corr.  =         0.00077418  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2280: real time      1.2338
    TRIAL :  cpu time    179.6984: real time    181.3600
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1729: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    181.8257: real time    183.5012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069432E-04  (-0.2346816E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0015304 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.41726592
  -exchange      EXHF   =        33.15948684
  -V(xc)+E(xc)   XCENC  =       -83.58719467
  PAW double counting   =    101153.12186886  -101052.15992125
  entropy T*S    EENTRO =         0.00828713
  eigenvalues    EBANDS =       -34.87427993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80930999 eV

  energy without entropy =      -13.81759713  energy(sigma->0) =      -13.81207237
  exchange ACFDT corr.  =         0.00077537  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2283: real time      1.2338
    TRIAL :  cpu time    179.3315: real time    180.9869
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    181.4587: real time    183.1282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8276824E-05  (-0.1020464E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0015299 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.41239718
  -exchange      EXHF   =        33.15955166
  -V(xc)+E(xc)   XCENC  =       -83.58717035
  PAW double counting   =    101155.71514415  -101054.75321211
  entropy T*S    EENTRO =         0.00828687
  eigenvalues    EBANDS =       -34.87922955
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80931827 eV

  energy without entropy =      -13.81760514  energy(sigma->0) =      -13.81208056
  exchange ACFDT corr.  =         0.00077488  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7303
    SETDIJ:  cpu time      1.2307: real time      1.2365
    TRIAL :  cpu time    179.1607: real time    180.8126
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    178.6368: real time    180.2897
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    359.9271: real time    363.2456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5883558E-05  (-0.3635407E-05)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0015292 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.35832374
  -Hartree energ DENC   =      -680.41387696
  -exchange      EXHF   =        33.15962984
  -V(xc)+E(xc)   XCENC  =       -83.58715060
  PAW double counting   =    101158.88033244  -101057.91842580
  entropy T*S    EENTRO =         0.00828873
  eigenvalues    EBANDS =       -34.87780748
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80932415 eV

  energy without entropy =      -13.81761289  energy(sigma->0) =      -13.81208706
  exchange ACFDT corr.  =         0.00077491  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0375


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8289       2 -69.8393       3 -69.7591       4 -69.8809       5 -69.8548
 
 
 
 E-fermi :   3.1619     XC(G=0):  -5.1354     alpha+bet : -8.9779

 Fermi energy:         3.1619366020

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.9489      1.00000
      3      -8.5720      1.00000
      4      -6.7657      1.00000
      5      -4.4020      1.00000
      6      -1.5991      1.00000
      7       1.4835      1.00000
      8       4.5447     -0.00000
      9       5.3965     -0.00000
     10       7.9152     -0.00000
     11       7.9383     -0.00000
     12      11.8804      0.00000
     13      12.1404      0.00000
     14      16.1121      0.00000
     15      16.1177      0.00000
     16      16.1272      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4632      1.00000
      2      -9.5766      1.00000
      3      -8.1983      1.00000
      4      -6.3882      1.00000
      5      -4.0173      1.00000
      6      -1.2230      1.00000
      7       1.8629      1.00000
      8       4.8690     -0.00000
      9       5.7063     -0.00000
     10       8.2097     -0.00000
     11       8.2313     -0.00000
     12      11.8810      0.00000
     13      12.1690      0.00000
     14      12.2628      0.00000
     15      12.9135      0.00000
     16      13.7648      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4632      1.00000
      2      -9.5766      1.00000
      3      -8.1983      1.00000
      4      -6.3882      1.00000
      5      -4.0173      1.00000
      6      -1.2230      1.00000
      7       1.8629      1.00000
      8       4.8690     -0.00000
      9       5.7063     -0.00000
     10       8.2097     -0.00000
     11       8.2313     -0.00000
     12      11.8810      0.00000
     13      12.1690      0.00000
     14      12.2628      0.00000
     15      12.9135      0.00000
     16      13.7880      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4632      1.00000
      2      -9.5766      1.00000
      3      -8.1983      1.00000
      4      -6.3882      1.00000
      5      -4.0173      1.00000
      6      -1.2230      1.00000
      7       1.8629      1.00000
      8       4.8690     -0.00000
      9       5.7063     -0.00000
     10       8.2097     -0.00000
     11       8.2313     -0.00000
     12      11.8810      0.00000
     13      12.1690      0.00000
     14      12.2628      0.00000
     15      12.9134      0.00000
     16      13.7446      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.4591      1.00000
      3      -7.0765      1.00000
      4      -5.2555      1.00000
      5      -2.8667      1.00000
      6      -0.0999      1.00000
      7       2.9553      1.02809
      8       5.7263     -0.00000
      9       6.5855     -0.00000
     10       7.3378     -0.00000
     11       7.9644     -0.00000
     12       9.0613      0.00000
     13       9.2065      0.00000
     14       9.4088      0.00000
     15      10.7174      0.00000
     16      12.1443      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.4591      1.00000
      3      -7.0765      1.00000
      4      -5.2555      1.00000
      5      -2.8667      1.00000
      6      -0.0999      1.00000
      7       2.9553      1.02809
      8       5.7263     -0.00000
      9       6.5855     -0.00000
     10       7.3378     -0.00000
     11       7.9644     -0.00000
     12       9.0613      0.00000
     13       9.2065      0.00000
     14       9.4088      0.00000
     15      10.7174      0.00000
     16      12.1326      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.4591      1.00000
      3      -7.0765      1.00000
      4      -5.2555      1.00000
      5      -2.8667      1.00000
      6      -0.0999      1.00000
      7       2.9553      1.02809
      8       5.7263     -0.00000
      9       6.5855     -0.00000
     10       7.3378     -0.00000
     11       7.9644     -0.00000
     12       9.0613      0.00000
     13       9.2065      0.00000
     14       9.4088      0.00000
     15      10.7174      0.00000
     16      12.1323      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4908      1.00000
      2      -6.5927      1.00000
      3      -5.2052      1.00000
      4      -3.3736      1.00000
      5      -0.9905      1.00000
      6       1.5887      1.00000
      7       2.6035      1.00029
      8       3.5665     -0.00740
      9       4.8208     -0.00000
     10       5.0489     -0.00000
     11       6.5151     -0.00000
     12       7.5810     -0.00000
     13       8.1997     -0.00000
     14       8.6552      0.00000
     15      10.4963      0.00000
     16      10.7875      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4908      1.00000
      2      -6.5927      1.00000
      3      -5.2052      1.00000
      4      -3.3736      1.00000
      5      -0.9905      1.00000
      6       1.5887      1.00000
      7       2.6035      1.00029
      8       3.5665     -0.00740
      9       4.8208     -0.00000
     10       5.0489     -0.00000
     11       6.5151     -0.00000
     12       7.5810     -0.00000
     13       8.1997     -0.00000
     14       8.6552      0.00000
     15      10.4962      0.00000
     16      10.7862      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4908      1.00000
      2      -6.5927      1.00000
      3      -5.2052      1.00000
      4      -3.3736      1.00000
      5      -0.9905      1.00000
      6       1.5887      1.00000
      7       2.6035      1.00029
      8       3.5665     -0.00740
      9       4.8208     -0.00000
     10       5.0489     -0.00000
     11       6.5151     -0.00000
     12       7.5810     -0.00000
     13       8.1997     -0.00000
     14       8.6552      0.00000
     15      10.4966      0.00000
     16      10.7922      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8784      1.00000
      2      -3.9736      1.00000
      3      -2.6015      1.00000
      4      -1.5325      1.00000
      5      -0.9530      1.00000
      6      -0.5427      1.00000
      7       0.8068      1.00000
      8       1.9515      1.00000
      9       2.7926      1.01276
     10       4.3940     -0.00000
     11       5.0399     -0.00000
     12       7.1746     -0.00000
     13       7.4693     -0.00000
     14       9.6195      0.00000
     15      10.0134      0.00000
     16      10.3347      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8784      1.00000
      2      -3.9736      1.00000
      3      -2.6015      1.00000
      4      -1.5325      1.00000
      5      -0.9530      1.00000
      6      -0.5427      1.00000
      7       0.8068      1.00000
      8       1.9515      1.00000
      9       2.7926      1.01276
     10       4.3940     -0.00000
     11       5.0399     -0.00000
     12       7.1746     -0.00000
     13       7.4693     -0.00000
     14       9.6195      0.00000
     15      10.0134      0.00000
     16      10.3345      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8784      1.00000
      2      -3.9736      1.00000
      3      -2.6015      1.00000
      4      -1.5325      1.00000
      5      -0.9530      1.00000
      6      -0.5427      1.00000
      7       0.8068      1.00000
      8       1.9515      1.00000
      9       2.7926      1.01276
     10       4.3940     -0.00000
     11       5.0399     -0.00000
     12       7.1746     -0.00000
     13       7.4693     -0.00000
     14       9.6195      0.00000
     15      10.0132      0.00000
     16      10.3355      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7211      1.00000
      2      -8.8317      1.00000
      3      -7.4506      1.00000
      4      -5.6330      1.00000
      5      -3.2495      1.00000
      6      -0.4724      1.00000
      7       2.6039      1.00029
      8       5.4922     -0.00000
      9       6.3177     -0.00000
     10       8.6720      0.00000
     11       8.7251      0.00000
     12       9.9283      0.00000
     13      10.0041      0.00000
     14      10.4448      0.00000
     15      10.6101      0.00000
     16      11.4408      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7211      1.00000
      2      -8.8317      1.00000
      3      -7.4506      1.00000
      4      -5.6330      1.00000
      5      -3.2495      1.00000
      6      -0.4724      1.00000
      7       2.6039      1.00029
      8       5.4922     -0.00000
      9       6.3177     -0.00000
     10       8.6720      0.00000
     11       8.7251      0.00000
     12       9.9283      0.00000
     13      10.0041      0.00000
     14      10.4448      0.00000
     15      10.6101      0.00000
     16      11.4407      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7211      1.00000
      2      -8.8317      1.00000
      3      -7.4506      1.00000
      4      -5.6330      1.00000
      5      -3.2495      1.00000
      6      -0.4724      1.00000
      7       2.6039      1.00029
      8       5.4922     -0.00000
      9       6.3177     -0.00000
     10       8.6720      0.00000
     11       8.7251      0.00000
     12       9.9283      0.00000
     13      10.0041      0.00000
     14      10.4448      0.00000
     15      10.6101      0.00000
     16      11.4560      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16      10.1414      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16       9.9784      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16       9.9688      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16      10.0024      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16       9.9800      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16       9.9776      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4007      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4007      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4014      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4039      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7566      0.00000
     16       9.4014      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4042      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -3.0024      1.00000
      3      -2.1154      1.00000
      4      -2.1105      1.00000
      5      -0.9845      1.00000
      6      -0.5979      1.00000
      7       0.9083      1.00000
      8       1.6436      1.00000
      9       3.5602     -0.00820
     10       3.6934     -0.00055
     11       5.7782     -0.00000
     12       6.2155     -0.00000
     13       6.8370     -0.00000
     14       7.6782     -0.00000
     15       8.7574      0.00000
     16       8.9010      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -3.0024      1.00000
      3      -2.1154      1.00000
      4      -2.1105      1.00000
      5      -0.9845      1.00000
      6      -0.5979      1.00000
      7       0.9083      1.00000
      8       1.6436      1.00000
      9       3.5602     -0.00820
     10       3.6934     -0.00055
     11       5.7782     -0.00000
     12       6.2155     -0.00000
     13       6.8370     -0.00000
     14       7.6782     -0.00000
     15       8.7574      0.00000
     16       8.9009      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -3.0024      1.00000
      3      -2.1154      1.00000
      4      -2.1105      1.00000
      5      -0.9845      1.00000
      6      -0.5979      1.00000
      7       0.9083      1.00000
      8       1.6436      1.00000
      9       3.5602     -0.00820
     10       3.6934     -0.00055
     11       5.7782     -0.00000
     12       6.2155     -0.00000
     13       6.8370     -0.00000
     14       7.6782     -0.00000
     15       8.7574      0.00000
     16       8.9013      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3734      1.00000
      2      -5.4695      1.00000
      3      -4.0827      1.00000
      4      -2.2501      1.00000
      5       0.0943      1.00000
      6       2.5363      1.00005
      7       3.5002     -0.01878
      8       3.8001     -0.00003
      9       4.5699     -0.00000
     10       4.6235     -0.00000
     11       5.5977     -0.00000
     12       5.9312     -0.00000
     13       6.3683     -0.00000
     14       7.3363     -0.00000
     15       7.9943     -0.00000
     16       8.7094      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3734      1.00000
      2      -5.4695      1.00000
      3      -4.0827      1.00000
      4      -2.2501      1.00000
      5       0.0943      1.00000
      6       2.5363      1.00005
      7       3.5002     -0.01878
      8       3.8001     -0.00003
      9       4.5699     -0.00000
     10       4.6235     -0.00000
     11       5.5977     -0.00000
     12       5.9312     -0.00000
     13       6.3683     -0.00000
     14       7.3363     -0.00000
     15       7.9943     -0.00000
     16       8.7165      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3734      1.00000
      2      -5.4695      1.00000
      3      -4.0827      1.00000
      4      -2.2501      1.00000
      5       0.0943      1.00000
      6       2.5363      1.00005
      7       3.5002     -0.01878
      8       3.8001     -0.00003
      9       4.5699     -0.00000
     10       4.6235     -0.00000
     11       5.5977     -0.00000
     12       5.9312     -0.00000
     13       6.3683     -0.00000
     14       7.3363     -0.00000
     15       7.9943     -0.00000
     16       8.7110      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2521     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2538     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2517     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2516     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2517     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2516     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8175      1.00000
      2      -0.8096      1.00000
      3      -0.7582      1.00000
      4       0.0596      1.00000
      5       0.1067      1.00000
      6       0.1232      1.00000
      7       1.1209      1.00000
      8       1.1479      1.00000
      9       1.8228      1.00000
     10       2.6895      1.00210
     11       4.0923     -0.00000
     12       4.1003     -0.00000
     13       5.9217     -0.00000
     14       5.9551     -0.00000
     15       5.9780     -0.00000
     16       8.0219     -0.00000
 Fermi energy:         3.1619366020

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8343      1.00000
      2      -9.9489      1.00000
      3      -8.5720      1.00000
      4      -6.7657      1.00000
      5      -4.4020      1.00000
      6      -1.5991      1.00000
      7       1.4835      1.00000
      8       4.5447     -0.00000
      9       5.3965     -0.00000
     10       7.9152     -0.00000
     11       7.9383     -0.00000
     12      11.8804      0.00000
     13      12.1404      0.00000
     14      16.1130      0.00000
     15      16.1145      0.00000
     16      16.1841      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4632      1.00000
      2      -9.5766      1.00000
      3      -8.1983      1.00000
      4      -6.3882      1.00000
      5      -4.0173      1.00000
      6      -1.2230      1.00000
      7       1.8629      1.00000
      8       4.8690     -0.00000
      9       5.7063     -0.00000
     10       8.2097     -0.00000
     11       8.2313     -0.00000
     12      11.8810      0.00000
     13      12.1690      0.00000
     14      12.2628      0.00000
     15      12.9134      0.00000
     16      13.7446      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4632      1.00000
      2      -9.5766      1.00000
      3      -8.1983      1.00000
      4      -6.3882      1.00000
      5      -4.0173      1.00000
      6      -1.2230      1.00000
      7       1.8629      1.00000
      8       4.8690     -0.00000
      9       5.7063     -0.00000
     10       8.2097     -0.00000
     11       8.2313     -0.00000
     12      11.8810      0.00000
     13      12.1690      0.00000
     14      12.2628      0.00000
     15      12.9134      0.00000
     16      13.7473      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4632      1.00000
      2      -9.5766      1.00000
      3      -8.1983      1.00000
      4      -6.3882      1.00000
      5      -4.0173      1.00000
      6      -1.2230      1.00000
      7       1.8629      1.00000
      8       4.8690     -0.00000
      9       5.7063     -0.00000
     10       8.2097     -0.00000
     11       8.2313     -0.00000
     12      11.8810      0.00000
     13      12.1690      0.00000
     14      12.2628      0.00000
     15      12.9134      0.00000
     16      13.7473      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.4591      1.00000
      3      -7.0765      1.00000
      4      -5.2555      1.00000
      5      -2.8667      1.00000
      6      -0.0999      1.00000
      7       2.9553      1.02809
      8       5.7263     -0.00000
      9       6.5855     -0.00000
     10       7.3378     -0.00000
     11       7.9644     -0.00000
     12       9.0613      0.00000
     13       9.2065      0.00000
     14       9.4089      0.00000
     15      10.7174      0.00000
     16      12.1326      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.4591      1.00000
      3      -7.0765      1.00000
      4      -5.2555      1.00000
      5      -2.8667      1.00000
      6      -0.0999      1.00000
      7       2.9553      1.02809
      8       5.7263     -0.00000
      9       6.5855     -0.00000
     10       7.3378     -0.00000
     11       7.9644     -0.00000
     12       9.0613      0.00000
     13       9.2065      0.00000
     14       9.4088      0.00000
     15      10.7174      0.00000
     16      12.1324      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3498      1.00000
      2      -8.4591      1.00000
      3      -7.0765      1.00000
      4      -5.2555      1.00000
      5      -2.8667      1.00000
      6      -0.0999      1.00000
      7       2.9553      1.02809
      8       5.7263     -0.00000
      9       6.5855     -0.00000
     10       7.3378     -0.00000
     11       7.9644     -0.00000
     12       9.0613      0.00000
     13       9.2065      0.00000
     14       9.4089      0.00000
     15      10.7174      0.00000
     16      12.1408      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4908      1.00000
      2      -6.5927      1.00000
      3      -5.2052      1.00000
      4      -3.3736      1.00000
      5      -0.9905      1.00000
      6       1.5887      1.00000
      7       2.6035      1.00029
      8       3.5665     -0.00740
      9       4.8208     -0.00000
     10       5.0489     -0.00000
     11       6.5151     -0.00000
     12       7.5810     -0.00000
     13       8.1997     -0.00000
     14       8.6552      0.00000
     15      10.4967      0.00000
     16      10.7916      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4908      1.00000
      2      -6.5927      1.00000
      3      -5.2052      1.00000
      4      -3.3736      1.00000
      5      -0.9905      1.00000
      6       1.5887      1.00000
      7       2.6035      1.00029
      8       3.5665     -0.00740
      9       4.8208     -0.00000
     10       5.0489     -0.00000
     11       6.5151     -0.00000
     12       7.5810     -0.00000
     13       8.1997     -0.00000
     14       8.6552      0.00000
     15      10.4963      0.00000
     16      10.7883      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4908      1.00000
      2      -6.5927      1.00000
      3      -5.2052      1.00000
      4      -3.3736      1.00000
      5      -0.9905      1.00000
      6       1.5887      1.00000
      7       2.6035      1.00029
      8       3.5665     -0.00740
      9       4.8208     -0.00000
     10       5.0489     -0.00000
     11       6.5151     -0.00000
     12       7.5810     -0.00000
     13       8.1997     -0.00000
     14       8.6552      0.00000
     15      10.4964      0.00000
     16      10.7891      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8784      1.00000
      2      -3.9736      1.00000
      3      -2.6015      1.00000
      4      -1.5325      1.00000
      5      -0.9530      1.00000
      6      -0.5427      1.00000
      7       0.8068      1.00000
      8       1.9515      1.00000
      9       2.7926      1.01276
     10       4.3940     -0.00000
     11       5.0399     -0.00000
     12       7.1746     -0.00000
     13       7.4693     -0.00000
     14       9.6195      0.00000
     15      10.0139      0.00000
     16      10.3354      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8784      1.00000
      2      -3.9736      1.00000
      3      -2.6015      1.00000
      4      -1.5325      1.00000
      5      -0.9530      1.00000
      6      -0.5427      1.00000
      7       0.8068      1.00000
      8       1.9515      1.00000
      9       2.7926      1.01276
     10       4.3940     -0.00000
     11       5.0399     -0.00000
     12       7.1746     -0.00000
     13       7.4693     -0.00000
     14       9.6195      0.00000
     15      10.0135      0.00000
     16      10.3345      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8784      1.00000
      2      -3.9736      1.00000
      3      -2.6015      1.00000
      4      -1.5325      1.00000
      5      -0.9530      1.00000
      6      -0.5427      1.00000
      7       0.8068      1.00000
      8       1.9515      1.00000
      9       2.7926      1.01276
     10       4.3940     -0.00000
     11       5.0399     -0.00000
     12       7.1746     -0.00000
     13       7.4693     -0.00000
     14       9.6195      0.00000
     15      10.0136      0.00000
     16      10.3347      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7211      1.00000
      2      -8.8317      1.00000
      3      -7.4506      1.00000
      4      -5.6330      1.00000
      5      -3.2495      1.00000
      6      -0.4724      1.00000
      7       2.6039      1.00029
      8       5.4922     -0.00000
      9       6.3177     -0.00000
     10       8.6720      0.00000
     11       8.7251      0.00000
     12       9.9283      0.00000
     13      10.0041      0.00000
     14      10.4448      0.00000
     15      10.6101      0.00000
     16      11.4422      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7211      1.00000
      2      -8.8317      1.00000
      3      -7.4506      1.00000
      4      -5.6330      1.00000
      5      -3.2495      1.00000
      6      -0.4724      1.00000
      7       2.6039      1.00029
      8       5.4922     -0.00000
      9       6.3177     -0.00000
     10       8.6720      0.00000
     11       8.7251      0.00000
     12       9.9283      0.00000
     13      10.0041      0.00000
     14      10.4448      0.00000
     15      10.6101      0.00000
     16      11.4414      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7211      1.00000
      2      -8.8317      1.00000
      3      -7.4506      1.00000
      4      -5.6330      1.00000
      5      -3.2495      1.00000
      6      -0.4724      1.00000
      7       2.6039      1.00029
      8       5.4922     -0.00000
      9       6.3177     -0.00000
     10       8.6720      0.00000
     11       8.7251      0.00000
     12       9.9283      0.00000
     13      10.0041      0.00000
     14      10.4448      0.00000
     15      10.6101      0.00000
     16      11.4408      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16      10.1413      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16      10.0131      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16      10.0450      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16       9.9837      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16      10.1354      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2352      1.00000
      2      -7.3398      1.00000
      3      -5.9538      1.00000
      4      -4.1240      1.00000
      5      -1.7294      1.00000
      6       0.9951      1.00000
      7       3.8672     -0.00000
      8       5.1390     -0.00000
      9       6.0244     -0.00000
     10       6.8367     -0.00000
     11       7.2200     -0.00000
     12       7.6026     -0.00000
     13       8.2574     -0.00000
     14       8.6240      0.00000
     15       9.0661      0.00000
     16      10.1164      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4001      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91501
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7566      0.00000
     16       9.4035      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91501
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4002      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91500
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4002      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91501
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4026      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9996      1.00000
      2      -5.0955      1.00000
      3      -3.7102      1.00000
      4      -1.8882      1.00000
      5       0.2738      1.00000
      6       0.7582      1.00000
      7       1.7551      1.00000
      8       3.0440      0.91501
      9       3.4860     -0.02205
     10       4.8190     -0.00000
     11       6.0556     -0.00000
     12       6.8135     -0.00000
     13       7.2932     -0.00000
     14       8.1741     -0.00000
     15       8.7565      0.00000
     16       9.4015      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -3.0024      1.00000
      3      -2.1154      1.00000
      4      -2.1105      1.00000
      5      -0.9845      1.00000
      6      -0.5979      1.00000
      7       0.9083      1.00000
      8       1.6436      1.00000
      9       3.5602     -0.00820
     10       3.6934     -0.00055
     11       5.7782     -0.00000
     12       6.2155     -0.00000
     13       6.8370     -0.00000
     14       7.6782     -0.00000
     15       8.7574      0.00000
     16       8.9014      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -3.0024      1.00000
      3      -2.1154      1.00000
      4      -2.1105      1.00000
      5      -0.9845      1.00000
      6      -0.5979      1.00000
      7       0.9083      1.00000
      8       1.6436      1.00000
      9       3.5602     -0.00820
     10       3.6934     -0.00055
     11       5.7782     -0.00000
     12       6.2155     -0.00000
     13       6.8370     -0.00000
     14       7.6782     -0.00000
     15       8.7574      0.00000
     16       8.9010      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -3.0024      1.00000
      3      -2.1154      1.00000
      4      -2.1105      1.00000
      5      -0.9845      1.00000
      6      -0.5979      1.00000
      7       0.9083      1.00000
      8       1.6436      1.00000
      9       3.5602     -0.00820
     10       3.6934     -0.00055
     11       5.7782     -0.00000
     12       6.2155     -0.00000
     13       6.8370     -0.00000
     14       7.6782     -0.00000
     15       8.7575      0.00000
     16       8.9019      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3734      1.00000
      2      -5.4695      1.00000
      3      -4.0827      1.00000
      4      -2.2501      1.00000
      5       0.0943      1.00000
      6       2.5363      1.00005
      7       3.5002     -0.01878
      8       3.8001     -0.00003
      9       4.5699     -0.00000
     10       4.6235     -0.00000
     11       5.5977     -0.00000
     12       5.9312     -0.00000
     13       6.3683     -0.00000
     14       7.3363     -0.00000
     15       7.9943     -0.00000
     16       8.7095      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3734      1.00000
      2      -5.4695      1.00000
      3      -4.0827      1.00000
      4      -2.2501      1.00000
      5       0.0943      1.00000
      6       2.5363      1.00005
      7       3.5002     -0.01878
      8       3.8001     -0.00003
      9       4.5699     -0.00000
     10       4.6235     -0.00000
     11       5.5977     -0.00000
     12       5.9312     -0.00000
     13       6.3683     -0.00000
     14       7.3363     -0.00000
     15       7.9943     -0.00000
     16       8.7098      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3734      1.00000
      2      -5.4695      1.00000
      3      -4.0827      1.00000
      4      -2.2501      1.00000
      5       0.0943      1.00000
      6       2.5363      1.00005
      7       3.5002     -0.01878
      8       3.8001     -0.00003
      9       4.5699     -0.00000
     10       4.6235     -0.00000
     11       5.5977     -0.00000
     12       5.9312     -0.00000
     13       6.3683     -0.00000
     14       7.3363     -0.00000
     15       7.9943     -0.00000
     16       8.7095      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2610     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2516     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2517     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2518     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2521     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7595      1.00000
      2      -2.8496      1.00000
      3      -1.4906      1.00000
      4      -0.4286      1.00000
      5       0.1383      1.00000
      6       0.5472      1.00000
      7       1.8692      1.00000
      8       2.5847      1.00018
      9       3.0018      0.99004
     10       3.5363     -0.01177
     11       4.1897     -0.00000
     12       5.3273     -0.00000
     13       5.5904     -0.00000
     14       6.3746     -0.00000
     15       7.0781     -0.00000
     16       8.2516     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8175      1.00000
      2      -0.8096      1.00000
      3      -0.7582      1.00000
      4       0.0596      1.00000
      5       0.1067      1.00000
      6       0.1232      1.00000
      7       1.1209      1.00000
      8       1.1479      1.00000
      9       1.8228      1.00000
     10       2.6895      1.00210
     11       4.0923     -0.00000
     12       4.1003     -0.00000
     13       5.9217     -0.00000
     14       5.9551     -0.00000
     15       5.9780     -0.00000
     16       8.0148     -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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.269 -62.097  -0.000  -0.127   0.000   0.000  -0.015  -0.000
-62.097  33.165   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.080   0.000  -0.000  -0.323  -0.000   0.000
 -0.127   0.059   0.000   1.687  -0.000  -0.000  -0.259   0.000
  0.000  -0.000  -0.000  -0.000   2.080   0.000   0.000  -0.323
  0.000  -0.000  -0.323  -0.000   0.000   0.050   0.000  -0.000
 -0.015   0.009  -0.000  -0.259   0.000   0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.323  -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    123.7284: real time    124.6703
    FORNL :  cpu time      0.4238: real time      0.4294
    FORCOR:  cpu time      1.9502: real time      1.9624
    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
 -----------------------------------------------------------------------------------------------
   -.128E-06 -.307E-05 0.180E+03   0.421E-13 0.267E-13 -.179E+03   0.227E-06 0.274E-05 -.114E+01
   0.250E-05 0.233E-05 0.902E+02   0.109E-14 0.602E-14 -.902E+02   -.222E-05 -.194E-05 -.284E-01
   0.405E-05 0.730E-05 -.115E+01   -.136E-12 -.854E-13 0.103E+01   -.380E-05 -.761E-05 0.149E+00
   -.340E-05 0.564E-05 -.908E+02   0.127E-12 0.777E-13 0.907E+02   0.444E-05 -.456E-05 0.618E-01
   0.798E-06 -.804E-05 -.178E+03   -.434E-13 -.220E-13 0.177E+03   -.274E-06 0.877E-05 0.949E+00
 -----------------------------------------------------------------------------------------------
   0.352E-05 0.404E-05 0.710E-02   -.971E-14 0.313E-14 0.000E+00   -.163E-05 -.260E-05 -.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.067111
      0.00000      0.00000      2.36213        -0.000000      0.000000      0.013579
      1.42873      0.82488      4.69481        -0.000000     -0.000000      0.024918
      2.85746      1.64976      7.05490         0.000001      0.000001      0.018473
      0.00000      0.00000      9.45390        -0.000000      0.000000      0.010141
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.003837


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80932415 eV

  energy  without entropy=      -13.81761289  energy(sigma->0) =      -13.81208706
 
 d Force = 0.2035367E-03[ 0.192E-03, 0.215E-03]  d Energy = 0.2016860E-03 0.185E-05
 d Force = 0.6760318E+00[ 0.676E+00, 0.676E+00]  d Ewald  = 0.6760318E+00-0.359E-08


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


    POTLOK:  cpu time      1.9501: real time      1.9620


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.603E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  17.3789
 eigenvalue spectrum of G is 17.3789


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


    WAVPRE:  cpu time      0.0061: real time      0.0743
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0506: real time      0.0509
    POTLOK:  cpu time      1.9557: real time      1.9684
    EDDIAG:  cpu time    179.8785: real time    181.5131
    CHARGE:  cpu time      0.1726: real time      0.1743
 writing wavefunctions
     LOOP+:  cpu time   1940.7169: real time   1958.9920


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


    POTLOK:  cpu time      0.7266: real time      0.7329
    SETDIJ:  cpu time      1.2332: real time      1.2391
    TRIAL :  cpu time    179.5565: real time    181.2371
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1731: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    181.6977: real time    183.3928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1614840E-01  (-0.7596017E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0019433 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -677.43058707
  -exchange      EXHF   =        33.14626756
  -V(xc)+E(xc)   XCENC  =       -83.59132950
  PAW double counting   =    100665.64795697  -100564.68435807
  entropy T*S    EENTRO =         0.00818163
  eigenvalues    EBANDS =       -33.63633486
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79316987 eV

  energy without entropy =      -13.80135150  energy(sigma->0) =      -13.79589708
  exchange ACFDT corr.  =         0.00077695  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7303
    SETDIJ:  cpu time      1.2307: real time      1.2363
    TRIAL :  cpu time    179.4396: real time    181.0963
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    181.5696: real time    183.2405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5343175E-02  (-0.7524048E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0019198 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.46560564
  -exchange      EXHF   =        33.14110557
  -V(xc)+E(xc)   XCENC  =       -83.59318338
  PAW double counting   =    100626.91382860  -100525.95010785
  entropy T*S    EENTRO =         0.00818386
  eigenvalues    EBANDS =       -34.59965364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79851305 eV

  energy without entropy =      -13.80669691  energy(sigma->0) =      -13.80124100
  exchange ACFDT corr.  =         0.00078521  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7298
    SETDIJ:  cpu time      1.2290: real time      1.2349
    TRIAL :  cpu time    180.3843: real time    182.0561
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1739: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time    182.5137: real time    184.1993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5164892E-02  (-0.4611028E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0019020 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -675.95287367
  -exchange      EXHF   =        33.13681024
  -V(xc)+E(xc)   XCENC  =       -83.59472173
  PAW double counting   =    100597.40639264  -100496.44258722
  entropy T*S    EENTRO =         0.00828501
  eigenvalues    EBANDS =       -35.11180373
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80367794 eV

  energy without entropy =      -13.81196295  energy(sigma->0) =      -13.80643961
  exchange ACFDT corr.  =         0.00071273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2277: real time      1.2335
    TRIAL :  cpu time    179.2470: real time    180.9086
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    181.3741: real time    183.0497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3378259E-02  (-0.2086065E-02)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0018911 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.11800466
  -exchange      EXHF   =        33.13564630
  -V(xc)+E(xc)   XCENC  =       -83.59519118
  PAW double counting   =    100604.51008389  -100503.54648243
  entropy T*S    EENTRO =         0.00836399
  eigenvalues    EBANDS =       -34.94831479
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80705620 eV

  energy without entropy =      -13.81542018  energy(sigma->0) =      -13.80984419
  exchange ACFDT corr.  =         0.00076625  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2288: real time      1.2347
    TRIAL :  cpu time    179.2806: real time    180.9378
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.4077: real time    183.0790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562579E-02  (-0.1035210E-02)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0018781 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.36972193
  -exchange      EXHF   =        33.13606715
  -V(xc)+E(xc)   XCENC  =       -83.59510118
  PAW double counting   =    100631.55893100  -100530.59554514
  entropy T*S    EENTRO =         0.00836672
  eigenvalues    EBANDS =       -34.69853432
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80861878 eV

  energy without entropy =      -13.81698550  energy(sigma->0) =      -13.81140768
  exchange ACFDT corr.  =         0.00080779  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2291: real time      1.2347
    TRIAL :  cpu time    178.9373: real time    180.5920
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.0653: real time    182.7339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7237653E-03  (-0.5766231E-03)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0018605 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.37897983
  -exchange      EXHF   =        33.13653735
  -V(xc)+E(xc)   XCENC  =       -83.59496487
  PAW double counting   =    100671.10031633  -100570.13712775
  entropy T*S    EENTRO =         0.00834008
  eigenvalues    EBANDS =       -34.69041214
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80934254 eV

  energy without entropy =      -13.81768262  energy(sigma->0) =      -13.81212257
  exchange ACFDT corr.  =         0.00081075  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2292: real time      1.2348
    TRIAL :  cpu time    178.8952: real time    180.5409
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1728: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    181.0238: real time    182.6833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3746409E-03  (-0.2938923E-03)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0018401 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.29271639
  -exchange      EXHF   =        33.13685265
  -V(xc)+E(xc)   XCENC  =       -83.59486562
  PAW double counting   =    100720.64466026  -100619.68152867
  entropy T*S    EENTRO =         0.00833653
  eigenvalues    EBANDS =       -34.77738115
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80971718 eV

  energy without entropy =      -13.81805372  energy(sigma->0) =      -13.81249603
  exchange ACFDT corr.  =         0.00079877  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7306
    SETDIJ:  cpu time      1.2378: real time      1.2434
    TRIAL :  cpu time    180.2023: real time    181.8449
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    182.3394: real time    183.9957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240648E-03  (-0.1796301E-03)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0018194 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.29476253
  -exchange      EXHF   =        33.13715756
  -V(xc)+E(xc)   XCENC  =       -83.59475852
  PAW double counting   =    100775.61060606  -100674.64751962
  entropy T*S    EENTRO =         0.00835126
  eigenvalues    EBANDS =       -34.77592238
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80994125 eV

  energy without entropy =      -13.81829251  energy(sigma->0) =      -13.81272500
  exchange ACFDT corr.  =         0.00079707  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7306
    SETDIJ:  cpu time      1.2362: real time      1.2419
    TRIAL :  cpu time    179.3556: real time    181.0117
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    181.4914: real time    183.1614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1490886E-03  (-0.1147474E-03)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0017986 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.36046257
  -exchange      EXHF   =        33.13737030
  -V(xc)+E(xc)   XCENC  =       -83.59468812
  PAW double counting   =    100829.75431342  -100728.79119475
  entropy T*S    EENTRO =         0.00836050
  eigenvalues    EBANDS =       -34.71070154
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81009034 eV

  energy without entropy =      -13.81845084  energy(sigma->0) =      -13.81287717
  exchange ACFDT corr.  =         0.00080436  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7294
    SETDIJ:  cpu time      1.2313: real time      1.2373
    TRIAL :  cpu time    179.9703: real time    181.6165
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.1000: real time    183.7602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8928549E-04  (-0.7088849E-04)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0017789 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.38467806
  -exchange      EXHF   =        33.13732184
  -V(xc)+E(xc)   XCENC  =       -83.59471069
  PAW double counting   =    100878.89990378  -100777.93673719
  entropy T*S    EENTRO =         0.00835861
  eigenvalues    EBANDS =       -34.68656146
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81017962 eV

  energy without entropy =      -13.81853823  energy(sigma->0) =      -13.81296583
  exchange ACFDT corr.  =         0.00080869  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7307
    SETDIJ:  cpu time      1.2317: real time      1.2372
    TRIAL :  cpu time    180.3849: real time    182.0480
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    182.5164: real time    184.1931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5242180E-04  (-0.3496759E-04)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0017619 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.35104785
  -exchange      EXHF   =        33.13710291
  -V(xc)+E(xc)   XCENC  =       -83.59479070
  PAW double counting   =    100921.05503262  -100820.09188024
  entropy T*S    EENTRO =         0.00835500
  eigenvalues    EBANDS =       -34.71992905
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81023204 eV

  energy without entropy =      -13.81858704  energy(sigma->0) =      -13.81301704
  exchange ACFDT corr.  =         0.00080719  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2317: real time      1.2374
    TRIAL :  cpu time    179.7757: real time    181.4172
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1732: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    181.9068: real time    183.5626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2609336E-04  (-0.1516186E-04)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0017476 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.31815409
  -exchange      EXHF   =        33.13695061
  -V(xc)+E(xc)   XCENC  =       -83.59484925
  PAW double counting   =    100957.03314217  -100856.06997771
  entropy T*S    EENTRO =         0.00835711
  eigenvalues    EBANDS =       -34.75264653
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81025814 eV

  energy without entropy =      -13.81861525  energy(sigma->0) =      -13.81304384
  exchange ACFDT corr.  =         0.00080520  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2371: real time      1.2430
    TRIAL :  cpu time    179.5924: real time    181.2334
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1737: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    181.7297: real time    183.3843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194610E-04  (-0.7755552E-05)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0017358 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.31922159
  -exchange      EXHF   =        33.13693997
  -V(xc)+E(xc)   XCENC  =       -83.59485845
  PAW double counting   =    100988.29741069  -100887.33426892
  entropy T*S    EENTRO =         0.00836164
  eigenvalues    EBANDS =       -34.75155055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81027008 eV

  energy without entropy =      -13.81863172  energy(sigma->0) =      -13.81305730
  exchange ACFDT corr.  =         0.00080626  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2338: real time      1.2394
    TRIAL :  cpu time    180.3285: real time    181.9634
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    179.7528: real time    181.4032
    CHARGE:  cpu time      0.1726: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    362.2145: real time    365.5140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5739552E-05  (-0.4325313E-05)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0017259 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.16553741
  -Hartree energ DENC   =      -676.33639213
  -exchange      EXHF   =        33.13702718
  -V(xc)+E(xc)   XCENC  =       -83.59484489
  PAW double counting   =    101015.10684258  -100914.14374140
  entropy T*S    EENTRO =         0.00836348
  eigenvalues    EBANDS =       -34.73441941
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81027582 eV

  energy without entropy =      -13.81863930  energy(sigma->0) =      -13.81306365
  exchange ACFDT corr.  =         0.00080859  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0159


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8367       2 -69.8459       3 -69.7567       4 -69.8679       5 -69.8446
 
 
 
 E-fermi :   3.1697     XC(G=0):  -5.1380     alpha+bet : -8.9779

 Fermi energy:         3.1697471315

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8128      1.00000
      2      -9.9334      1.00000
      3      -8.5616      1.00000
      4      -6.7619      1.00000
      5      -4.4116      1.00000
      6      -1.5998      1.00000
      7       1.4695      1.00000
      8       4.5293     -0.00000
      9       5.3908     -0.00000
     10       7.9102     -0.00000
     11       7.9298     -0.00000
     12      11.8793      0.00000
     13      12.1314      0.00000
     14      16.1331      0.00000
     15      16.1374      0.00000
     16      16.1451      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4417      1.00000
      2      -9.5612      1.00000
      3      -8.1878      1.00000
      4      -6.3844      1.00000
      5      -4.0270      1.00000
      6      -1.2237      1.00000
      7       1.8490      1.00000
      8       4.8538     -0.00000
      9       5.7006     -0.00000
     10       8.2046     -0.00000
     11       8.2235     -0.00000
     12      11.8968      0.00000
     13      12.1744      0.00000
     14      12.2590      0.00000
     15      12.9196      0.00000
     16      13.7733      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4417      1.00000
      2      -9.5612      1.00000
      3      -8.1878      1.00000
      4      -6.3844      1.00000
      5      -4.0270      1.00000
      6      -1.2237      1.00000
      7       1.8490      1.00000
      8       4.8538     -0.00000
      9       5.7006     -0.00000
     10       8.2046     -0.00000
     11       8.2235     -0.00000
     12      11.8968      0.00000
     13      12.1744      0.00000
     14      12.2590      0.00000
     15      12.9197      0.00000
     16      13.7967      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4417      1.00000
      2      -9.5612      1.00000
      3      -8.1878      1.00000
      4      -6.3844      1.00000
      5      -4.0270      1.00000
      6      -1.2237      1.00000
      7       1.8490      1.00000
      8       4.8538     -0.00000
      9       5.7006     -0.00000
     10       8.2046     -0.00000
     11       8.2235     -0.00000
     12      11.8968      0.00000
     13      12.1744      0.00000
     14      12.2590      0.00000
     15      12.9196      0.00000
     16      13.7545      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3282      1.00000
      2      -8.4435      1.00000
      3      -7.0659      1.00000
      4      -5.2516      1.00000
      5      -2.8764      1.00000
      6      -0.1007      1.00000
      7       2.9421      1.03409
      8       5.7154     -0.00000
      9       6.5812     -0.00000
     10       7.3529     -0.00000
     11       7.9771     -0.00000
     12       9.0596      0.00000
     13       9.2121      0.00000
     14       9.4038      0.00000
     15      10.7212      0.00000
     16      12.1596      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3282      1.00000
      2      -8.4435      1.00000
      3      -7.0659      1.00000
      4      -5.2516      1.00000
      5      -2.8764      1.00000
      6      -0.1007      1.00000
      7       2.9421      1.03409
      8       5.7154     -0.00000
      9       6.5812     -0.00000
     10       7.3529     -0.00000
     11       7.9771     -0.00000
     12       9.0596      0.00000
     13       9.2121      0.00000
     14       9.4038      0.00000
     15      10.7212      0.00000
     16      12.1533      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3282      1.00000
      2      -8.4435      1.00000
      3      -7.0659      1.00000
      4      -5.2516      1.00000
      5      -2.8764      1.00000
      6      -0.1007      1.00000
      7       2.9421      1.03409
      8       5.7154     -0.00000
      9       6.5812     -0.00000
     10       7.3529     -0.00000
     11       7.9771     -0.00000
     12       9.0596      0.00000
     13       9.2121      0.00000
     14       9.4038      0.00000
     15      10.7212      0.00000
     16      12.1531      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4689      1.00000
      2      -6.5769      1.00000
      3      -5.1943      1.00000
      4      -3.3693      1.00000
      5      -0.9995      1.00000
      6       1.5920      1.00000
      7       2.6207      1.00037
      8       3.5799     -0.00672
      9       4.8271     -0.00000
     10       5.0412     -0.00000
     11       6.5193     -0.00000
     12       7.5670     -0.00000
     13       8.1941     -0.00000
     14       8.6469      0.00000
     15      10.4917      0.00000
     16      10.7801      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4689      1.00000
      2      -6.5769      1.00000
      3      -5.1943      1.00000
      4      -3.3693      1.00000
      5      -0.9995      1.00000
      6       1.5920      1.00000
      7       2.6207      1.00037
      8       3.5799     -0.00672
      9       4.8271     -0.00000
     10       5.0412     -0.00000
     11       6.5193     -0.00000
     12       7.5670     -0.00000
     13       8.1941     -0.00000
     14       8.6469      0.00000
     15      10.4917      0.00000
     16      10.7789      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4689      1.00000
      2      -6.5769      1.00000
      3      -5.1943      1.00000
      4      -3.3693      1.00000
      5      -0.9995      1.00000
      6       1.5920      1.00000
      7       2.6207      1.00037
      8       3.5799     -0.00672
      9       4.8271     -0.00000
     10       5.0412     -0.00000
     11       6.5193     -0.00000
     12       7.5670     -0.00000
     13       8.1941     -0.00000
     14       8.6469      0.00000
     15      10.4920      0.00000
     16      10.7839      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8562      1.00000
      2      -3.9576      1.00000
      3      -2.5900      1.00000
      4      -1.5102      1.00000
      5      -0.9434      1.00000
      6      -0.5309      1.00000
      7       0.8147      1.00000
      8       1.9447      1.00000
      9       2.7961      1.01200
     10       4.3934     -0.00000
     11       5.0307     -0.00000
     12       7.1644     -0.00000
     13       7.4651     -0.00000
     14       9.6057      0.00000
     15      10.0099      0.00000
     16      10.3294      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8562      1.00000
      2      -3.9576      1.00000
      3      -2.5900      1.00000
      4      -1.5102      1.00000
      5      -0.9434      1.00000
      6      -0.5309      1.00000
      7       0.8147      1.00000
      8       1.9447      1.00000
      9       2.7961      1.01200
     10       4.3934     -0.00000
     11       5.0307     -0.00000
     12       7.1644     -0.00000
     13       7.4651     -0.00000
     14       9.6057      0.00000
     15      10.0099      0.00000
     16      10.3291      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8562      1.00000
      2      -3.9576      1.00000
      3      -2.5900      1.00000
      4      -1.5102      1.00000
      5      -0.9434      1.00000
      6      -0.5309      1.00000
      7       0.8147      1.00000
      8       1.9447      1.00000
      9       2.7961      1.01200
     10       4.3934     -0.00000
     11       5.0307     -0.00000
     12       7.1644     -0.00000
     13       7.4651     -0.00000
     14       9.6057      0.00000
     15      10.0098      0.00000
     16      10.3310      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6995      1.00000
      2      -8.8162      1.00000
      3      -7.4400      1.00000
      4      -5.6291      1.00000
      5      -3.2592      1.00000
      6      -0.4731      1.00000
      7       2.5903      1.00017
      8       5.4779     -0.00000
      9       6.3122     -0.00000
     10       8.6690      0.00000
     11       8.7236      0.00000
     12       9.9443      0.00000
     13      10.0192      0.00000
     14      10.4593      0.00000
     15      10.6245      0.00000
     16      11.4516      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6995      1.00000
      2      -8.8162      1.00000
      3      -7.4400      1.00000
      4      -5.6291      1.00000
      5      -3.2592      1.00000
      6      -0.4731      1.00000
      7       2.5903      1.00017
      8       5.4779     -0.00000
      9       6.3122     -0.00000
     10       8.6690      0.00000
     11       8.7236      0.00000
     12       9.9443      0.00000
     13      10.0192      0.00000
     14      10.4593      0.00000
     15      10.6245      0.00000
     16      11.4516      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6995      1.00000
      2      -8.8162      1.00000
      3      -7.4400      1.00000
      4      -5.6291      1.00000
      5      -3.2592      1.00000
      6      -0.4731      1.00000
      7       2.5903      1.00017
      8       5.4779     -0.00000
      9       6.3122     -0.00000
     10       8.6690      0.00000
     11       8.7236      0.00000
     12       9.9443      0.00000
     13      10.0192      0.00000
     14      10.4593      0.00000
     15      10.6245      0.00000
     16      11.4597      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16      10.1336      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16       9.9723      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16       9.9653      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16       9.9896      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16       9.9739      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6338      0.00000
     15       9.0752      0.00000
     16       9.9718      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91574
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3964      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91574
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3944      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91573
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7481      0.00000
     16       9.3952      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91574
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3971      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91574
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7481      0.00000
     16       9.3960      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91574
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3978      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9984      1.00000
      2      -2.9802      1.00000
      3      -2.0989      1.00000
      4      -2.0946      1.00000
      5      -0.9716      1.00000
      6      -0.5875      1.00000
      7       0.9127      1.00000
      8       1.6469      1.00000
      9       3.5532     -0.01028
     10       3.6834     -0.00083
     11       5.7837     -0.00000
     12       6.2138     -0.00000
     13       6.8515     -0.00000
     14       7.6892     -0.00000
     15       8.7435      0.00000
     16       8.9085      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9984      1.00000
      2      -2.9802      1.00000
      3      -2.0989      1.00000
      4      -2.0946      1.00000
      5      -0.9716      1.00000
      6      -0.5875      1.00000
      7       0.9127      1.00000
      8       1.6469      1.00000
      9       3.5532     -0.01028
     10       3.6834     -0.00083
     11       5.7837     -0.00000
     12       6.2138     -0.00000
     13       6.8515     -0.00000
     14       7.6892     -0.00000
     15       8.7435      0.00000
     16       8.9085      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9984      1.00000
      2      -2.9802      1.00000
      3      -2.0989      1.00000
      4      -2.0946      1.00000
      5      -0.9716      1.00000
      6      -0.5875      1.00000
      7       0.9127      1.00000
      8       1.6469      1.00000
      9       3.5532     -0.01028
     10       3.6834     -0.00083
     11       5.7837     -0.00000
     12       6.2138     -0.00000
     13       6.8515     -0.00000
     14       7.6892     -0.00000
     15       8.7435      0.00000
     16       8.9085      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3514      1.00000
      2      -5.4537      1.00000
      3      -4.0717      1.00000
      4      -2.2457      1.00000
      5       0.0860      1.00000
      6       2.5421      1.00004
      7       3.5200     -0.01629
      8       3.8172     -0.00002
      9       4.5837     -0.00000
     10       4.6372     -0.00000
     11       5.6099     -0.00000
     12       5.9353     -0.00000
     13       6.3611     -0.00000
     14       7.3396     -0.00000
     15       7.9967     -0.00000
     16       8.6949      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3514      1.00000
      2      -5.4537      1.00000
      3      -4.0717      1.00000
      4      -2.2457      1.00000
      5       0.0860      1.00000
      6       2.5421      1.00004
      7       3.5200     -0.01629
      8       3.8172     -0.00002
      9       4.5837     -0.00000
     10       4.6372     -0.00000
     11       5.6099     -0.00000
     12       5.9353     -0.00000
     13       6.3611     -0.00000
     14       7.3396     -0.00000
     15       7.9967     -0.00000
     16       8.6975      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3514      1.00000
      2      -5.4537      1.00000
      3      -4.0717      1.00000
      4      -2.2457      1.00000
      5       0.0860      1.00000
      6       2.5421      1.00004
      7       3.5200     -0.01629
      8       3.8172     -0.00002
      9       4.5837     -0.00000
     10       4.6372     -0.00000
     11       5.6099     -0.00000
     12       5.9353     -0.00000
     13       6.3611     -0.00000
     14       7.3396     -0.00000
     15       7.9967     -0.00000
     16       8.6957      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98710
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2424     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98710
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2432     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98709
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2418     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98710
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2416     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98709
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2415     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98709
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2416     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7934      1.00000
      2      -0.7878      1.00000
      3      -0.7359      1.00000
      4       0.0760      1.00000
      5       0.1250      1.00000
      6       0.1379      1.00000
      7       1.1366      1.00000
      8       1.1588      1.00000
      9       1.8310      1.00000
     10       2.6941      1.00197
     11       4.0982     -0.00000
     12       4.0990     -0.00000
     13       5.9180     -0.00000
     14       5.9403     -0.00000
     15       5.9671     -0.00000
     16       8.0202     -0.00000
 Fermi energy:         3.1697471315

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8128      1.00000
      2      -9.9334      1.00000
      3      -8.5616      1.00000
      4      -6.7619      1.00000
      5      -4.4116      1.00000
      6      -1.5998      1.00000
      7       1.4695      1.00000
      8       4.5293     -0.00000
      9       5.3908     -0.00000
     10       7.9102     -0.00000
     11       7.9298     -0.00000
     12      11.8793      0.00000
     13      12.1314      0.00000
     14      16.1341      0.00000
     15      16.1349      0.00000
     16      16.1844      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4417      1.00000
      2      -9.5612      1.00000
      3      -8.1878      1.00000
      4      -6.3844      1.00000
      5      -4.0270      1.00000
      6      -1.2237      1.00000
      7       1.8490      1.00000
      8       4.8538     -0.00000
      9       5.7006     -0.00000
     10       8.2046     -0.00000
     11       8.2235     -0.00000
     12      11.8968      0.00000
     13      12.1744      0.00000
     14      12.2590      0.00000
     15      12.9196      0.00000
     16      13.7545      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4417      1.00000
      2      -9.5612      1.00000
      3      -8.1878      1.00000
      4      -6.3844      1.00000
      5      -4.0270      1.00000
      6      -1.2237      1.00000
      7       1.8490      1.00000
      8       4.8538     -0.00000
      9       5.7006     -0.00000
     10       8.2046     -0.00000
     11       8.2235     -0.00000
     12      11.8968      0.00000
     13      12.1744      0.00000
     14      12.2590      0.00000
     15      12.9196      0.00000
     16      13.7570      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4417      1.00000
      2      -9.5612      1.00000
      3      -8.1878      1.00000
      4      -6.3844      1.00000
      5      -4.0270      1.00000
      6      -1.2237      1.00000
      7       1.8490      1.00000
      8       4.8538     -0.00000
      9       5.7006     -0.00000
     10       8.2046     -0.00000
     11       8.2235     -0.00000
     12      11.8968      0.00000
     13      12.1744      0.00000
     14      12.2590      0.00000
     15      12.9196      0.00000
     16      13.7570      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3282      1.00000
      2      -8.4435      1.00000
      3      -7.0659      1.00000
      4      -5.2516      1.00000
      5      -2.8764      1.00000
      6      -0.1007      1.00000
      7       2.9421      1.03409
      8       5.7154     -0.00000
      9       6.5812     -0.00000
     10       7.3529     -0.00000
     11       7.9771     -0.00000
     12       9.0596      0.00000
     13       9.2121      0.00000
     14       9.4038      0.00000
     15      10.7212      0.00000
     16      12.1533      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3282      1.00000
      2      -8.4435      1.00000
      3      -7.0659      1.00000
      4      -5.2516      1.00000
      5      -2.8764      1.00000
      6      -0.1007      1.00000
      7       2.9421      1.03409
      8       5.7154     -0.00000
      9       6.5812     -0.00000
     10       7.3529     -0.00000
     11       7.9771     -0.00000
     12       9.0596      0.00000
     13       9.2121      0.00000
     14       9.4038      0.00000
     15      10.7212      0.00000
     16      12.1532      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3282      1.00000
      2      -8.4435      1.00000
      3      -7.0659      1.00000
      4      -5.2516      1.00000
      5      -2.8764      1.00000
      6      -0.1007      1.00000
      7       2.9421      1.03409
      8       5.7154     -0.00000
      9       6.5812     -0.00000
     10       7.3529     -0.00000
     11       7.9771     -0.00000
     12       9.0596      0.00000
     13       9.2121      0.00000
     14       9.4038      0.00000
     15      10.7212      0.00000
     16      12.1577      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4689      1.00000
      2      -6.5769      1.00000
      3      -5.1943      1.00000
      4      -3.3693      1.00000
      5      -0.9995      1.00000
      6       1.5920      1.00000
      7       2.6207      1.00037
      8       3.5799     -0.00672
      9       4.8271     -0.00000
     10       5.0412     -0.00000
     11       6.5193     -0.00000
     12       7.5670     -0.00000
     13       8.1941     -0.00000
     14       8.6469      0.00000
     15      10.4921      0.00000
     16      10.7834      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4689      1.00000
      2      -6.5769      1.00000
      3      -5.1943      1.00000
      4      -3.3693      1.00000
      5      -0.9995      1.00000
      6       1.5920      1.00000
      7       2.6207      1.00037
      8       3.5798     -0.00672
      9       4.8271     -0.00000
     10       5.0412     -0.00000
     11       6.5193     -0.00000
     12       7.5670     -0.00000
     13       8.1941     -0.00000
     14       8.6469      0.00000
     15      10.4918      0.00000
     16      10.7807      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4689      1.00000
      2      -6.5769      1.00000
      3      -5.1943      1.00000
      4      -3.3693      1.00000
      5      -0.9995      1.00000
      6       1.5920      1.00000
      7       2.6207      1.00037
      8       3.5798     -0.00672
      9       4.8271     -0.00000
     10       5.0412     -0.00000
     11       6.5193     -0.00000
     12       7.5670     -0.00000
     13       8.1941     -0.00000
     14       8.6469      0.00000
     15      10.4918      0.00000
     16      10.7813      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8562      1.00000
      2      -3.9576      1.00000
      3      -2.5900      1.00000
      4      -1.5102      1.00000
      5      -0.9434      1.00000
      6      -0.5309      1.00000
      7       0.8147      1.00000
      8       1.9447      1.00000
      9       2.7961      1.01200
     10       4.3934     -0.00000
     11       5.0307     -0.00000
     12       7.1644     -0.00000
     13       7.4651     -0.00000
     14       9.6057      0.00000
     15      10.0103      0.00000
     16      10.3308      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8562      1.00000
      2      -3.9576      1.00000
      3      -2.5900      1.00000
      4      -1.5102      1.00000
      5      -0.9434      1.00000
      6      -0.5309      1.00000
      7       0.8147      1.00000
      8       1.9447      1.00000
      9       2.7961      1.01200
     10       4.3934     -0.00000
     11       5.0307     -0.00000
     12       7.1644     -0.00000
     13       7.4651     -0.00000
     14       9.6057      0.00000
     15      10.0100      0.00000
     16      10.3291      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8562      1.00000
      2      -3.9576      1.00000
      3      -2.5900      1.00000
      4      -1.5102      1.00000
      5      -0.9434      1.00000
      6      -0.5309      1.00000
      7       0.8147      1.00000
      8       1.9447      1.00000
      9       2.7961      1.01200
     10       4.3934     -0.00000
     11       5.0307     -0.00000
     12       7.1644     -0.00000
     13       7.4651     -0.00000
     14       9.6057      0.00000
     15      10.0101      0.00000
     16      10.3295      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6995      1.00000
      2      -8.8162      1.00000
      3      -7.4400      1.00000
      4      -5.6291      1.00000
      5      -3.2592      1.00000
      6      -0.4732      1.00000
      7       2.5903      1.00017
      8       5.4779     -0.00000
      9       6.3122     -0.00000
     10       8.6690      0.00000
     11       8.7236      0.00000
     12       9.9443      0.00000
     13      10.0192      0.00000
     14      10.4593      0.00000
     15      10.6245      0.00000
     16      11.4525      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6995      1.00000
      2      -8.8162      1.00000
      3      -7.4400      1.00000
      4      -5.6291      1.00000
      5      -3.2592      1.00000
      6      -0.4732      1.00000
      7       2.5903      1.00017
      8       5.4779     -0.00000
      9       6.3122     -0.00000
     10       8.6690      0.00000
     11       8.7236      0.00000
     12       9.9443      0.00000
     13      10.0192      0.00000
     14      10.4593      0.00000
     15      10.6245      0.00000
     16      11.4520      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6995      1.00000
      2      -8.8162      1.00000
      3      -7.4400      1.00000
      4      -5.6291      1.00000
      5      -3.2592      1.00000
      6      -0.4732      1.00000
      7       2.5903      1.00017
      8       5.4779     -0.00000
      9       6.3122     -0.00000
     10       8.6690      0.00000
     11       8.7236      0.00000
     12       9.9443      0.00000
     13      10.0192      0.00000
     14      10.4593      0.00000
     15      10.6245      0.00000
     16      11.4517      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16      10.1334      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6338      0.00000
     15       9.0752      0.00000
     16       9.9991      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16      10.0272      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16       9.9755      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16      10.1271      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2134      1.00000
      2      -7.3241      1.00000
      3      -5.9431      1.00000
      4      -4.1199      1.00000
      5      -1.7390      1.00000
      6       0.9946      1.00000
      7       3.8600     -0.00001
      8       5.1538     -0.00000
      9       6.0377     -0.00000
     10       6.8296     -0.00000
     11       7.2286     -0.00000
     12       7.5985     -0.00000
     13       8.2722     -0.00000
     14       8.6337      0.00000
     15       9.0752      0.00000
     16      10.1039      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91575
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3937      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91575
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7481      0.00000
     16       9.3992      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91575
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3939      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91575
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3942      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91575
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3958      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9776      1.00000
      2      -5.0796      1.00000
      3      -3.6990      1.00000
      4      -1.8835      1.00000
      5       0.2744      1.00000
      6       0.7747      1.00000
      7       1.7665      1.00000
      8       3.0512      0.91575
      9       3.4888     -0.02319
     10       4.8236     -0.00000
     11       6.0502     -0.00000
     12       6.8127     -0.00000
     13       7.3017     -0.00000
     14       8.1821     -0.00000
     15       8.7482      0.00000
     16       9.3949      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9984      1.00000
      2      -2.9802      1.00000
      3      -2.0989      1.00000
      4      -2.0946      1.00000
      5      -0.9716      1.00000
      6      -0.5875      1.00000
      7       0.9127      1.00000
      8       1.6469      1.00000
      9       3.5532     -0.01028
     10       3.6834     -0.00083
     11       5.7837     -0.00000
     12       6.2138     -0.00000
     13       6.8515     -0.00000
     14       7.6892     -0.00000
     15       8.7435      0.00000
     16       8.9086      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9984      1.00000
      2      -2.9802      1.00000
      3      -2.0989      1.00000
      4      -2.0946      1.00000
      5      -0.9716      1.00000
      6      -0.5875      1.00000
      7       0.9127      1.00000
      8       1.6469      1.00000
      9       3.5532     -0.01028
     10       3.6834     -0.00083
     11       5.7837     -0.00000
     12       6.2138     -0.00000
     13       6.8515     -0.00000
     14       7.6892     -0.00000
     15       8.7435      0.00000
     16       8.9085      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9984      1.00000
      2      -2.9802      1.00000
      3      -2.0989      1.00000
      4      -2.0946      1.00000
      5      -0.9716      1.00000
      6      -0.5875      1.00000
      7       0.9127      1.00000
      8       1.6469      1.00000
      9       3.5532     -0.01028
     10       3.6834     -0.00083
     11       5.7837     -0.00000
     12       6.2138     -0.00000
     13       6.8515     -0.00000
     14       7.6892     -0.00000
     15       8.7434      0.00000
     16       8.9089      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3514      1.00000
      2      -5.4537      1.00000
      3      -4.0717      1.00000
      4      -2.2457      1.00000
      5       0.0860      1.00000
      6       2.5421      1.00004
      7       3.5200     -0.01629
      8       3.8172     -0.00002
      9       4.5837     -0.00000
     10       4.6372     -0.00000
     11       5.6099     -0.00000
     12       5.9353     -0.00000
     13       6.3611     -0.00000
     14       7.3396     -0.00000
     15       7.9967     -0.00000
     16       8.6949      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3514      1.00000
      2      -5.4537      1.00000
      3      -4.0717      1.00000
      4      -2.2457      1.00000
      5       0.0860      1.00000
      6       2.5421      1.00004
      7       3.5200     -0.01629
      8       3.8172     -0.00002
      9       4.5837     -0.00000
     10       4.6372     -0.00000
     11       5.6099     -0.00000
     12       5.9353     -0.00000
     13       6.3611     -0.00000
     14       7.3396     -0.00000
     15       7.9967     -0.00000
     16       8.6950      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3514      1.00000
      2      -5.4537      1.00000
      3      -4.0717      1.00000
      4      -2.2457      1.00000
      5       0.0860      1.00000
      6       2.5421      1.00004
      7       3.5200     -0.01629
      8       3.8172     -0.00002
      9       4.5837     -0.00000
     10       4.6372     -0.00000
     11       5.6099     -0.00000
     12       5.9353     -0.00000
     13       6.3611     -0.00000
     14       7.3396     -0.00000
     15       7.9967     -0.00000
     16       8.6949      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98709
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2463     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98710
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2417     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98710
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2416     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98709
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2415     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98709
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2422     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7371      1.00000
      2      -2.8334      1.00000
      3      -1.4790      1.00000
      4      -0.4061      1.00000
      5       0.1481      1.00000
      6       0.5595      1.00000
      7       1.8772      1.00000
      8       2.5958      1.00019
      9       3.0116      0.98710
     10       3.5464     -0.01141
     11       4.1943     -0.00000
     12       5.3327     -0.00000
     13       5.5908     -0.00000
     14       6.3673     -0.00000
     15       7.0809     -0.00000
     16       8.2416     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7933      1.00000
      2      -0.7878      1.00000
      3      -0.7359      1.00000
      4       0.0760      1.00000
      5       0.1250      1.00000
      6       0.1379      1.00000
      7       1.1366      1.00000
      8       1.1588      1.00000
      9       1.8310      1.00000
     10       2.6941      1.00197
     11       4.0982     -0.00000
     12       4.0990     -0.00000
     13       5.9180     -0.00000
     14       5.9403     -0.00000
     15       5.9671     -0.00000
     16       8.0153     -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  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.339 -62.132  -0.000  -0.157   0.000   0.000  -0.010  -0.000
-62.132  33.183   0.000   0.075  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.077   0.000  -0.000  -0.322  -0.000   0.000
 -0.157   0.075   0.000   1.673  -0.000  -0.000  -0.257   0.000
  0.000  -0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.010   0.007  -0.000  -0.257   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -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    124.9919: real time    125.9445
    FORNL :  cpu time      0.4242: real time      0.4305
    FORCOR:  cpu time      1.9662: real time      1.9779
    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
 -----------------------------------------------------------------------------------------------
   0.840E-06 -.426E-05 0.179E+03   0.380E-13 0.300E-13 -.178E+03   -.590E-06 0.448E-05 -.107E+01
   0.378E-05 0.708E-05 0.901E+02   0.102E-14 -.417E-14 -.900E+02   -.480E-05 -.709E-05 -.310E-01
   0.909E-05 0.894E-05 -.820E+00   -.127E-12 -.728E-13 0.740E+00   -.113E-04 -.137E-04 0.976E-01
   -.658E-05 0.648E-05 -.904E+02   0.119E-12 0.764E-13 0.904E+02   0.683E-05 -.644E-05 0.278E-01
   0.997E-05 0.135E-04 -.178E+03   -.408E-13 -.262E-13 0.177E+03   -.991E-05 -.138E-04 0.934E+00
 -----------------------------------------------------------------------------------------------
   0.182E-04 0.337E-04 0.252E-01   -.971E-14 0.313E-14 0.000E+00   -.198E-04 -.366E-04 -.455E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000001     -0.036639
      0.00000      0.00000      2.37280        -0.000000      0.000001      0.011533
      1.42873      0.82488      4.71367        -0.000002     -0.000004      0.018885
      2.85746      1.64976      7.07524         0.000001      0.000001      0.002137
      0.00000      0.00000      9.47249         0.000001      0.000001      0.004084
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000004     -0.022083


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.81027582 eV

  energy  without entropy=      -13.81863930  energy(sigma->0) =      -13.81306365
 
 d Force = 0.8885730E-03[ 0.598E-03, 0.118E-02]  d Energy = 0.9516684E-03-0.631E-04
 d Force = 0.4192786E+01[ 0.418E+01, 0.420E+01]  d Ewald  = 0.4192786E+01-0.777E-06


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


    POTLOK:  cpu time      1.9688: real time      1.9808


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.246E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  34.9542
 eigenvalue spectrum of G is 34.9542


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


    WAVPRE:  cpu time      0.0061: real time      0.0569
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0507: real time      0.0510
    POTLOK:  cpu time      1.9689: real time      1.9814
    EDDIAG:  cpu time    178.3903: real time    180.0256
    CHARGE:  cpu time      0.1720: real time      0.1736
 writing wavefunctions
     LOOP+:  cpu time   3035.4152: real time   3063.4259


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


    POTLOK:  cpu time      0.7248: real time      0.7312
    SETDIJ:  cpu time      1.2321: real time      1.2378
    TRIAL :  cpu time    179.2125: real time    180.8341
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1733: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    181.3512: real time    182.9871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5684060E-02  (-0.2937238E-02)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0018911 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.62396686
  -exchange      EXHF   =        33.12924582
  -V(xc)+E(xc)   XCENC  =       -83.59737684
  PAW double counting   =    100863.97749187  -100763.01350824
  entropy T*S    EENTRO =         0.00837290
  eigenvalues    EBANDS =       -34.10784608
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80458602 eV

  energy without entropy =      -13.81295892  energy(sigma->0) =      -13.80737699
  exchange ACFDT corr.  =         0.00082555  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7302
    SETDIJ:  cpu time      1.2296: real time      1.2355
    TRIAL :  cpu time    179.5154: real time    181.1635
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1729: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    181.6445: real time    183.3066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1744877E-02  (-0.3272193E-02)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0018774 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.17009729
  -exchange      EXHF   =        33.12654624
  -V(xc)+E(xc)   XCENC  =       -83.59834167
  PAW double counting   =    100857.72732992  -100756.76336171
  entropy T*S    EENTRO =         0.00838463
  eigenvalues    EBANDS =       -34.55974158
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80633090 eV

  energy without entropy =      -13.81471553  energy(sigma->0) =      -13.80912578
  exchange ACFDT corr.  =         0.00080842  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2310: real time      1.2366
    TRIAL :  cpu time    179.4921: real time    181.1464
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.6216: real time    183.2896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940607E-02  (-0.1825009E-02)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0018668 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -673.90990202
  -exchange      EXHF   =        33.12416534
  -V(xc)+E(xc)   XCENC  =       -83.59918907
  PAW double counting   =    100857.70499309  -100756.74096183
  entropy T*S    EENTRO =         0.00843428
  eigenvalues    EBANDS =       -34.81872395
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80827151 eV

  energy without entropy =      -13.81670579  energy(sigma->0) =      -13.81108293
  exchange ACFDT corr.  =         0.00080279  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2275: real time      1.2332
    TRIAL :  cpu time    180.0413: real time    181.6985
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    182.1685: real time    183.8396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249495E-02  (-0.7249049E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0018605 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -673.96229693
  -exchange      EXHF   =        33.12340713
  -V(xc)+E(xc)   XCENC  =       -83.59948561
  PAW double counting   =    100873.83055076  -100772.86663085
  entropy T*S    EENTRO =         0.00847085
  eigenvalues    EBANDS =       -34.76646208
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80952100 eV

  energy without entropy =      -13.81799185  energy(sigma->0) =      -13.81234462
  exchange ACFDT corr.  =         0.00083274  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2271: real time      1.2328
    TRIAL :  cpu time    179.4551: real time    181.1132
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.5815: real time    183.2534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5452707E-03  (-0.3716123E-03)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0018529 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.07221944
  -exchange      EXHF   =        33.12357746
  -V(xc)+E(xc)   XCENC  =       -83.59945597
  PAW double counting   =    100896.36410193  -100795.40026936
  entropy T*S    EENTRO =         0.00847287
  eigenvalues    EBANDS =       -34.65723402
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81006627 eV

  energy without entropy =      -13.81853914  energy(sigma->0) =      -13.81289056
  exchange ACFDT corr.  =         0.00085270  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2358: real time      1.2414
    TRIAL :  cpu time    179.2000: real time    180.8480
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.3344: real time    182.9964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2342059E-03  (-0.2327169E-03)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0018435 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.08713296
  -exchange      EXHF   =        33.12388714
  -V(xc)+E(xc)   XCENC  =       -83.59936133
  PAW double counting   =    100923.35863574  -100822.39494659
  entropy T*S    EENTRO =         0.00846097
  eigenvalues    EBANDS =       -34.64281764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81030048 eV

  energy without entropy =      -13.81876145  energy(sigma->0) =      -13.81312080
  exchange ACFDT corr.  =         0.00085110  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7300
    SETDIJ:  cpu time      1.2375: real time      1.2434
    TRIAL :  cpu time    179.6977: real time    181.3540
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.8337: real time    183.5039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303432E-03  (-0.1178245E-03)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0018328 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.06026762
  -exchange      EXHF   =        33.12413685
  -V(xc)+E(xc)   XCENC  =       -83.59928070
  PAW double counting   =    100952.68610370  -100851.72245386
  entropy T*S    EENTRO =         0.00845880
  eigenvalues    EBANDS =       -34.67009243
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81043082 eV

  energy without entropy =      -13.81888962  energy(sigma->0) =      -13.81325042
  exchange ACFDT corr.  =         0.00084582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2358: real time      1.2415
    TRIAL :  cpu time    179.5922: real time    181.2225
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    181.7265: real time    183.3710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8294445E-04  (-0.6195416E-04)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0018214 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.06584176
  -exchange      EXHF   =        33.12432215
  -V(xc)+E(xc)   XCENC  =       -83.59921683
  PAW double counting   =    100982.80243855  -100881.83872319
  entropy T*S    EENTRO =         0.00846421
  eigenvalues    EBANDS =       -34.66491378
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81051376 eV

  energy without entropy =      -13.81897797  energy(sigma->0) =      -13.81333517
  exchange ACFDT corr.  =         0.00084478  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7307
    SETDIJ:  cpu time      1.2340: real time      1.2398
    TRIAL :  cpu time    178.9015: real time    180.5550
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1735: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    181.0361: real time    182.7034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5192736E-04  (-0.4186397E-04)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0018099 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.09347395
  -exchange      EXHF   =        33.12441318
  -V(xc)+E(xc)   XCENC  =       -83.59918874
  PAW double counting   =    101012.17252188  -100911.20880503
  entropy T*S    EENTRO =         0.00846749
  eigenvalues    EBANDS =       -34.63745954
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81056569 eV

  energy without entropy =      -13.81903318  energy(sigma->0) =      -13.81338819
  exchange ACFDT corr.  =         0.00084743  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time    179.5246: real time    181.1749
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.6597: real time    183.3241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3124814E-04  (-0.2818185E-04)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0017991 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.10085241
  -exchange      EXHF   =        33.12436424
  -V(xc)+E(xc)   XCENC  =       -83.59921109
  PAW double counting   =    101038.70894748  -100937.74527441
  entropy T*S    EENTRO =         0.00846653
  eigenvalues    EBANDS =       -34.63000052
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81059694 eV

  energy without entropy =      -13.81906347  energy(sigma->0) =      -13.81341912
  exchange ACFDT corr.  =         0.00084878  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7305
    SETDIJ:  cpu time      1.2311: real time      1.2370
    TRIAL :  cpu time    179.3384: real time    180.9925
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.4686: real time    183.1367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1912362E-04  (-0.1392718E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0017897 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.08389672
  -exchange      EXHF   =        33.12424314
  -V(xc)+E(xc)   XCENC  =       -83.59925622
  PAW double counting   =    101061.37973813  -100960.41605080
  entropy T*S    EENTRO =         0.00846494
  eigenvalues    EBANDS =       -34.64682241
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81061606 eV

  energy without entropy =      -13.81908100  energy(sigma->0) =      -13.81343771
  exchange ACFDT corr.  =         0.00084781  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2314: real time      1.2371
    TRIAL :  cpu time    179.0204: real time    180.6655
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    179.0587: real time    180.7162
    CHARGE:  cpu time      0.1730: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    360.2099: real time    363.5263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9996467E-05  (-0.5748480E-05)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0017820 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.84157804
  -Hartree energ DENC   =      -674.06904928
  -exchange      EXHF   =        33.12416543
  -V(xc)+E(xc)   XCENC  =       -83.59928563
  PAW double counting   =    101080.72344821  -100979.75975754
  entropy T*S    EENTRO =         0.00846584
  eigenvalues    EBANDS =       -34.66157732
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81062606 eV

  energy without entropy =      -13.81909190  energy(sigma->0) =      -13.81344801
  exchange ACFDT corr.  =         0.00084676  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0887


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8324       2 -69.8445       3 -69.7570       4 -69.8679       5 -69.8451
 
 
 
 E-fermi :   3.1750     XC(G=0):  -5.1390     alpha+bet : -8.9779

 Fermi energy:         3.1749860432

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8024      1.00000
      2      -9.9245      1.00000
      3      -8.5555      1.00000
      4      -6.7608      1.00000
      5      -4.4171      1.00000
      6      -1.6004      1.00000
      7       1.4620      1.00000
      8       4.5203     -0.00000
      9       5.3898     -0.00000
     10       7.9078     -0.00000
     11       7.9265     -0.00000
     12      11.8799      0.00000
     13      12.1266      0.00000
     14      16.1442      0.00000
     15      16.1471      0.00000
     16      16.1535      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4313      1.00000
      2      -9.5522      1.00000
      3      -8.1817      1.00000
      4      -6.3833      1.00000
      5      -4.0325      1.00000
      6      -1.2244      1.00000
      7       1.8415      1.00000
      8       4.8450     -0.00000
      9       5.6997     -0.00000
     10       8.2022     -0.00000
     11       8.2204     -0.00000
     12      11.9048      0.00000
     13      12.1777      0.00000
     14      12.2570      0.00000
     15      12.9233      0.00000
     16      13.7773      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4313      1.00000
      2      -9.5522      1.00000
      3      -8.1817      1.00000
      4      -6.3833      1.00000
      5      -4.0325      1.00000
      6      -1.2244      1.00000
      7       1.8415      1.00000
      8       4.8450     -0.00000
      9       5.6997     -0.00000
     10       8.2022     -0.00000
     11       8.2204     -0.00000
     12      11.9048      0.00000
     13      12.1777      0.00000
     14      12.2570      0.00000
     15      12.9234      0.00000
     16      13.7995      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4313      1.00000
      2      -9.5522      1.00000
      3      -8.1817      1.00000
      4      -6.3833      1.00000
      5      -4.0325      1.00000
      6      -1.2244      1.00000
      7       1.8415      1.00000
      8       4.8450     -0.00000
      9       5.6997     -0.00000
     10       8.2022     -0.00000
     11       8.2204     -0.00000
     12      11.9048      0.00000
     13      12.1777      0.00000
     14      12.2570      0.00000
     15      12.9233      0.00000
     16      13.7604      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3177      1.00000
      2      -8.4346      1.00000
      3      -7.0597      1.00000
      4      -5.2505      1.00000
      5      -2.8820      1.00000
      6      -0.1015      1.00000
      7       2.9350      1.03533
      8       5.7089     -0.00000
      9       6.5807     -0.00000
     10       7.3605     -0.00000
     11       7.9844     -0.00000
     12       9.0590      0.00000
     13       9.2156      0.00000
     14       9.4019      0.00000
     15      10.7224      0.00000
     16      12.1675      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3177      1.00000
      2      -8.4346      1.00000
      3      -7.0597      1.00000
      4      -5.2505      1.00000
      5      -2.8820      1.00000
      6      -0.1015      1.00000
      7       2.9350      1.03533
      8       5.7089     -0.00000
      9       6.5807     -0.00000
     10       7.3605     -0.00000
     11       7.9844     -0.00000
     12       9.0590      0.00000
     13       9.2156      0.00000
     14       9.4019      0.00000
     15      10.7224      0.00000
     16      12.1635      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3177      1.00000
      2      -8.4346      1.00000
      3      -7.0597      1.00000
      4      -5.2505      1.00000
      5      -2.8820      1.00000
      6      -0.1015      1.00000
      7       2.9350      1.03533
      8       5.7089     -0.00000
      9       6.5807     -0.00000
     10       7.3605     -0.00000
     11       7.9844     -0.00000
     12       9.0590      0.00000
     13       9.2156      0.00000
     14       9.4019      0.00000
     15      10.7224      0.00000
     16      12.1633      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4584      1.00000
      2      -6.5679      1.00000
      3      -5.1880      1.00000
      4      -3.3681      1.00000
      5      -1.0048      1.00000
      6       1.5932      1.00000
      7       2.6290      1.00040
      8       3.5876     -0.00636
      9       4.8310     -0.00000
     10       5.0370     -0.00000
     11       6.5205     -0.00000
     12       7.5587     -0.00000
     13       8.1933     -0.00000
     14       8.6422      0.00000
     15      10.4897      0.00000
     16      10.7762      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4584      1.00000
      2      -6.5679      1.00000
      3      -5.1880      1.00000
      4      -3.3681      1.00000
      5      -1.0048      1.00000
      6       1.5932      1.00000
      7       2.6290      1.00040
      8       3.5876     -0.00636
      9       4.8310     -0.00000
     10       5.0370     -0.00000
     11       6.5205     -0.00000
     12       7.5587     -0.00000
     13       8.1933     -0.00000
     14       8.6422      0.00000
     15      10.4897      0.00000
     16      10.7752      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4584      1.00000
      2      -6.5679      1.00000
      3      -5.1880      1.00000
      4      -3.3681      1.00000
      5      -1.0048      1.00000
      6       1.5932      1.00000
      7       2.6290      1.00040
      8       3.5876     -0.00636
      9       4.8310     -0.00000
     10       5.0370     -0.00000
     11       6.5205     -0.00000
     12       7.5587     -0.00000
     13       8.1933     -0.00000
     14       8.6422      0.00000
     15      10.4900      0.00000
     16      10.7794      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8455      1.00000
      2      -3.9483      1.00000
      3      -2.5833      1.00000
      4      -1.4993      1.00000
      5      -0.9391      1.00000
      6      -0.5242      1.00000
      7       0.8193      1.00000
      8       1.9407      1.00000
      9       2.7969      1.01134
     10       4.3927     -0.00000
     11       5.0253     -0.00000
     12       7.1585     -0.00000
     13       7.4627     -0.00000
     14       9.5976      0.00000
     15      10.0078      0.00000
     16      10.3286      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8455      1.00000
      2      -3.9483      1.00000
      3      -2.5833      1.00000
      4      -1.4993      1.00000
      5      -0.9391      1.00000
      6      -0.5242      1.00000
      7       0.8193      1.00000
      8       1.9407      1.00000
      9       2.7969      1.01135
     10       4.3927     -0.00000
     11       5.0253     -0.00000
     12       7.1585     -0.00000
     13       7.4627     -0.00000
     14       9.5976      0.00000
     15      10.0078      0.00000
     16      10.3283      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8455      1.00000
      2      -3.9483      1.00000
      3      -2.5833      1.00000
      4      -1.4993      1.00000
      5      -0.9391      1.00000
      6      -0.5242      1.00000
      7       0.8193      1.00000
      8       1.9407      1.00000
      9       2.7969      1.01135
     10       4.3927     -0.00000
     11       5.0253     -0.00000
     12       7.1585     -0.00000
     13       7.4627     -0.00000
     14       9.5976      0.00000
     15      10.0077      0.00000
     16      10.3304      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6890      1.00000
      2      -8.8072      1.00000
      3      -7.4338      1.00000
      4      -5.6281      1.00000
      5      -3.2648      1.00000
      6      -0.4739      1.00000
      7       2.5829      1.00012
      8       5.4696     -0.00000
      9       6.3114     -0.00000
     10       8.6683      0.00000
     11       8.7230      0.00000
     12       9.9516      0.00000
     13      10.0267      0.00000
     14      10.4671      0.00000
     15      10.6331      0.00000
     16      11.4580      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6890      1.00000
      2      -8.8072      1.00000
      3      -7.4338      1.00000
      4      -5.6281      1.00000
      5      -3.2648      1.00000
      6      -0.4739      1.00000
      7       2.5829      1.00012
      8       5.4696     -0.00000
      9       6.3114     -0.00000
     10       8.6683      0.00000
     11       8.7230      0.00000
     12       9.9516      0.00000
     13      10.0267      0.00000
     14      10.4671      0.00000
     15      10.6331      0.00000
     16      11.4581      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6890      1.00000
      2      -8.8072      1.00000
      3      -7.4338      1.00000
      4      -5.6281      1.00000
      5      -3.2648      1.00000
      6      -0.4739      1.00000
      7       2.5829      1.00012
      8       5.4696     -0.00000
      9       6.3114     -0.00000
     10       8.6683      0.00000
     11       8.7230      0.00000
     12       9.9516      0.00000
     13      10.0267      0.00000
     14      10.4671      0.00000
     15      10.6331      0.00000
     16      11.4629      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16      10.1291      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0800      0.00000
     16       9.9697      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16       9.9637      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16       9.9820      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16       9.9705      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16       9.9686      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91745
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3950      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91745
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3926      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91745
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3932      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7830      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91745
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3948      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91745
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3940      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91745
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3958      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9874      1.00000
      2      -2.9694      1.00000
      3      -2.0888      1.00000
      4      -2.0860      1.00000
      5      -0.9642      1.00000
      6      -0.5814      1.00000
      7       0.9142      1.00000
      8       1.6475      1.00000
      9       3.5492     -0.01174
     10       3.6774     -0.00106
     11       5.7860     -0.00000
     12       6.2126     -0.00000
     13       6.8585     -0.00000
     14       7.6956     -0.00000
     15       8.7357      0.00000
     16       8.9131      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9874      1.00000
      2      -2.9694      1.00000
      3      -2.0888      1.00000
      4      -2.0860      1.00000
      5      -0.9642      1.00000
      6      -0.5814      1.00000
      7       0.9142      1.00000
      8       1.6475      1.00000
      9       3.5492     -0.01174
     10       3.6774     -0.00106
     11       5.7860     -0.00000
     12       6.2126     -0.00000
     13       6.8585     -0.00000
     14       7.6956     -0.00000
     15       8.7357      0.00000
     16       8.9131      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9874      1.00000
      2      -2.9694      1.00000
      3      -2.0888      1.00000
      4      -2.0860      1.00000
      5      -0.9642      1.00000
      6      -0.5814      1.00000
      7       0.9142      1.00000
      8       1.6475      1.00000
      9       3.5492     -0.01174
     10       3.6774     -0.00106
     11       5.7860     -0.00000
     12       6.2126     -0.00000
     13       6.8585     -0.00000
     14       7.6956     -0.00000
     15       8.7357      0.00000
     16       8.9131      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3407      1.00000
      2      -5.4445      1.00000
      3      -4.0652      1.00000
      4      -2.2444      1.00000
      5       0.0811      1.00000
      6       2.5447      1.00004
      7       3.5296     -0.01522
      8       3.8255     -0.00002
      9       4.5922     -0.00000
     10       4.6446     -0.00000
     11       5.6170     -0.00000
     12       5.9381     -0.00000
     13       6.3567     -0.00000
     14       7.3406     -0.00000
     15       7.9968     -0.00000
     16       8.6862      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3407      1.00000
      2      -5.4445      1.00000
      3      -4.0652      1.00000
      4      -2.2444      1.00000
      5       0.0811      1.00000
      6       2.5447      1.00004
      7       3.5296     -0.01522
      8       3.8255     -0.00002
      9       4.5922     -0.00000
     10       4.6446     -0.00000
     11       5.6170     -0.00000
     12       5.9381     -0.00000
     13       6.3567     -0.00000
     14       7.3406     -0.00000
     15       7.9968     -0.00000
     16       8.6873      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3407      1.00000
      2      -5.4445      1.00000
      3      -4.0652      1.00000
      4      -2.2444      1.00000
      5       0.0811      1.00000
      6       2.5447      1.00004
      7       3.5296     -0.01522
      8       3.8255     -0.00002
      9       4.5922     -0.00000
     10       4.6446     -0.00000
     11       5.6170     -0.00000
     12       5.9381     -0.00000
     13       6.3567     -0.00000
     14       7.3406     -0.00000
     15       7.9968     -0.00000
     16       8.6866      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98600
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2365     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3951      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98600
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2370     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98599
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2360     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98600
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2358     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98599
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2357     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98599
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2358     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7808      1.00000
      2      -0.7780      1.00000
      3      -0.7251      1.00000
      4       0.0845      1.00000
      5       0.1373      1.00000
      6       0.1456      1.00000
      7       1.1478      1.00000
      8       1.1626      1.00000
      9       1.8360      1.00000
     10       2.6960      1.00184
     11       4.0971     -0.00000
     12       4.1003     -0.00000
     13       5.9155     -0.00000
     14       5.9324     -0.00000
     15       5.9605     -0.00000
     16       8.0188     -0.00000
 Fermi energy:         3.1749860432

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8024      1.00000
      2      -9.9245      1.00000
      3      -8.5555      1.00000
      4      -6.7608      1.00000
      5      -4.4171      1.00000
      6      -1.6004      1.00000
      7       1.4620      1.00000
      8       4.5203     -0.00000
      9       5.3898     -0.00000
     10       7.9078     -0.00000
     11       7.9265     -0.00000
     12      11.8799      0.00000
     13      12.1266      0.00000
     14      16.1449      0.00000
     15      16.1457      0.00000
     16      16.1813      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4313      1.00000
      2      -9.5522      1.00000
      3      -8.1817      1.00000
      4      -6.3833      1.00000
      5      -4.0325      1.00000
      6      -1.2244      1.00000
      7       1.8415      1.00000
      8       4.8450     -0.00000
      9       5.6997     -0.00000
     10       8.2022     -0.00000
     11       8.2204     -0.00000
     12      11.9048      0.00000
     13      12.1777      0.00000
     14      12.2570      0.00000
     15      12.9233      0.00000
     16      13.7603      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4313      1.00000
      2      -9.5522      1.00000
      3      -8.1817      1.00000
      4      -6.3833      1.00000
      5      -4.0325      1.00000
      6      -1.2244      1.00000
      7       1.8415      1.00000
      8       4.8450     -0.00000
      9       5.6997     -0.00000
     10       8.2022     -0.00000
     11       8.2204     -0.00000
     12      11.9048      0.00000
     13      12.1777      0.00000
     14      12.2570      0.00000
     15      12.9233      0.00000
     16      13.7625      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4313      1.00000
      2      -9.5522      1.00000
      3      -8.1817      1.00000
      4      -6.3833      1.00000
      5      -4.0325      1.00000
      6      -1.2244      1.00000
      7       1.8415      1.00000
      8       4.8450     -0.00000
      9       5.6997     -0.00000
     10       8.2022     -0.00000
     11       8.2204     -0.00000
     12      11.9048      0.00000
     13      12.1777      0.00000
     14      12.2570      0.00000
     15      12.9233      0.00000
     16      13.7625      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3177      1.00000
      2      -8.4346      1.00000
      3      -7.0597      1.00000
      4      -5.2505      1.00000
      5      -2.8820      1.00000
      6      -0.1015      1.00000
      7       2.9350      1.03533
      8       5.7089     -0.00000
      9       6.5807     -0.00000
     10       7.3605     -0.00000
     11       7.9844     -0.00000
     12       9.0590      0.00000
     13       9.2156      0.00000
     14       9.4019      0.00000
     15      10.7224      0.00000
     16      12.1635      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3177      1.00000
      2      -8.4346      1.00000
      3      -7.0597      1.00000
      4      -5.2505      1.00000
      5      -2.8820      1.00000
      6      -0.1015      1.00000
      7       2.9350      1.03533
      8       5.7089     -0.00000
      9       6.5807     -0.00000
     10       7.3605     -0.00000
     11       7.9844     -0.00000
     12       9.0590      0.00000
     13       9.2156      0.00000
     14       9.4019      0.00000
     15      10.7224      0.00000
     16      12.1634      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3177      1.00000
      2      -8.4346      1.00000
      3      -7.0597      1.00000
      4      -5.2505      1.00000
      5      -2.8820      1.00000
      6      -0.1015      1.00000
      7       2.9350      1.03533
      8       5.7089     -0.00000
      9       6.5807     -0.00000
     10       7.3605     -0.00000
     11       7.9844     -0.00000
     12       9.0590      0.00000
     13       9.2156      0.00000
     14       9.4019      0.00000
     15      10.7224      0.00000
     16      12.1663      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4584      1.00000
      2      -6.5679      1.00000
      3      -5.1880      1.00000
      4      -3.3681      1.00000
      5      -1.0048      1.00000
      6       1.5932      1.00000
      7       2.6290      1.00040
      8       3.5876     -0.00636
      9       4.8310     -0.00000
     10       5.0370     -0.00000
     11       6.5205     -0.00000
     12       7.5587     -0.00000
     13       8.1933     -0.00000
     14       8.6422      0.00000
     15      10.4901      0.00000
     16      10.7792      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4584      1.00000
      2      -6.5679      1.00000
      3      -5.1880      1.00000
      4      -3.3681      1.00000
      5      -1.0048      1.00000
      6       1.5932      1.00000
      7       2.6290      1.00040
      8       3.5876     -0.00636
      9       4.8310     -0.00000
     10       5.0370     -0.00000
     11       6.5205     -0.00000
     12       7.5587     -0.00000
     13       8.1933     -0.00000
     14       8.6422      0.00000
     15      10.4898      0.00000
     16      10.7768      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4584      1.00000
      2      -6.5679      1.00000
      3      -5.1880      1.00000
      4      -3.3681      1.00000
      5      -1.0048      1.00000
      6       1.5932      1.00000
      7       2.6290      1.00040
      8       3.5876     -0.00636
      9       4.8310     -0.00000
     10       5.0370     -0.00000
     11       6.5205     -0.00000
     12       7.5587     -0.00000
     13       8.1933     -0.00000
     14       8.6422      0.00000
     15      10.4898      0.00000
     16      10.7772      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8455      1.00000
      2      -3.9484      1.00000
      3      -2.5833      1.00000
      4      -1.4993      1.00000
      5      -0.9391      1.00000
      6      -0.5242      1.00000
      7       0.8193      1.00000
      8       1.9407      1.00000
      9       2.7969      1.01135
     10       4.3927     -0.00000
     11       5.0253     -0.00000
     12       7.1585     -0.00000
     13       7.4627     -0.00000
     14       9.5976      0.00000
     15      10.0081      0.00000
     16      10.3302      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8455      1.00000
      2      -3.9484      1.00000
      3      -2.5833      1.00000
      4      -1.4993      1.00000
      5      -0.9391      1.00000
      6      -0.5242      1.00000
      7       0.8193      1.00000
      8       1.9407      1.00000
      9       2.7969      1.01134
     10       4.3927     -0.00000
     11       5.0253     -0.00000
     12       7.1585     -0.00000
     13       7.4627     -0.00000
     14       9.5976      0.00000
     15      10.0078      0.00000
     16      10.3283      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8455      1.00000
      2      -3.9484      1.00000
      3      -2.5833      1.00000
      4      -1.4993      1.00000
      5      -0.9391      1.00000
      6      -0.5242      1.00000
      7       0.8193      1.00000
      8       1.9407      1.00000
      9       2.7969      1.01134
     10       4.3927     -0.00000
     11       5.0253     -0.00000
     12       7.1585     -0.00000
     13       7.4627     -0.00000
     14       9.5976      0.00000
     15      10.0079      0.00000
     16      10.3287      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6890      1.00000
      2      -8.8072      1.00000
      3      -7.4338      1.00000
      4      -5.6281      1.00000
      5      -3.2648      1.00000
      6      -0.4739      1.00000
      7       2.5829      1.00012
      8       5.4696     -0.00000
      9       6.3114     -0.00000
     10       8.6683      0.00000
     11       8.7230      0.00000
     12       9.9516      0.00000
     13      10.0267      0.00000
     14      10.4671      0.00000
     15      10.6331      0.00000
     16      11.4589      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6890      1.00000
      2      -8.8072      1.00000
      3      -7.4338      1.00000
      4      -5.6281      1.00000
      5      -3.2648      1.00000
      6      -0.4739      1.00000
      7       2.5829      1.00012
      8       5.4696     -0.00000
      9       6.3114     -0.00000
     10       8.6683      0.00000
     11       8.7230      0.00000
     12       9.9516      0.00000
     13      10.0267      0.00000
     14      10.4671      0.00000
     15      10.6331      0.00000
     16      11.4584      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6890      1.00000
      2      -8.8072      1.00000
      3      -7.4338      1.00000
      4      -5.6281      1.00000
      5      -3.2648      1.00000
      6      -0.4739      1.00000
      7       2.5829      1.00012
      8       5.4696     -0.00000
      9       6.3114     -0.00000
     10       8.6683      0.00000
     11       8.7230      0.00000
     12       9.9516      0.00000
     13      10.0267      0.00000
     14      10.4671      0.00000
     15      10.6331      0.00000
     16      11.4582      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16      10.1288      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16       9.9900      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0800      0.00000
     16      10.0142      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0800      0.00000
     16       9.9713      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16      10.1218      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2029      1.00000
      2      -7.3151      1.00000
      3      -5.9368      1.00000
      4      -4.1188      1.00000
      5      -1.7445      1.00000
      6       0.9940      1.00000
      7       3.8558     -0.00001
      8       5.1610     -0.00000
      9       6.0454     -0.00000
     10       6.8249     -0.00000
     11       7.2335     -0.00000
     12       7.5983     -0.00000
     13       8.2796     -0.00000
     14       8.6384      0.00000
     15       9.0799      0.00000
     16      10.0960      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91746
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3917      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91746
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3979      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91746
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3919      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91746
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3924      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91746
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3936      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9669      1.00000
      2      -5.0704      1.00000
      3      -3.6925      1.00000
      4      -1.8821      1.00000
      5       0.2739      1.00000
      6       0.7829      1.00000
      7       1.7731      1.00000
      8       3.0554      0.91746
      9       3.4901     -0.02400
     10       4.8250     -0.00000
     11       6.0467     -0.00000
     12       6.8117     -0.00000
     13       7.3059     -0.00000
     14       8.1869     -0.00000
     15       8.7428      0.00000
     16       9.3927      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9874      1.00000
      2      -2.9694      1.00000
      3      -2.0888      1.00000
      4      -2.0860      1.00000
      5      -0.9642      1.00000
      6      -0.5814      1.00000
      7       0.9142      1.00000
      8       1.6475      1.00000
      9       3.5492     -0.01174
     10       3.6774     -0.00106
     11       5.7860     -0.00000
     12       6.2126     -0.00000
     13       6.8585     -0.00000
     14       7.6956     -0.00000
     15       8.7357      0.00000
     16       8.9131      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9874      1.00000
      2      -2.9694      1.00000
      3      -2.0888      1.00000
      4      -2.0860      1.00000
      5      -0.9642      1.00000
      6      -0.5814      1.00000
      7       0.9142      1.00000
      8       1.6475      1.00000
      9       3.5492     -0.01174
     10       3.6774     -0.00106
     11       5.7860     -0.00000
     12       6.2126     -0.00000
     13       6.8585     -0.00000
     14       7.6956     -0.00000
     15       8.7357      0.00000
     16       8.9131      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9874      1.00000
      2      -2.9694      1.00000
      3      -2.0888      1.00000
      4      -2.0860      1.00000
      5      -0.9642      1.00000
      6      -0.5814      1.00000
      7       0.9142      1.00000
      8       1.6475      1.00000
      9       3.5492     -0.01174
     10       3.6774     -0.00106
     11       5.7860     -0.00000
     12       6.2126     -0.00000
     13       6.8585     -0.00000
     14       7.6956     -0.00000
     15       8.7357      0.00000
     16       8.9133      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3407      1.00000
      2      -5.4445      1.00000
      3      -4.0652      1.00000
      4      -2.2444      1.00000
      5       0.0811      1.00000
      6       2.5447      1.00004
      7       3.5296     -0.01522
      8       3.8255     -0.00002
      9       4.5922     -0.00000
     10       4.6446     -0.00000
     11       5.6170     -0.00000
     12       5.9381     -0.00000
     13       6.3567     -0.00000
     14       7.3406     -0.00000
     15       7.9968     -0.00000
     16       8.6862      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3407      1.00000
      2      -5.4445      1.00000
      3      -4.0652      1.00000
      4      -2.2444      1.00000
      5       0.0811      1.00000
      6       2.5447      1.00004
      7       3.5296     -0.01522
      8       3.8255     -0.00002
      9       4.5922     -0.00000
     10       4.6446     -0.00000
     11       5.6170     -0.00000
     12       5.9381     -0.00000
     13       6.3567     -0.00000
     14       7.3406     -0.00000
     15       7.9968     -0.00000
     16       8.6863      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3407      1.00000
      2      -5.4445      1.00000
      3      -4.0652      1.00000
      4      -2.2444      1.00000
      5       0.0811      1.00000
      6       2.5447      1.00004
      7       3.5296     -0.01522
      8       3.8255     -0.00002
      9       4.5922     -0.00000
     10       4.6446     -0.00000
     11       5.6170     -0.00000
     12       5.9381     -0.00000
     13       6.3567     -0.00000
     14       7.3406     -0.00000
     15       7.9968     -0.00000
     16       8.6862      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98599
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2386     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3951      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98600
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2359     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3951      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98599
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2358     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98599
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2356     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3952      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98599
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2363     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -2.8241      1.00000
      3      -1.4722      1.00000
      4      -0.3951      1.00000
      5       0.1525      1.00000
      6       0.5666      1.00000
      7       1.8818      1.00000
      8       2.6004      1.00019
      9       3.0171      0.98600
     10       3.5511     -0.01136
     11       4.1965     -0.00000
     12       5.3360     -0.00000
     13       5.5907     -0.00000
     14       6.3630     -0.00000
     15       7.0812     -0.00000
     16       8.2358     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7808      1.00000
      2      -0.7780      1.00000
      3      -0.7251      1.00000
      4       0.0845      1.00000
      5       0.1373      1.00000
      6       0.1456      1.00000
      7       1.1478      1.00000
      8       1.1626      1.00000
      9       1.8360      1.00000
     10       2.6960      1.00184
     11       4.0971     -0.00000
     12       4.1003     -0.00000
     13       5.9155     -0.00000
     14       5.9324     -0.00000
     15       5.9605     -0.00000
     16       8.0153     -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  15.757   0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000   0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.765   0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.409 -62.169  -0.000  -0.177   0.000   0.000  -0.007  -0.000
-62.169  33.202   0.000   0.086  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.075   0.000  -0.000  -0.322  -0.000   0.000
 -0.177   0.086   0.000   1.664  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.075   0.000  -0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.007   0.005  -0.000  -0.255  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -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      0.0019
    FORHF :  cpu time    123.8340: real time    124.7903
    FORNL :  cpu time      0.4236: real time      0.4297
    FORCOR:  cpu time      1.9645: real time      1.9767
    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
 -----------------------------------------------------------------------------------------------
   0.249E-05 -.788E-05 0.179E+03   0.427E-13 0.261E-13 -.178E+03   -.241E-05 0.777E-05 -.103E+01
   0.402E-05 0.881E-05 0.900E+02   0.372E-16 0.190E-14 -.899E+02   -.487E-05 -.809E-05 -.279E-01
   0.668E-05 0.134E-05 -.601E+00   -.138E-12 -.810E-13 0.542E+00   -.746E-05 -.255E-05 0.722E-01
   -.611E-05 0.123E-04 -.902E+02   0.128E-12 0.779E-13 0.902E+02   0.589E-05 -.124E-04 0.224E-01
   0.600E-05 0.727E-05 -.178E+03   -.430E-13 -.218E-13 0.177E+03   -.555E-05 -.689E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   0.122E-04 0.221E-04 0.191E-01   -.971E-14 0.313E-14 0.284E-13   -.144E-04 -.222E-04 -.323E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.025441
      0.00000      0.00000      2.37941        -0.000000      0.000001      0.006201
      1.42873      0.82488      4.72521        -0.000001     -0.000001      0.013923
      2.85746      1.64976      7.08654         0.000000      0.000000      0.001639
      0.00000      0.00000      9.48317         0.000001      0.000000      0.003678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001     -0.014741


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.81062606 eV

  energy  without entropy=      -13.81909190  energy(sigma->0) =      -13.81344801
 
 d Force = 0.3108154E-03[ 0.260E-03, 0.362E-03]  d Energy = 0.3502390E-03-0.394E-04
 d Force = 0.2323959E+01[ 0.232E+01, 0.233E+01]  d Ewald  = 0.2323959E+01-0.177E-06


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


    POTLOK:  cpu time      1.9687: real time      1.9812


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.120E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  39.7449
 eigenvalue spectrum of G is 39.7449


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


    WAVPRE:  cpu time      0.0060: real time      0.0561
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0511
    POTLOK:  cpu time      1.9673: real time      1.9798
    EDDIAG:  cpu time    178.3632: real time    179.9766
    CHARGE:  cpu time      0.1719: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   2666.9125: real time   2691.5774


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


    POTLOK:  cpu time      0.7248: real time      0.7312
    SETDIJ:  cpu time      1.2339: real time      1.2395
    TRIAL :  cpu time    179.0344: real time    180.6640
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.1735: real time    182.8175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2249154E-01  (-0.9540261E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0023204 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -670.93724423
  -exchange      EXHF   =        33.11032851
  -V(xc)+E(xc)   XCENC  =       -83.60361399
  PAW double counting   =    100474.84205731  -100373.87657441
  entropy T*S    EENTRO =         0.00855107
  eigenvalues    EBANDS =       -33.18442595
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78812452 eV

  energy without entropy =      -13.79667559  energy(sigma->0) =      -13.79097488
  exchange ACFDT corr.  =         0.00090650  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7297
    SETDIJ:  cpu time      1.2305: real time      1.2365
    TRIAL :  cpu time    179.7499: real time    181.3772
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    181.8791: real time    183.5210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7395160E-02  (-0.8930092E-02)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0022806 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.79972283
  -exchange      EXHF   =        33.10424869
  -V(xc)+E(xc)   XCENC  =       -83.60581077
  PAW double counting   =    100430.48665331  -100329.52108131
  entropy T*S    EENTRO =         0.00855539
  eigenvalues    EBANDS =       -34.32104559
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79551968 eV

  energy without entropy =      -13.80407507  energy(sigma->0) =      -13.79837148
  exchange ACFDT corr.  =         0.00084952  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7307
    SETDIJ:  cpu time      1.2284: real time      1.2343
    TRIAL :  cpu time    178.4520: real time    180.0896
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1717: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    180.5794: real time    182.2307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6709923E-02  (-0.5728760E-02)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0022485 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.20001485
  -exchange      EXHF   =        33.09932842
  -V(xc)+E(xc)   XCENC  =       -83.60761073
  PAW double counting   =    100402.49212477  -100301.52655013
  entropy T*S    EENTRO =         0.00866881
  eigenvalues    EBANDS =       -34.92075022
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80222960 eV

  energy without entropy =      -13.81089841  energy(sigma->0) =      -13.80511921
  exchange ACFDT corr.  =         0.00082640  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2285: real time      1.2341
    TRIAL :  cpu time    178.8551: real time    180.4685
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    180.9822: real time    182.6094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4335655E-02  (-0.2763872E-02)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0022251 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.39081742
  -exchange      EXHF   =        33.09794673
  -V(xc)+E(xc)   XCENC  =       -83.60818890
  PAW double counting   =    100417.97453597  -100317.00906119
  entropy T*S    EENTRO =         0.00874992
  eigenvalues    EBANDS =       -34.73233701
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80656526 eV

  energy without entropy =      -13.81531518  energy(sigma->0) =      -13.80948190
  exchange ACFDT corr.  =         0.00089273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2289: real time      1.2348
    TRIAL :  cpu time    178.6988: real time    180.3293
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    180.8273: real time    182.4719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2070852E-02  (-0.1340418E-02)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0022007 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.67687130
  -exchange      EXHF   =        33.09841991
  -V(xc)+E(xc)   XCENC  =       -83.60810261
  PAW double counting   =    100460.40655794  -100359.44134741
  entropy T*S    EENTRO =         0.00874475
  eigenvalues    EBANDS =       -34.44873033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80863611 eV

  energy without entropy =      -13.81738086  energy(sigma->0) =      -13.81155103
  exchange ACFDT corr.  =         0.00093880  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2319: real time      1.2376
    TRIAL :  cpu time    178.5609: real time    180.1826
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    180.6914: real time    182.3270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9847753E-03  (-0.6928953E-03)
 number of electron      15.0000000 magnetization      -0.0000025
 augmentation part       -0.0021726 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.68128110
  -exchange      EXHF   =        33.09896618
  -V(xc)+E(xc)   XCENC  =       -83.60795428
  PAW double counting   =    100518.54804108  -100417.58306812
  entropy T*S    EENTRO =         0.00871161
  eigenvalues    EBANDS =       -34.44575714
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80962089 eV

  energy without entropy =      -13.81833249  energy(sigma->0) =      -13.81252476
  exchange ACFDT corr.  =         0.00095584  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2324: real time      1.2380
    TRIAL :  cpu time    179.6019: real time    181.2342
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1718: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.7325: real time    183.3787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4883854E-03  (-0.3659155E-03)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0021426 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.58267323
  -exchange      EXHF   =        33.09932269
  -V(xc)+E(xc)   XCENC  =       -83.60783937
  PAW double counting   =    100587.84228489  -100486.87740212
  entropy T*S    EENTRO =         0.00870345
  eigenvalues    EBANDS =       -34.54520149
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81010927 eV

  energy without entropy =      -13.81881272  energy(sigma->0) =      -13.81301042
  exchange ACFDT corr.  =         0.00091734  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2306: real time      1.2365
    TRIAL :  cpu time    178.6199: real time    180.2401
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    180.7492: real time    182.3834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2904109E-03  (-0.2428448E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0021129 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.59258410
  -exchange      EXHF   =        33.09970376
  -V(xc)+E(xc)   XCENC  =       -83.60770549
  PAW double counting   =    100663.64469247  -100562.67983791
  entropy T*S    EENTRO =         0.00871620
  eigenvalues    EBANDS =       -34.53605962
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81039968 eV

  energy without entropy =      -13.81911588  energy(sigma->0) =      -13.81330508
  exchange ACFDT corr.  =         0.00091354  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7307
    SETDIJ:  cpu time      1.2399: real time      1.2456
    TRIAL :  cpu time    179.3318: real time    180.9562
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.4710: real time    183.1092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010911E-03  (-0.1517535E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0020840 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.67158077
  -exchange      EXHF   =        33.09994974
  -V(xc)+E(xc)   XCENC  =       -83.60762386
  PAW double counting   =    100738.04701737  -100637.08216666
  entropy T*S    EENTRO =         0.00872316
  eigenvalues    EBANDS =       -34.45760054
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81060077 eV

  energy without entropy =      -13.81932393  energy(sigma->0) =      -13.81350849
  exchange ACFDT corr.  =         0.00092065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7306
    SETDIJ:  cpu time      1.2322: real time      1.2377
    TRIAL :  cpu time    179.7115: real time    181.3309
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1717: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    181.8424: real time    183.4755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1220550E-03  (-0.9063214E-04)
 number of electron      15.0000000 magnetization      -0.0000029
 augmentation part       -0.0020571 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.69620848
  -exchange      EXHF   =        33.09987083
  -V(xc)+E(xc)   XCENC  =       -83.60765678
  PAW double counting   =    100805.10650649  -100704.14160899
  entropy T*S    EENTRO =         0.00871797
  eigenvalues    EBANDS =       -34.43303681
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81072283 eV

  energy without entropy =      -13.81944080  energy(sigma->0) =      -13.81362882
  exchange ACFDT corr.  =         0.00092394  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2395: real time      1.2455
    TRIAL :  cpu time    179.3993: real time    181.0173
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1714: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    181.5371: real time    183.1690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7041871E-04  (-0.4531149E-04)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0020338 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.65393992
  -exchange      EXHF   =        33.09960596
  -V(xc)+E(xc)   XCENC  =       -83.60775489
  PAW double counting   =    100862.87250766  -100761.90762518
  entropy T*S    EENTRO =         0.00871244
  eigenvalues    EBANDS =       -34.47499260
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81079325 eV

  energy without entropy =      -13.81950568  energy(sigma->0) =      -13.81369739
  exchange ACFDT corr.  =         0.00092034  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7306
    SETDIJ:  cpu time      1.2412: real time      1.2472
    TRIAL :  cpu time    180.3264: real time    181.9618
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    182.4669: real time    184.1164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3467052E-04  (-0.2090230E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0020141 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.61605235
  -exchange      EXHF   =        33.09942386
  -V(xc)+E(xc)   XCENC  =       -83.60782449
  PAW double counting   =    100912.36434966  -100811.39944333
  entropy T*S    EENTRO =         0.00871336
  eigenvalues    EBANDS =       -34.51268146
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81082792 eV

  energy without entropy =      -13.81954127  energy(sigma->0) =      -13.81373237
  exchange ACFDT corr.  =         0.00091686  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2335: real time      1.2392
    TRIAL :  cpu time    179.9132: real time    181.5748
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.0452: real time    183.7207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1649189E-04  (-0.1057629E-04)
 number of electron      15.0000000 magnetization      -0.0000025
 augmentation part       -0.0019975 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.61929766
  -exchange      EXHF   =        33.09941496
  -V(xc)+E(xc)   XCENC  =       -83.60783677
  PAW double counting   =    100955.66281056  -100854.69793108
  entropy T*S    EENTRO =         0.00871672
  eigenvalues    EBANDS =       -34.50940553
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81084441 eV

  energy without entropy =      -13.81956113  energy(sigma->0) =      -13.81374998
  exchange ACFDT corr.  =         0.00091734  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2384: real time      1.2445
    TRIAL :  cpu time    180.3965: real time    182.0498
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    177.7087: real time    179.3811
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    360.2426: real time    363.5824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8182033E-05  (-0.5793755E-05)
 number of electron      15.0000000 magnetization      -0.0000024
 augmentation part       -0.0019834 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.27130351
  -Hartree energ DENC   =      -669.63974731
  -exchange      EXHF   =        33.09951298
  -V(xc)+E(xc)   XCENC  =       -83.60782188
  PAW double counting   =    100992.98196846  -100892.01713958
  entropy T*S    EENTRO =         0.00871732
  eigenvalues    EBANDS =       -34.48899821
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81085259 eV

  energy without entropy =      -13.81956992  energy(sigma->0) =      -13.81375837
  exchange ACFDT corr.  =         0.00091930  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0228


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8373       2 -69.8500       3 -69.7544       4 -69.8513       5 -69.8353
 
 
 
 E-fermi :   3.1861     XC(G=0):  -5.1417     alpha+bet : -8.9779

 Fermi energy:         3.1861185755

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7791      1.00000
      2      -9.9043      1.00000
      3      -8.5421      1.00000
      4      -6.7571      1.00000
      5      -4.4265      1.00000
      6      -1.6000      1.00000
      7       1.4486      1.00000
      8       4.5029     -0.00000
      9       5.3818     -0.00000
     10       7.9027     -0.00000
     11       7.9158     -0.00000
     12      11.8768      0.00000
     13      12.1178      0.00000
     14      16.1674      0.00000
     15      16.1693      0.00000
     16      16.1738      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4080      1.00000
      2      -9.5320      1.00000
      3      -8.1683      1.00000
      4      -6.3796      1.00000
      5      -4.0419      1.00000
      6      -1.2241      1.00000
      7       1.8282      1.00000
      8       4.8278     -0.00000
      9       5.6917     -0.00000
     10       8.1963     -0.00000
     11       8.2111     -0.00000
     12      11.9199      0.00000
     13      12.1840      0.00000
     14      12.2537      0.00000
     15      12.9327      0.00000
     16      13.7881      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4080      1.00000
      2      -9.5320      1.00000
      3      -8.1683      1.00000
      4      -6.3796      1.00000
      5      -4.0419      1.00000
      6      -1.2241      1.00000
      7       1.8282      1.00000
      8       4.8278     -0.00000
      9       5.6917     -0.00000
     10       8.1963     -0.00000
     11       8.2111     -0.00000
     12      11.9199      0.00000
     13      12.1840      0.00000
     14      12.2537      0.00000
     15      12.9327      0.00000
     16      13.8089      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4080      1.00000
      2      -9.5320      1.00000
      3      -8.1683      1.00000
      4      -6.3796      1.00000
      5      -4.0419      1.00000
      6      -1.2241      1.00000
      7       1.8282      1.00000
      8       4.8278     -0.00000
      9       5.6917     -0.00000
     10       8.1963     -0.00000
     11       8.2111     -0.00000
     12      11.9199      0.00000
     13      12.1840      0.00000
     14      12.2537      0.00000
     15      12.9326      0.00000
     16      13.7729      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2943      1.00000
      2      -8.4142      1.00000
      3      -7.0462      1.00000
      4      -5.2468      1.00000
      5      -2.8915      1.00000
      6      -0.1013      1.00000
      7       2.9224      1.03432
      8       5.6962     -0.00000
      9       6.5744     -0.00000
     10       7.3764     -0.00000
     11       8.0016     -0.00000
     12       9.0557      0.00000
     13       9.2233      0.00000
     14       9.3968      0.00000
     15      10.7261      0.00000
     16      12.1882      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2943      1.00000
      2      -8.4142      1.00000
      3      -7.0462      1.00000
      4      -5.2468      1.00000
      5      -2.8915      1.00000
      6      -0.1013      1.00000
      7       2.9224      1.03432
      8       5.6962     -0.00000
      9       6.5744     -0.00000
     10       7.3764     -0.00000
     11       8.0016     -0.00000
     12       9.0557      0.00000
     13       9.2233      0.00000
     14       9.3968      0.00000
     15      10.7261      0.00000
     16      12.1859      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2943      1.00000
      2      -8.4142      1.00000
      3      -7.0462      1.00000
      4      -5.2468      1.00000
      5      -2.8915      1.00000
      6      -0.1013      1.00000
      7       2.9224      1.03432
      8       5.6962     -0.00000
      9       6.5744     -0.00000
     10       7.3764     -0.00000
     11       8.0016     -0.00000
     12       9.0557      0.00000
     13       9.2233      0.00000
     14       9.3968      0.00000
     15      10.7261      0.00000
     16      12.1858      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.5473      1.00000
      3      -5.1742      1.00000
      4      -3.3641      1.00000
      5      -1.0137      1.00000
      6       1.5973      1.00000
      7       2.6479      1.00048
      8       3.6050     -0.00577
      9       4.8383     -0.00000
     10       5.0313     -0.00000
     11       6.5243     -0.00000
     12       7.5427     -0.00000
     13       8.1856     -0.00000
     14       8.6340     -0.00000
     15      10.4842      0.00000
     16      10.7677      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.5473      1.00000
      3      -5.1742      1.00000
      4      -3.3641      1.00000
      5      -1.0137      1.00000
      6       1.5973      1.00000
      7       2.6479      1.00048
      8       3.6050     -0.00577
      9       4.8383     -0.00000
     10       5.0313     -0.00000
     11       6.5243     -0.00000
     12       7.5427     -0.00000
     13       8.1856     -0.00000
     14       8.6340     -0.00000
     15      10.4842      0.00000
     16      10.7669      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.5473      1.00000
      3      -5.1742      1.00000
      4      -3.3641      1.00000
      5      -1.0137      1.00000
      6       1.5973      1.00000
      7       2.6479      1.00048
      8       3.6050     -0.00577
      9       4.8383     -0.00000
     10       5.0313     -0.00000
     11       6.5243     -0.00000
     12       7.5427     -0.00000
     13       8.1856     -0.00000
     14       8.6341     -0.00000
     15      10.4844      0.00000
     16      10.7702      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8216      1.00000
      2      -3.9275      1.00000
      3      -2.5689      1.00000
      4      -1.4755      1.00000
      5      -0.9284      1.00000
      6      -0.5087      1.00000
      7       0.8293      1.00000
      8       1.9340      1.00000
      9       2.8003      1.01003
     10       4.3928     -0.00000
     11       5.0161     -0.00000
     12       7.1479     -0.00000
     13       7.4595     -0.00000
     14       9.5818      0.00000
     15      10.0047      0.00000
     16      10.3211      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8216      1.00000
      2      -3.9275      1.00000
      3      -2.5689      1.00000
      4      -1.4755      1.00000
      5      -0.9284      1.00000
      6      -0.5087      1.00000
      7       0.8293      1.00000
      8       1.9340      1.00000
      9       2.8003      1.01003
     10       4.3928     -0.00000
     11       5.0161     -0.00000
     12       7.1479     -0.00000
     13       7.4595     -0.00000
     14       9.5818      0.00000
     15      10.0047      0.00000
     16      10.3207      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8216      1.00000
      2      -3.9275      1.00000
      3      -2.5689      1.00000
      4      -1.4755      1.00000
      5      -0.9284      1.00000
      6      -0.5087      1.00000
      7       0.8293      1.00000
      8       1.9340      1.00000
      9       2.8003      1.01003
     10       4.3928     -0.00000
     11       5.0161     -0.00000
     12       7.1479     -0.00000
     13       7.4595     -0.00000
     14       9.5818      0.00000
     15      10.0046      0.00000
     16      10.3234      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6657      1.00000
      2      -8.7869      1.00000
      3      -7.4204      1.00000
      4      -5.6243      1.00000
      5      -3.2743      1.00000
      6      -0.4737      1.00000
      7       2.5699      1.00006
      8       5.4534     -0.00000
      9       6.3037     -0.00000
     10       8.6634      0.00000
     11       8.7213      0.00000
     12       9.9690      0.00000
     13      10.0431      0.00000
     14      10.4857      0.00000
     15      10.6517      0.00000
     16      11.4720      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6657      1.00000
      2      -8.7869      1.00000
      3      -7.4204      1.00000
      4      -5.6243      1.00000
      5      -3.2743      1.00000
      6      -0.4737      1.00000
      7       2.5699      1.00006
      8       5.4534     -0.00000
      9       6.3037     -0.00000
     10       8.6634      0.00000
     11       8.7213      0.00000
     12       9.9690      0.00000
     13      10.0431      0.00000
     14      10.4857      0.00000
     15      10.6517      0.00000
     16      11.4720      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6657      1.00000
      2      -8.7869      1.00000
      3      -7.4204      1.00000
      4      -5.6243      1.00000
      5      -3.2743      1.00000
      6      -0.4737      1.00000
      7       2.5699      1.00006
      8       5.4534     -0.00000
      9       6.3037     -0.00000
     10       8.6634      0.00000
     11       8.7213      0.00000
     12       9.9690      0.00000
     13      10.0431      0.00000
     14      10.4857      0.00000
     15      10.6517      0.00000
     16      11.4744      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16      10.1210      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9650      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9601      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9731      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9654      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9640      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92263
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3892      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92263
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3846      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0644      0.92263
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3853      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92263
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3862      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0644      0.92263
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7332      0.00000
     16       9.3867      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92263
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3877      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9633      1.00000
      2      -2.9455      1.00000
      3      -2.0669      1.00000
      4      -2.0659      1.00000
      5      -0.9481      1.00000
      6      -0.5686      1.00000
      7       0.9184      1.00000
      8       1.6502      1.00000
      9       3.5422     -0.01512
     10       3.6676     -0.00170
     11       5.7921     -0.00000
     12       6.2119     -0.00000
     13       6.8745     -0.00000
     14       7.7100     -0.00000
     15       8.7223      0.00000
     16       8.9227      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9633      1.00000
      2      -2.9455      1.00000
      3      -2.0669      1.00000
      4      -2.0659      1.00000
      5      -0.9481      1.00000
      6      -0.5686      1.00000
      7       0.9184      1.00000
      8       1.6502      1.00000
      9       3.5422     -0.01512
     10       3.6675     -0.00170
     11       5.7921     -0.00000
     12       6.2119     -0.00000
     13       6.8745     -0.00000
     14       7.7100     -0.00000
     15       8.7223      0.00000
     16       8.9228      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9633      1.00000
      2      -2.9455      1.00000
      3      -2.0669      1.00000
      4      -2.0659      1.00000
      5      -0.9481      1.00000
      6      -0.5686      1.00000
      7       0.9184      1.00000
      8       1.6502      1.00000
      9       3.5422     -0.01512
     10       3.6675     -0.00170
     11       5.7921     -0.00000
     12       6.2119     -0.00000
     13       6.8745     -0.00000
     14       7.7100     -0.00000
     15       8.7223      0.00000
     16       8.9226      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3170      1.00000
      2      -5.4238      1.00000
      3      -4.0513      1.00000
      4      -2.2402      1.00000
      5       0.0730      1.00000
      6       2.5514      1.00003
      7       3.5511     -0.01345
      8       3.8440     -0.00002
      9       4.6105     -0.00000
     10       4.6621     -0.00000
     11       5.6322     -0.00000
     12       5.9435     -0.00000
     13       6.3506     -0.00000
     14       7.3437     -0.00000
     15       7.9985     -0.00000
     16       8.6696      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3170      1.00000
      2      -5.4238      1.00000
      3      -4.0513      1.00000
      4      -2.2402      1.00000
      5       0.0730      1.00000
      6       2.5514      1.00003
      7       3.5511     -0.01345
      8       3.8440     -0.00002
      9       4.6105     -0.00000
     10       4.6621     -0.00000
     11       5.6322     -0.00000
     12       5.9435     -0.00000
     13       6.3506     -0.00000
     14       7.3437     -0.00000
     15       7.9985     -0.00000
     16       8.6702      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3170      1.00000
      2      -5.4238      1.00000
      3      -4.0513      1.00000
      4      -2.2402      1.00000
      5       0.0730      1.00000
      6       2.5514      1.00003
      7       3.5511     -0.01345
      8       3.8440     -0.00002
      9       4.6105     -0.00000
     10       4.6621     -0.00000
     11       5.6322     -0.00000
     12       5.9435     -0.00000
     13       6.3506     -0.00000
     14       7.3437     -0.00000
     15       7.9985     -0.00000
     16       8.6699      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2259     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2261     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2254     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2252     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2250     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2253     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7551      1.00000
      2      -0.7545      1.00000
      3      -0.7013      1.00000
      4       0.1048      1.00000
      5       0.1620      1.00000
      6       0.1646      1.00000
      7       1.1690      1.00000
      8       1.1745      1.00000
      9       1.8462      1.00000
     10       2.7006      1.00160
     11       4.0995     -0.00000
     12       4.1012     -0.00000
     13       5.9129     -0.00000
     14       5.9163     -0.00000
     15       5.9498     -0.00000
     16       8.0174     -0.00000
 Fermi energy:         3.1861185755

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7791      1.00000
      2      -9.9043      1.00000
      3      -8.5421      1.00000
      4      -6.7571      1.00000
      5      -4.4265      1.00000
      6      -1.6000      1.00000
      7       1.4486      1.00000
      8       4.5029     -0.00000
      9       5.3818     -0.00000
     10       7.9027     -0.00000
     11       7.9158     -0.00000
     12      11.8768      0.00000
     13      12.1178      0.00000
     14      16.1675      0.00000
     15      16.1694      0.00000
     16      16.1923      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4080      1.00000
      2      -9.5320      1.00000
      3      -8.1684      1.00000
      4      -6.3796      1.00000
      5      -4.0419      1.00000
      6      -1.2241      1.00000
      7       1.8282      1.00000
      8       4.8278     -0.00000
      9       5.6917     -0.00000
     10       8.1963     -0.00000
     11       8.2111     -0.00000
     12      11.9199      0.00000
     13      12.1840      0.00000
     14      12.2537      0.00000
     15      12.9326      0.00000
     16      13.7729      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4080      1.00000
      2      -9.5320      1.00000
      3      -8.1684      1.00000
      4      -6.3796      1.00000
      5      -4.0419      1.00000
      6      -1.2241      1.00000
      7       1.8282      1.00000
      8       4.8278     -0.00000
      9       5.6917     -0.00000
     10       8.1963     -0.00000
     11       8.2111     -0.00000
     12      11.9199      0.00000
     13      12.1840      0.00000
     14      12.2537      0.00000
     15      12.9326      0.00000
     16      13.7748      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4080      1.00000
      2      -9.5320      1.00000
      3      -8.1684      1.00000
      4      -6.3796      1.00000
      5      -4.0419      1.00000
      6      -1.2241      1.00000
      7       1.8282      1.00000
      8       4.8278     -0.00000
      9       5.6917     -0.00000
     10       8.1963     -0.00000
     11       8.2111     -0.00000
     12      11.9199      0.00000
     13      12.1840      0.00000
     14      12.2537      0.00000
     15      12.9326      0.00000
     16      13.7748      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2943      1.00000
      2      -8.4142      1.00000
      3      -7.0462      1.00000
      4      -5.2468      1.00000
      5      -2.8915      1.00000
      6      -0.1013      1.00000
      7       2.9224      1.03432
      8       5.6962     -0.00000
      9       6.5744     -0.00000
     10       7.3764     -0.00000
     11       8.0016     -0.00000
     12       9.0557      0.00000
     13       9.2233      0.00000
     14       9.3968      0.00000
     15      10.7261      0.00000
     16      12.1859      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2943      1.00000
      2      -8.4142      1.00000
      3      -7.0462      1.00000
      4      -5.2468      1.00000
      5      -2.8915      1.00000
      6      -0.1013      1.00000
      7       2.9224      1.03432
      8       5.6962     -0.00000
      9       6.5744     -0.00000
     10       7.3764     -0.00000
     11       8.0016     -0.00000
     12       9.0557      0.00000
     13       9.2233      0.00000
     14       9.3968      0.00000
     15      10.7261      0.00000
     16      12.1858      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.2943      1.00000
      2      -8.4142      1.00000
      3      -7.0462      1.00000
      4      -5.2468      1.00000
      5      -2.8915      1.00000
      6      -0.1013      1.00000
      7       2.9224      1.03432
      8       5.6962     -0.00000
      9       6.5744     -0.00000
     10       7.3764     -0.00000
     11       8.0016     -0.00000
     12       9.0557      0.00000
     13       9.2233      0.00000
     14       9.3968      0.00000
     15      10.7261      0.00000
     16      12.1875      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.5473      1.00000
      3      -5.1742      1.00000
      4      -3.3641      1.00000
      5      -1.0137      1.00000
      6       1.5973      1.00000
      7       2.6479      1.00048
      8       3.6050     -0.00577
      9       4.8383     -0.00000
     10       5.0313     -0.00000
     11       6.5243     -0.00000
     12       7.5427     -0.00000
     13       8.1856     -0.00000
     14       8.6340     -0.00000
     15      10.4845      0.00000
     16      10.7700      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.5473      1.00000
      3      -5.1742      1.00000
      4      -3.3641      1.00000
      5      -1.0137      1.00000
      6       1.5973      1.00000
      7       2.6479      1.00048
      8       3.6050     -0.00577
      9       4.8383     -0.00000
     10       5.0313     -0.00000
     11       6.5243     -0.00000
     12       7.5427     -0.00000
     13       8.1856     -0.00000
     14       8.6340     -0.00000
     15      10.4843      0.00000
     16      10.7681      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.5473      1.00000
      3      -5.1742      1.00000
      4      -3.3641      1.00000
      5      -1.0137      1.00000
      6       1.5973      1.00000
      7       2.6479      1.00048
      8       3.6050     -0.00577
      9       4.8383     -0.00000
     10       5.0313     -0.00000
     11       6.5243     -0.00000
     12       7.5427     -0.00000
     13       8.1856     -0.00000
     14       8.6341     -0.00000
     15      10.4843      0.00000
     16      10.7685      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8216      1.00000
      2      -3.9275      1.00000
      3      -2.5689      1.00000
      4      -1.4755      1.00000
      5      -0.9284      1.00000
      6      -0.5087      1.00000
      7       0.8293      1.00000
      8       1.9340      1.00000
      9       2.8003      1.01003
     10       4.3928     -0.00000
     11       5.0161     -0.00000
     12       7.1479     -0.00000
     13       7.4595     -0.00000
     14       9.5818      0.00000
     15      10.0048      0.00000
     16      10.3232      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8216      1.00000
      2      -3.9275      1.00000
      3      -2.5689      1.00000
      4      -1.4755      1.00000
      5      -0.9284      1.00000
      6      -0.5087      1.00000
      7       0.8293      1.00000
      8       1.9340      1.00000
      9       2.8003      1.01003
     10       4.3928     -0.00000
     11       5.0161     -0.00000
     12       7.1479     -0.00000
     13       7.4595     -0.00000
     14       9.5818      0.00000
     15      10.0047      0.00000
     16      10.3206      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8216      1.00000
      2      -3.9275      1.00000
      3      -2.5689      1.00000
      4      -1.4755      1.00000
      5      -0.9284      1.00000
      6      -0.5087      1.00000
      7       0.8293      1.00000
      8       1.9340      1.00000
      9       2.8003      1.01003
     10       4.3928     -0.00000
     11       5.0161     -0.00000
     12       7.1479     -0.00000
     13       7.4595     -0.00000
     14       9.5818      0.00000
     15      10.0047      0.00000
     16      10.3213      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6657      1.00000
      2      -8.7869      1.00000
      3      -7.4204      1.00000
      4      -5.6243      1.00000
      5      -3.2743      1.00000
      6      -0.4737      1.00000
      7       2.5699      1.00006
      8       5.4534     -0.00000
      9       6.3037     -0.00000
     10       8.6634      0.00000
     11       8.7213      0.00000
     12       9.9689      0.00000
     13      10.0431      0.00000
     14      10.4857      0.00000
     15      10.6517      0.00000
     16      11.4726      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6657      1.00000
      2      -8.7869      1.00000
      3      -7.4204      1.00000
      4      -5.6243      1.00000
      5      -3.2743      1.00000
      6      -0.4737      1.00000
      7       2.5699      1.00006
      8       5.4534     -0.00000
      9       6.3037     -0.00000
     10       8.6634      0.00000
     11       8.7213      0.00000
     12       9.9689      0.00000
     13      10.0431      0.00000
     14      10.4857      0.00000
     15      10.6517      0.00000
     16      11.4722      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6657      1.00000
      2      -8.7869      1.00000
      3      -7.4204      1.00000
      4      -5.6243      1.00000
      5      -3.2743      1.00000
      6      -0.4737      1.00000
      7       2.5699      1.00006
      8       5.4534     -0.00000
      9       6.3037     -0.00000
     10       8.6634      0.00000
     11       8.7213      0.00000
     12       9.9690      0.00000
     13      10.0431      0.00000
     14      10.4857      0.00000
     15      10.6517      0.00000
     16      11.4721      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16      10.1203      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9806      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9992      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16       9.9662      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16      10.1131      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1794      1.00000
      2      -7.2946      1.00000
      3      -5.9232      1.00000
      4      -4.1149      1.00000
      5      -1.7540      1.00000
      6       0.9943      1.00000
      7       3.8488     -0.00001
      8       5.1771     -0.00000
      9       6.0631     -0.00000
     10       6.8162     -0.00000
     11       7.2439     -0.00000
     12       7.5928     -0.00000
     13       8.2956     -0.00000
     14       8.6498      0.00000
     15       9.0918      0.00000
     16      10.0811      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92264
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3835      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92265
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3918      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92264
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3837      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92264
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3845      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92264
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3850      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9431      1.00000
      2      -5.0497      1.00000
      3      -3.6785      1.00000
      4      -1.8776      1.00000
      5       0.2742      1.00000
      6       0.8020      1.00000
      7       1.7884      1.00000
      8       3.0643      0.92265
      9       3.4944     -0.02566
     10       4.8294     -0.00000
     11       6.0409     -0.00000
     12       6.8112     -0.00000
     13       7.3164     -0.00000
     14       8.1985     -0.00000
     15       8.7333      0.00000
     16       9.3842      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9633      1.00000
      2      -2.9455      1.00000
      3      -2.0669      1.00000
      4      -2.0659      1.00000
      5      -0.9481      1.00000
      6      -0.5686      1.00000
      7       0.9184      1.00000
      8       1.6502      1.00000
      9       3.5422     -0.01512
     10       3.6675     -0.00170
     11       5.7921     -0.00000
     12       6.2119     -0.00000
     13       6.8745     -0.00000
     14       7.7100     -0.00000
     15       8.7223      0.00000
     16       8.9227      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9633      1.00000
      2      -2.9455      1.00000
      3      -2.0669      1.00000
      4      -2.0659      1.00000
      5      -0.9481      1.00000
      6      -0.5686      1.00000
      7       0.9184      1.00000
      8       1.6502      1.00000
      9       3.5422     -0.01512
     10       3.6675     -0.00170
     11       5.7921     -0.00000
     12       6.2119     -0.00000
     13       6.8745     -0.00000
     14       7.7100     -0.00000
     15       8.7223      0.00000
     16       8.9227      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9633      1.00000
      2      -2.9455      1.00000
      3      -2.0669      1.00000
      4      -2.0659      1.00000
      5      -0.9481      1.00000
      6      -0.5686      1.00000
      7       0.9184      1.00000
      8       1.6502      1.00000
      9       3.5422     -0.01512
     10       3.6676     -0.00170
     11       5.7921     -0.00000
     12       6.2119     -0.00000
     13       6.8745     -0.00000
     14       7.7100     -0.00000
     15       8.7222      0.00000
     16       8.9228      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3170      1.00000
      2      -5.4238      1.00000
      3      -4.0513      1.00000
      4      -2.2402      1.00000
      5       0.0730      1.00000
      6       2.5514      1.00003
      7       3.5511     -0.01345
      8       3.8440     -0.00002
      9       4.6105     -0.00000
     10       4.6621     -0.00000
     11       5.6322     -0.00000
     12       5.9435     -0.00000
     13       6.3506     -0.00000
     14       7.3437     -0.00000
     15       7.9985     -0.00000
     16       8.6696      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3170      1.00000
      2      -5.4238      1.00000
      3      -4.0513      1.00000
      4      -2.2402      1.00000
      5       0.0730      1.00000
      6       2.5514      1.00003
      7       3.5511     -0.01345
      8       3.8440     -0.00002
      9       4.6105     -0.00000
     10       4.6621     -0.00000
     11       5.6322     -0.00000
     12       5.9435     -0.00000
     13       6.3506     -0.00000
     14       7.3437     -0.00000
     15       7.9985     -0.00000
     16       8.6697      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3170      1.00000
      2      -5.4238      1.00000
      3      -4.0513      1.00000
      4      -2.2402      1.00000
      5       0.0730      1.00000
      6       2.5514      1.00003
      7       3.5511     -0.01345
      8       3.8440     -0.00002
      9       4.6105     -0.00000
     10       4.6621     -0.00000
     11       5.6322     -0.00000
     12       5.9435     -0.00000
     13       6.3506     -0.00000
     14       7.3437     -0.00000
     15       7.9985     -0.00000
     16       8.6697      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2261     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2254     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2252     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2249     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2258     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7022      1.00000
      2      -2.8030      1.00000
      3      -1.4577      1.00000
      4      -0.3712      1.00000
      5       0.1633      1.00000
      6       0.5828      1.00000
      7       1.8919      1.00000
      8       2.6112      1.00019
      9       3.0299      0.98453
     10       3.5629     -0.01137
     11       4.2031     -0.00000
     12       5.3431     -0.00000
     13       5.5920     -0.00000
     14       6.3558     -0.00000
     15       7.0837     -0.00000
     16       8.2252     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7551      1.00000
      2      -0.7545      1.00000
      3      -0.7013      1.00000
      4       0.1048      1.00000
      5       0.1620      1.00000
      6       0.1646      1.00000
      7       1.1690      1.00000
      8       1.1745      1.00000
      9       1.8462      1.00000
     10       2.7006      1.00160
     11       4.0995     -0.00000
     12       4.1012     -0.00000
     13       5.9129     -0.00000
     14       5.9163     -0.00000
     15       5.9498     -0.00000
     16       8.0166     -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   5.468   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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.468   0.000  -0.000  15.765   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.757
 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   5.468  -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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.468  -0.000  -0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.525 -62.229  -0.000  -0.214   0.000   0.000  -0.001  -0.000
-62.229  33.233   0.000   0.105  -0.000  -0.000   0.002   0.000
 -0.000   0.000   2.071   0.000  -0.000  -0.321  -0.000   0.000
 -0.214   0.105   0.000   1.647   0.000  -0.000  -0.253   0.000
  0.000  -0.000  -0.000   0.000   2.071   0.000  -0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
 -0.001   0.002  -0.000  -0.253  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.321  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.5021: real time    124.4207
    FORNL :  cpu time      0.4261: real time      0.4318
    FORCOR:  cpu time      1.9667: real time      1.9795
    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
 -----------------------------------------------------------------------------------------------
   0.200E-06 -.650E-05 0.178E+03   0.404E-13 0.247E-13 -.177E+03   0.276E-06 0.689E-05 -.950E+00
   0.335E-05 0.715E-05 0.898E+02   0.262E-15 0.266E-14 -.898E+02   -.437E-05 -.791E-05 -.228E-01
   0.919E-05 0.114E-04 -.157E+00   -.132E-12 -.733E-13 0.145E+00   -.118E-04 -.161E-04 0.112E-01
   -.816E-05 0.695E-05 -.898E+02   0.125E-12 0.735E-13 0.898E+02   0.704E-05 -.774E-05 0.185E-02
   0.971E-05 0.145E-04 -.178E+03   -.427E-13 -.244E-13 0.177E+03   -.937E-05 -.158E-04 0.918E+00
 -----------------------------------------------------------------------------------------------
   0.148E-04 0.352E-04 0.196E-01   -.971E-14 0.313E-14 0.284E-13   -.182E-04 -.406E-04 -.414E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000002      0.009411
      0.00000      0.00000      2.39213        -0.000001      0.000001      0.002527
      1.42873      0.82488      4.74797        -0.000002     -0.000003      0.003823
      2.85746      1.64976      7.10865         0.000000      0.000001     -0.006459
      0.00000      0.00000      9.50417         0.000000     -0.000000     -0.009302
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000007     -0.023633


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.81085259 eV

  energy  without entropy=      -13.81956992  energy(sigma->0) =      -13.81375837
 
 d Force = 0.1450997E-03[-0.219E-03, 0.509E-03]  d Energy = 0.2265313E-03-0.814E-04
 d Force = 0.4570273E+01[ 0.456E+01, 0.458E+01]  d Ewald  = 0.4570275E+01-0.130E-05


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


    POTLOK:  cpu time      1.9705: real time      1.9827


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.720E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  43.1902
 eigenvalue spectrum of G is 43.1902


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


    WAVPRE:  cpu time      0.0064: real time      0.0548
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0510: real time      0.0513
    POTLOK:  cpu time      1.9675: real time      1.9817
    EDDIAG:  cpu time    178.8268: real time    180.4725
    CHARGE:  cpu time      0.1721: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   3027.6323: real time   3055.4869


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


    POTLOK:  cpu time      0.7293: real time      0.7360
    SETDIJ:  cpu time      1.2381: real time      1.2439
    TRIAL :  cpu time    180.5833: real time    182.2424
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    182.7308: real time    184.4049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2812951E-02  (-0.1257477E-02)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0019932 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -670.70454148
  -exchange      EXHF   =        33.10429087
  -V(xc)+E(xc)   XCENC  =       -83.60623590
  PAW double counting   =    100976.95522257  -100875.99089319
  entropy T*S    EENTRO =         0.00869996
  eigenvalues    EBANDS =       -35.13262877
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80803146 eV

  energy without entropy =      -13.81673141  energy(sigma->0) =      -13.81093144
  exchange ACFDT corr.  =         0.00089045  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7305
    SETDIJ:  cpu time      1.2388: real time      1.2445
    TRIAL :  cpu time    179.3616: real time    181.0129
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1722: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.4987: real time    183.1647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9239377E-03  (-0.9910677E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0019766 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.23687890
  -exchange      EXHF   =        33.10675959
  -V(xc)+E(xc)   XCENC  =       -83.60536808
  PAW double counting   =    100995.19787621  -100894.23364033
  entropy T*S    EENTRO =         0.00870878
  eigenvalues    EBANDS =       -34.60452526
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80895540 eV

  energy without entropy =      -13.81766417  energy(sigma->0) =      -13.81185832
  exchange ACFDT corr.  =         0.00095393  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7305
    SETDIJ:  cpu time      1.2344: real time      1.2407
    TRIAL :  cpu time    179.6673: real time    181.3140
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.8012: real time    183.4620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7434758E-03  (-0.6708003E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0019559 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.49482205
  -exchange      EXHF   =        33.10855529
  -V(xc)+E(xc)   XCENC  =       -83.60472462
  PAW double counting   =    101013.31665488  -100912.35245464
  entropy T*S    EENTRO =         0.00865478
  eigenvalues    EBANDS =       -34.34973791
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80969887 eV

  energy without entropy =      -13.81835365  energy(sigma->0) =      -13.81258380
  exchange ACFDT corr.  =         0.00094028  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7299
    SETDIJ:  cpu time      1.2382: real time      1.2440
    TRIAL :  cpu time    178.8616: real time    180.4989
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    180.9980: real time    182.6496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5238734E-03  (-0.3438104E-03)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0019368 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.38452981
  -exchange      EXHF   =        33.10895667
  -V(xc)+E(xc)   XCENC  =       -83.60456720
  PAW double counting   =    101027.84416416  -100926.87989230
  entropy T*S    EENTRO =         0.00861316
  eigenvalues    EBANDS =       -34.46113045
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81022275 eV

  energy without entropy =      -13.81883591  energy(sigma->0) =      -13.81309380
  exchange ACFDT corr.  =         0.00091178  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7306
    SETDIJ:  cpu time      1.2331: real time      1.2389
    TRIAL :  cpu time    180.1374: real time    181.7934
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.2690: real time    183.9391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2661609E-03  (-0.1961424E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0019214 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.25017125
  -exchange      EXHF   =        33.10883540
  -V(xc)+E(xc)   XCENC  =       -83.60460569
  PAW double counting   =    101043.46458696  -100942.50025622
  entropy T*S    EENTRO =         0.00861414
  eigenvalues    EBANDS =       -34.59561268
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81048891 eV

  energy without entropy =      -13.81910305  energy(sigma->0) =      -13.81336029
  exchange ACFDT corr.  =         0.00088847  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7299
    SETDIJ:  cpu time      1.2403: real time      1.2460
    TRIAL :  cpu time    179.5261: real time    181.1839
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.6648: real time    183.3367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549263E-03  (-0.1192453E-03)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0019087 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.26715191
  -exchange      EXHF   =        33.10880011
  -V(xc)+E(xc)   XCENC  =       -83.60462203
  PAW double counting   =    101062.23652965  -100961.27220488
  entropy T*S    EENTRO =         0.00863007
  eigenvalues    EBANDS =       -34.57873033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81064383 eV

  energy without entropy =      -13.81927390  energy(sigma->0) =      -13.81352052
  exchange ACFDT corr.  =         0.00088746  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7305
    SETDIJ:  cpu time      1.2382: real time      1.2440
    TRIAL :  cpu time    179.5941: real time    181.2328
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    181.7316: real time    183.3840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8764821E-04  (-0.6135725E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0018970 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.33270254
  -exchange      EXHF   =        33.10877494
  -V(xc)+E(xc)   XCENC  =       -83.60463748
  PAW double counting   =    101081.19858718  -100980.23426053
  entropy T*S    EENTRO =         0.00863350
  eigenvalues    EBANDS =       -34.51324452
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81073148 eV

  energy without entropy =      -13.81936498  energy(sigma->0) =      -13.81360931
  exchange ACFDT corr.  =         0.00089557  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7298
    SETDIJ:  cpu time      1.2384: real time      1.2442
    TRIAL :  cpu time    178.9710: real time    180.5950
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    181.1076: real time    182.7454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4934584E-04  (-0.3963375E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0018861 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.33177545
  -exchange      EXHF   =        33.10861185
  -V(xc)+E(xc)   XCENC  =       -83.60469910
  PAW double counting   =    101097.49472667  -100996.53038304
  entropy T*S    EENTRO =         0.00862599
  eigenvalues    EBANDS =       -34.51401666
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81078083 eV

  energy without entropy =      -13.81940682  energy(sigma->0) =      -13.81365616
  exchange ACFDT corr.  =         0.00089808  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2403: real time      1.2463
    TRIAL :  cpu time    179.8688: real time    181.5070
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    182.0080: real time    183.6603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3257851E-04  (-0.2369541E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0018764 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.28630106
  -exchange      EXHF   =        33.10842226
  -V(xc)+E(xc)   XCENC  =       -83.60476873
  PAW double counting   =    101111.95719043  -101010.99283854
  entropy T*S    EENTRO =         0.00862155
  eigenvalues    EBANDS =       -34.55926516
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81081340 eV

  energy without entropy =      -13.81943496  energy(sigma->0) =      -13.81368726
  exchange ACFDT corr.  =         0.00089381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7308
    SETDIJ:  cpu time      1.2382: real time      1.2440
    TRIAL :  cpu time    180.0767: real time    181.7166
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    182.2143: real time    183.8680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1922810E-04  (-0.1468085E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0018678 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.26628531
  -exchange      EXHF   =        33.10837212
  -V(xc)+E(xc)   XCENC  =       -83.60478747
  PAW double counting   =    101126.47551687  -101025.51120249
  entropy T*S    EENTRO =         0.00862372
  eigenvalues    EBANDS =       -34.57918931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81083263 eV

  energy without entropy =      -13.81945635  energy(sigma->0) =      -13.81370721
  exchange ACFDT corr.  =         0.00089080  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7302
    SETDIJ:  cpu time      1.2406: real time      1.2463
    TRIAL :  cpu time    179.1390: real time    180.7686
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    181.2782: real time    182.9216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187772E-04  (-0.8020560E-05)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0018603 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.28372548
  -exchange      EXHF   =        33.10845266
  -V(xc)+E(xc)   XCENC  =       -83.60475774
  PAW double counting   =    101140.97674642  -101040.01240106
  entropy T*S    EENTRO =         0.00862633
  eigenvalues    EBANDS =       -34.56190443
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81084451 eV

  energy without entropy =      -13.81947084  energy(sigma->0) =      -13.81371995
  exchange ACFDT corr.  =         0.00089233  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7305
    SETDIJ:  cpu time      1.2354: real time      1.2409
    TRIAL :  cpu time    179.3621: real time    180.9869
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    179.1125: real time    180.7923
    CHARGE:  cpu time      0.1718: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    360.6091: real time    363.9273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6410832E-05  (-0.4195390E-05)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0018541 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.97673716
  -Hartree energ DENC   =      -671.30379333
  -exchange      EXHF   =        33.10855496
  -V(xc)+E(xc)   XCENC  =       -83.60472561
  PAW double counting   =    101154.75750594  -101053.79319529
  entropy T*S    EENTRO =         0.00862560
  eigenvalues    EBANDS =       -34.54192870
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81085092 eV

  energy without entropy =      -13.81947652  energy(sigma->0) =      -13.81372612
  exchange ACFDT corr.  =         0.00089405  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9437


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8342       2 -69.8460       3 -69.7538       4 -69.8558       5 -69.8409
 
 
 
 E-fermi :   3.1812     XC(G=0):  -5.1405     alpha+bet : -8.9779

 Fermi energy:         3.1812200260

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7866      1.00000
      2      -9.9108      1.00000
      3      -8.5465      1.00000
      4      -6.7582      1.00000
      5      -4.4225      1.00000
      6      -1.5998      1.00000
      7       1.4540      1.00000
      8       4.5093     -0.00000
      9       5.3846     -0.00000
     10       7.9041     -0.00000
     11       7.9200     -0.00000
     12      11.8778      0.00000
     13      12.1212      0.00000
     14      16.1599      0.00000
     15      16.1620      0.00000
     16      16.1663      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4155      1.00000
      2      -9.5385      1.00000
      3      -8.1727      1.00000
      4      -6.3807      1.00000
      5      -4.0379      1.00000
      6      -1.2238      1.00000
      7       1.8335      1.00000
      8       4.8341     -0.00000
      9       5.6945     -0.00000
     10       8.1982     -0.00000
     11       8.2146     -0.00000
     12      11.9151      0.00000
     13      12.1823      0.00000
     14      12.2551      0.00000
     15      12.9299      0.00000
     16      13.7819      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4155      1.00000
      2      -9.5385      1.00000
      3      -8.1727      1.00000
      4      -6.3807      1.00000
      5      -4.0379      1.00000
      6      -1.2238      1.00000
      7       1.8335      1.00000
      8       4.8341     -0.00000
      9       5.6945     -0.00000
     10       8.1982     -0.00000
     11       8.2146     -0.00000
     12      11.9151      0.00000
     13      12.1823      0.00000
     14      12.2551      0.00000
     15      12.9300      0.00000
     16      13.8003      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4155      1.00000
      2      -9.5385      1.00000
      3      -8.1727      1.00000
      4      -6.3807      1.00000
      5      -4.0379      1.00000
      6      -1.2238      1.00000
      7       1.8335      1.00000
      8       4.8341     -0.00000
      9       5.6945     -0.00000
     10       8.1982     -0.00000
     11       8.2146     -0.00000
     12      11.9151      0.00000
     13      12.1823      0.00000
     14      12.2551      0.00000
     15      12.9299      0.00000
     16      13.7687      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3018      1.00000
      2      -8.4207      1.00000
      3      -7.0506      1.00000
      4      -5.2479      1.00000
      5      -2.8875      1.00000
      6      -0.1010      1.00000
      7       2.9274      1.03514
      8       5.7010     -0.00000
      9       6.5766     -0.00000
     10       7.3713     -0.00000
     11       7.9963     -0.00000
     12       9.0570      0.00000
     13       9.2206      0.00000
     14       9.3989      0.00000
     15      10.7251      0.00000
     16      12.1802      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3018      1.00000
      2      -8.4207      1.00000
      3      -7.0506      1.00000
      4      -5.2479      1.00000
      5      -2.8875      1.00000
      6      -0.1010      1.00000
      7       2.9274      1.03514
      8       5.7010     -0.00000
      9       6.5766     -0.00000
     10       7.3713     -0.00000
     11       7.9963     -0.00000
     12       9.0570      0.00000
     13       9.2206      0.00000
     14       9.3989      0.00000
     15      10.7251      0.00000
     16      12.1785      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3018      1.00000
      2      -8.4207      1.00000
      3      -7.0506      1.00000
      4      -5.2479      1.00000
      5      -2.8875      1.00000
      6      -0.1010      1.00000
      7       2.9274      1.03514
      8       5.7010     -0.00000
      9       6.5766     -0.00000
     10       7.3713     -0.00000
     11       7.9963     -0.00000
     12       9.0570      0.00000
     13       9.2206      0.00000
     14       9.3989      0.00000
     15      10.7251      0.00000
     16      12.1785      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4424      1.00000
      2      -6.5539      1.00000
      3      -5.1787      1.00000
      4      -3.3653      1.00000
      5      -1.0098      1.00000
      6       1.5963      1.00000
      7       2.6419      1.00045
      8       3.5994     -0.00598
      9       4.8363     -0.00000
     10       5.0339     -0.00000
     11       6.5232     -0.00000
     12       7.5486     -0.00000
     13       8.1883     -0.00000
     14       8.6376     -0.00000
     15      10.4862      0.00000
     16      10.7703      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4424      1.00000
      2      -6.5539      1.00000
      3      -5.1787      1.00000
      4      -3.3653      1.00000
      5      -1.0098      1.00000
      6       1.5963      1.00000
      7       2.6419      1.00045
      8       3.5994     -0.00598
      9       4.8363     -0.00000
     10       5.0339     -0.00000
     11       6.5232     -0.00000
     12       7.5486     -0.00000
     13       8.1883     -0.00000
     14       8.6376     -0.00000
     15      10.4862      0.00000
     16      10.7697      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4424      1.00000
      2      -6.5539      1.00000
      3      -5.1787      1.00000
      4      -3.3653      1.00000
      5      -1.0098      1.00000
      6       1.5963      1.00000
      7       2.6419      1.00045
      8       3.5994     -0.00598
      9       4.8363     -0.00000
     10       5.0339     -0.00000
     11       6.5232     -0.00000
     12       7.5486     -0.00000
     13       8.1883     -0.00000
     14       8.6376     -0.00000
     15      10.4863      0.00000
     16      10.7725      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8293      1.00000
      2      -3.9342      1.00000
      3      -2.5736      1.00000
      4      -1.4832      1.00000
      5      -0.9318      1.00000
      6      -0.5136      1.00000
      7       0.8261      1.00000
      8       1.9369      1.00000
      9       2.7994      1.01050
     10       4.3932     -0.00000
     11       5.0200     -0.00000
     12       7.1523     -0.00000
     13       7.4611     -0.00000
     14       9.5877      0.00000
     15      10.0063      0.00000
     16      10.3236      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8293      1.00000
      2      -3.9342      1.00000
      3      -2.5736      1.00000
      4      -1.4832      1.00000
      5      -0.9318      1.00000
      6      -0.5136      1.00000
      7       0.8261      1.00000
      8       1.9369      1.00000
      9       2.7994      1.01050
     10       4.3932     -0.00000
     11       5.0200     -0.00000
     12       7.1523     -0.00000
     13       7.4611     -0.00000
     14       9.5877      0.00000
     15      10.0063      0.00000
     16      10.3234      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8293      1.00000
      2      -3.9342      1.00000
      3      -2.5736      1.00000
      4      -1.4832      1.00000
      5      -0.9318      1.00000
      6      -0.5136      1.00000
      7       0.8261      1.00000
      8       1.9369      1.00000
      9       2.7994      1.01050
     10       4.3932     -0.00000
     11       5.0200     -0.00000
     12       7.1523     -0.00000
     13       7.4611     -0.00000
     14       9.5877      0.00000
     15      10.0063      0.00000
     16      10.3255      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6732      1.00000
      2      -8.7935      1.00000
      3      -7.4248      1.00000
      4      -5.6254      1.00000
      5      -3.2703      1.00000
      6      -0.4734      1.00000
      7       2.5751      1.00008
      8       5.4593     -0.00000
      9       6.3064     -0.00000
     10       8.6656      0.00000
     11       8.7216      0.00000
     12       9.9636      0.00000
     13      10.0381      0.00000
     14      10.4797      0.00000
     15      10.6457      0.00000
     16      11.4674      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6732      1.00000
      2      -8.7935      1.00000
      3      -7.4248      1.00000
      4      -5.6254      1.00000
      5      -3.2703      1.00000
      6      -0.4734      1.00000
      7       2.5751      1.00008
      8       5.4593     -0.00000
      9       6.3064     -0.00000
     10       8.6656      0.00000
     11       8.7216      0.00000
     12       9.9636      0.00000
     13      10.0381      0.00000
     14      10.4797      0.00000
     15      10.6457      0.00000
     16      11.4674      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6732      1.00000
      2      -8.7935      1.00000
      3      -7.4248      1.00000
      4      -5.6254      1.00000
      5      -3.2703      1.00000
      6      -0.4734      1.00000
      7       2.5751      1.00008
      8       5.4593     -0.00000
      9       6.3064     -0.00000
     10       8.6656      0.00000
     11       8.7216      0.00000
     12       9.9636      0.00000
     13      10.0381      0.00000
     14      10.4797      0.00000
     15      10.6457      0.00000
     16      11.4694      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16      10.1212      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9653      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9612      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9716      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9653      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9640      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92062
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3906      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3871      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3874      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3884      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3887      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3897      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9710      1.00000
      2      -2.9532      1.00000
      3      -2.0738      1.00000
      4      -2.0725      1.00000
      5      -0.9533      1.00000
      6      -0.5728      1.00000
      7       0.9171      1.00000
      8       1.6495      1.00000
      9       3.5453     -0.01376
     10       3.6718     -0.00146
     11       5.7904     -0.00000
     12       6.2126     -0.00000
     13       6.8694     -0.00000
     14       7.7055     -0.00000
     15       8.7280      0.00000
     16       8.9196      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9710      1.00000
      2      -2.9532      1.00000
      3      -2.0738      1.00000
      4      -2.0725      1.00000
      5      -0.9533      1.00000
      6      -0.5728      1.00000
      7       0.9171      1.00000
      8       1.6495      1.00000
      9       3.5453     -0.01376
     10       3.6718     -0.00146
     11       5.7904     -0.00000
     12       6.2126     -0.00000
     13       6.8694     -0.00000
     14       7.7055     -0.00000
     15       8.7280      0.00000
     16       8.9196      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9710      1.00000
      2      -2.9532      1.00000
      3      -2.0738      1.00000
      4      -2.0725      1.00000
      5      -0.9533      1.00000
      6      -0.5728      1.00000
      7       0.9171      1.00000
      8       1.6495      1.00000
      9       3.5453     -0.01376
     10       3.6718     -0.00146
     11       5.7904     -0.00000
     12       6.2126     -0.00000
     13       6.8694     -0.00000
     14       7.7055     -0.00000
     15       8.7280      0.00000
     16       8.9196      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3246      1.00000
      2      -5.4304      1.00000
      3      -4.0558      1.00000
      4      -2.2414      1.00000
      5       0.0765      1.00000
      6       2.5496      1.00004
      7       3.5442     -0.01412
      8       3.8380     -0.00002
      9       4.6046     -0.00000
     10       4.6566     -0.00000
     11       5.6273     -0.00000
     12       5.9419     -0.00000
     13       6.3535     -0.00000
     14       7.3428     -0.00000
     15       7.9982     -0.00000
     16       8.6757      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3246      1.00000
      2      -5.4304      1.00000
      3      -4.0558      1.00000
      4      -2.2414      1.00000
      5       0.0765      1.00000
      6       2.5496      1.00004
      7       3.5442     -0.01412
      8       3.8380     -0.00002
      9       4.6046     -0.00000
     10       4.6566     -0.00000
     11       5.6273     -0.00000
     12       5.9419     -0.00000
     13       6.3535     -0.00000
     14       7.3428     -0.00000
     15       7.9982     -0.00000
     16       8.6760      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3246      1.00000
      2      -5.4304      1.00000
      3      -4.0558      1.00000
      4      -2.2414      1.00000
      5       0.0765      1.00000
      6       2.5496      1.00004
      7       3.5442     -0.01412
      8       3.8380     -0.00002
      9       4.6046     -0.00000
     10       4.6566     -0.00000
     11       5.6273     -0.00000
     12       5.9419     -0.00000
     13       6.3535     -0.00000
     14       7.3428     -0.00000
     15       7.9982     -0.00000
     16       8.6758      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2298     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2300     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2295     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2294     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2293     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2294     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7633      1.00000
      2      -0.7620      1.00000
      3      -0.7090      1.00000
      4       0.0983      1.00000
      5       0.1543      1.00000
      6       0.1582      1.00000
      7       1.1626      1.00000
      8       1.1704      1.00000
      9       1.8428      1.00000
     10       2.6991      1.00170
     11       4.0997     -0.00000
     12       4.1004     -0.00000
     13       5.9144     -0.00000
     14       5.9224     -0.00000
     15       5.9546     -0.00000
     16       8.0181     -0.00000
 Fermi energy:         3.1812200260

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7866      1.00000
      2      -9.9108      1.00000
      3      -8.5465      1.00000
      4      -6.7582      1.00000
      5      -4.4225      1.00000
      6      -1.5998      1.00000
      7       1.4540      1.00000
      8       4.5093     -0.00000
      9       5.3846     -0.00000
     10       7.9041     -0.00000
     11       7.9200     -0.00000
     12      11.8778      0.00000
     13      12.1212      0.00000
     14      16.1602      0.00000
     15      16.1617      0.00000
     16      16.1821      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4155      1.00000
      2      -9.5385      1.00000
      3      -8.1727      1.00000
      4      -6.3807      1.00000
      5      -4.0379      1.00000
      6      -1.2238      1.00000
      7       1.8335      1.00000
      8       4.8341     -0.00000
      9       5.6945     -0.00000
     10       8.1982     -0.00000
     11       8.2146     -0.00000
     12      11.9151      0.00000
     13      12.1823      0.00000
     14      12.2551      0.00000
     15      12.9299      0.00000
     16      13.7687      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4155      1.00000
      2      -9.5385      1.00000
      3      -8.1727      1.00000
      4      -6.3807      1.00000
      5      -4.0379      1.00000
      6      -1.2238      1.00000
      7       1.8335      1.00000
      8       4.8341     -0.00000
      9       5.6945     -0.00000
     10       8.1982     -0.00000
     11       8.2146     -0.00000
     12      11.9151      0.00000
     13      12.1823      0.00000
     14      12.2551      0.00000
     15      12.9299      0.00000
     16      13.7704      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4155      1.00000
      2      -9.5385      1.00000
      3      -8.1727      1.00000
      4      -6.3807      1.00000
      5      -4.0379      1.00000
      6      -1.2238      1.00000
      7       1.8335      1.00000
      8       4.8341     -0.00000
      9       5.6945     -0.00000
     10       8.1982     -0.00000
     11       8.2146     -0.00000
     12      11.9151      0.00000
     13      12.1823      0.00000
     14      12.2551      0.00000
     15      12.9299      0.00000
     16      13.7704      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3018      1.00000
      2      -8.4207      1.00000
      3      -7.0506      1.00000
      4      -5.2479      1.00000
      5      -2.8875      1.00000
      6      -0.1010      1.00000
      7       2.9274      1.03514
      8       5.7010     -0.00000
      9       6.5766     -0.00000
     10       7.3713     -0.00000
     11       7.9963     -0.00000
     12       9.0570      0.00000
     13       9.2206      0.00000
     14       9.3989      0.00000
     15      10.7251      0.00000
     16      12.1785      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3018      1.00000
      2      -8.4207      1.00000
      3      -7.0506      1.00000
      4      -5.2479      1.00000
      5      -2.8875      1.00000
      6      -0.1010      1.00000
      7       2.9274      1.03514
      8       5.7010     -0.00000
      9       6.5766     -0.00000
     10       7.3713     -0.00000
     11       7.9963     -0.00000
     12       9.0570      0.00000
     13       9.2206      0.00000
     14       9.3989      0.00000
     15      10.7251      0.00000
     16      12.1785      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3018      1.00000
      2      -8.4207      1.00000
      3      -7.0506      1.00000
      4      -5.2479      1.00000
      5      -2.8875      1.00000
      6      -0.1010      1.00000
      7       2.9274      1.03514
      8       5.7010     -0.00000
      9       6.5766     -0.00000
     10       7.3713     -0.00000
     11       7.9963     -0.00000
     12       9.0570      0.00000
     13       9.2206      0.00000
     14       9.3989      0.00000
     15      10.7251      0.00000
     16      12.1797      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4424      1.00000
      2      -6.5539      1.00000
      3      -5.1787      1.00000
      4      -3.3653      1.00000
      5      -1.0098      1.00000
      6       1.5963      1.00000
      7       2.6419      1.00045
      8       3.5994     -0.00598
      9       4.8363     -0.00000
     10       5.0339     -0.00000
     11       6.5232     -0.00000
     12       7.5486     -0.00000
     13       8.1883     -0.00000
     14       8.6376     -0.00000
     15      10.4864      0.00000
     16      10.7724      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4424      1.00000
      2      -6.5539      1.00000
      3      -5.1787      1.00000
      4      -3.3653      1.00000
      5      -1.0098      1.00000
      6       1.5963      1.00000
      7       2.6419      1.00045
      8       3.5994     -0.00598
      9       4.8363     -0.00000
     10       5.0339     -0.00000
     11       6.5232     -0.00000
     12       7.5486     -0.00000
     13       8.1883     -0.00000
     14       8.6376     -0.00000
     15      10.4863      0.00000
     16      10.7708      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4424      1.00000
      2      -6.5539      1.00000
      3      -5.1787      1.00000
      4      -3.3653      1.00000
      5      -1.0098      1.00000
      6       1.5963      1.00000
      7       2.6419      1.00045
      8       3.5994     -0.00598
      9       4.8363     -0.00000
     10       5.0339     -0.00000
     11       6.5232     -0.00000
     12       7.5486     -0.00000
     13       8.1883     -0.00000
     14       8.6376     -0.00000
     15      10.4862      0.00000
     16      10.7710      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8293      1.00000
      2      -3.9342      1.00000
      3      -2.5736      1.00000
      4      -1.4832      1.00000
      5      -0.9318      1.00000
      6      -0.5136      1.00000
      7       0.8261      1.00000
      8       1.9369      1.00000
      9       2.7994      1.01050
     10       4.3932     -0.00000
     11       5.0200     -0.00000
     12       7.1523     -0.00000
     13       7.4611     -0.00000
     14       9.5877      0.00000
     15      10.0064      0.00000
     16      10.3254      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8293      1.00000
      2      -3.9342      1.00000
      3      -2.5736      1.00000
      4      -1.4832      1.00000
      5      -0.9318      1.00000
      6      -0.5136      1.00000
      7       0.8261      1.00000
      8       1.9369      1.00000
      9       2.7994      1.01050
     10       4.3932     -0.00000
     11       5.0200     -0.00000
     12       7.1523     -0.00000
     13       7.4611     -0.00000
     14       9.5877      0.00000
     15      10.0063      0.00000
     16      10.3233      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8293      1.00000
      2      -3.9342      1.00000
      3      -2.5736      1.00000
      4      -1.4832      1.00000
      5      -0.9318      1.00000
      6      -0.5136      1.00000
      7       0.8261      1.00000
      8       1.9369      1.00000
      9       2.7994      1.01050
     10       4.3932     -0.00000
     11       5.0200     -0.00000
     12       7.1523     -0.00000
     13       7.4611     -0.00000
     14       9.5877      0.00000
     15      10.0064      0.00000
     16      10.3238      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6732      1.00000
      2      -8.7935      1.00000
      3      -7.4248      1.00000
      4      -5.6254      1.00000
      5      -3.2703      1.00000
      6      -0.4734      1.00000
      7       2.5751      1.00008
      8       5.4593     -0.00000
      9       6.3064     -0.00000
     10       8.6656      0.00000
     11       8.7216      0.00000
     12       9.9636      0.00000
     13      10.0381      0.00000
     14      10.4797      0.00000
     15      10.6457      0.00000
     16      11.4679      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6732      1.00000
      2      -8.7935      1.00000
      3      -7.4248      1.00000
      4      -5.6254      1.00000
      5      -3.2703      1.00000
      6      -0.4734      1.00000
      7       2.5751      1.00008
      8       5.4593     -0.00000
      9       6.3064     -0.00000
     10       8.6656      0.00000
     11       8.7216      0.00000
     12       9.9636      0.00000
     13      10.0381      0.00000
     14      10.4797      0.00000
     15      10.6457      0.00000
     16      11.4676      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6732      1.00000
      2      -8.7935      1.00000
      3      -7.4248      1.00000
      4      -5.6254      1.00000
      5      -3.2703      1.00000
      6      -0.4734      1.00000
      7       2.5751      1.00008
      8       5.4593     -0.00000
      9       6.3064     -0.00000
     10       8.6656      0.00000
     11       8.7216      0.00000
     12       9.9636      0.00000
     13      10.0381      0.00000
     14      10.4797      0.00000
     15      10.6457      0.00000
     16      11.4675      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16      10.1204      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9779      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9927      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16       9.9658      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16      10.1119      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1869      1.00000
      2      -7.3012      1.00000
      3      -5.9276      1.00000
      4      -4.1161      1.00000
      5      -1.7500      1.00000
      6       0.9945      1.00000
      7       3.8519     -0.00001
      8       5.1721     -0.00000
      9       6.0576     -0.00000
     10       6.8196     -0.00000
     11       7.2406     -0.00000
     12       7.5947     -0.00000
     13       8.2905     -0.00000
     14       8.6462      0.00000
     15       9.0882      0.00000
     16      10.0744      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3861      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3935      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3862      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3871      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3873      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9508      1.00000
      2      -5.0564      1.00000
      3      -3.6830      1.00000
      4      -1.8789      1.00000
      5       0.2749      1.00000
      6       0.7959      1.00000
      7       1.7835      1.00000
      8       3.0615      0.92061
      9       3.4934     -0.02506
     10       4.8282     -0.00000
     11       6.0436     -0.00000
     12       6.8122     -0.00000
     13       7.3133     -0.00000
     14       8.1950     -0.00000
     15       8.7370      0.00000
     16       9.3865      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9710      1.00000
      2      -2.9532      1.00000
      3      -2.0738      1.00000
      4      -2.0725      1.00000
      5      -0.9533      1.00000
      6      -0.5728      1.00000
      7       0.9171      1.00000
      8       1.6495      1.00000
      9       3.5453     -0.01376
     10       3.6718     -0.00146
     11       5.7904     -0.00000
     12       6.2126     -0.00000
     13       6.8694     -0.00000
     14       7.7055     -0.00000
     15       8.7280      0.00000
     16       8.9196      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9710      1.00000
      2      -2.9532      1.00000
      3      -2.0738      1.00000
      4      -2.0725      1.00000
      5      -0.9533      1.00000
      6      -0.5728      1.00000
      7       0.9171      1.00000
      8       1.6495      1.00000
      9       3.5453     -0.01376
     10       3.6718     -0.00146
     11       5.7904     -0.00000
     12       6.2126     -0.00000
     13       6.8694     -0.00000
     14       7.7055     -0.00000
     15       8.7280      0.00000
     16       8.9196      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9710      1.00000
      2      -2.9532      1.00000
      3      -2.0738      1.00000
      4      -2.0725      1.00000
      5      -0.9533      1.00000
      6      -0.5728      1.00000
      7       0.9171      1.00000
      8       1.6495      1.00000
      9       3.5453     -0.01376
     10       3.6718     -0.00146
     11       5.7904     -0.00000
     12       6.2126     -0.00000
     13       6.8694     -0.00000
     14       7.7055     -0.00000
     15       8.7279      0.00000
     16       8.9197      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3246      1.00000
      2      -5.4304      1.00000
      3      -4.0558      1.00000
      4      -2.2414      1.00000
      5       0.0765      1.00000
      6       2.5496      1.00004
      7       3.5442     -0.01412
      8       3.8380     -0.00002
      9       4.6046     -0.00000
     10       4.6566     -0.00000
     11       5.6273     -0.00000
     12       5.9419     -0.00000
     13       6.3535     -0.00000
     14       7.3428     -0.00000
     15       7.9982     -0.00000
     16       8.6757      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3246      1.00000
      2      -5.4304      1.00000
      3      -4.0558      1.00000
      4      -2.2414      1.00000
      5       0.0765      1.00000
      6       2.5496      1.00004
      7       3.5442     -0.01412
      8       3.8380     -0.00002
      9       4.6046     -0.00000
     10       4.6566     -0.00000
     11       5.6273     -0.00000
     12       5.9419     -0.00000
     13       6.3535     -0.00000
     14       7.3428     -0.00000
     15       7.9982     -0.00000
     16       8.6757      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3246      1.00000
      2      -5.4304      1.00000
      3      -4.0558      1.00000
      4      -2.2414      1.00000
      5       0.0765      1.00000
      6       2.5496      1.00004
      7       3.5442     -0.01412
      8       3.8380     -0.00002
      9       4.6046     -0.00000
     10       4.6566     -0.00000
     11       5.6273     -0.00000
     12       5.9419     -0.00000
     13       6.3535     -0.00000
     14       7.3428     -0.00000
     15       7.9982     -0.00000
     16       8.6757      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2304     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2295     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2294     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2292     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2297     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7099      1.00000
      2      -2.8098      1.00000
      3      -1.4624      1.00000
      4      -0.3789      1.00000
      5       0.1599      1.00000
      6       0.5776      1.00000
      7       1.8887      1.00000
      8       2.6082      1.00019
      9       3.0259      0.98492
     10       3.5592     -0.01136
     11       4.2013     -0.00000
     12       5.3408     -0.00000
     13       5.5920     -0.00000
     14       6.3589     -0.00000
     15       7.0832     -0.00000
     16       8.2294     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7633      1.00000
      2      -0.7620      1.00000
      3      -0.7090      1.00000
      4       0.0983      1.00000
      5       0.1543      1.00000
      6       0.1582      1.00000
      7       1.1626      1.00000
      8       1.1704      1.00000
      9       1.8428      1.00000
     10       2.6991      1.00170
     11       4.0997     -0.00000
     12       4.1004     -0.00000
     13       5.9144     -0.00000
     14       5.9224     -0.00000
     15       5.9546     -0.00000
     16       8.0165     -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
  8.063  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   5.468  -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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.468  -0.000   0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  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   5.468   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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.468   0.000   0.000  15.765   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.543 -62.240   0.000  -0.201  -0.000  -0.000  -0.003   0.000
-62.240  33.240  -0.000   0.098   0.000   0.000   0.003  -0.000
  0.000  -0.000   2.072  -0.000  -0.000  -0.321   0.000   0.000
 -0.201   0.098  -0.000   1.653  -0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000  -0.000   2.072   0.000   0.000  -0.321
 -0.000   0.000  -0.321   0.000   0.000   0.050  -0.000  -0.000
 -0.003   0.003   0.000  -0.253   0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    124.5658: real time    125.5102
    FORNL :  cpu time      0.4239: real time      0.4297
    FORCOR:  cpu time      1.9660: real time      1.9786
    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
 -----------------------------------------------------------------------------------------------
   -.454E-05 0.684E-05 0.178E+03   0.393E-13 0.234E-13 -.177E+03   0.470E-05 -.712E-05 -.974E+00
   -.154E-05 -.685E-06 0.898E+02   0.598E-15 0.682E-14 -.898E+02   0.235E-05 0.192E-05 -.175E-01
   -.397E-05 -.364E-05 -.301E+00   -.132E-12 -.805E-13 0.269E+00   0.340E-05 0.256E-05 0.435E-01
   0.365E-05 -.468E-05 -.899E+02   0.125E-12 0.755E-13 0.899E+02   -.325E-05 0.699E-05 0.212E-01
   -.783E-06 -.826E-06 -.178E+03   -.418E-13 -.222E-13 0.177E+03   0.536E-06 0.520E-06 0.937E+00
 -----------------------------------------------------------------------------------------------
   -.617E-05 -.243E-05 -.242E-02   -.971E-14 0.313E-14 0.284E-13   0.774E-05 0.487E-05 0.103E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.007619
      0.00000      0.00000      2.38776         0.000000      0.000001      0.002814
      1.42873      0.82488      4.74018        -0.000001     -0.000002      0.008796
      2.85746      1.64976      7.10056         0.000001      0.000002     -0.000595
      0.00000      0.00000      9.49643        -0.000000     -0.000001     -0.003396
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000003      0.008966


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.81085092 eV

  energy  without entropy=      -13.81947652  energy(sigma->0) =      -13.81372612
 
 d Force = 0.1689137E-04[-0.497E-04, 0.835E-04]  d Energy =-0.1670269E-05 0.186E-04
 d Force =-0.1705434E+01[-0.171E+01,-0.170E+01]  d Ewald  =-0.1705434E+01 0.519E-07


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


    POTLOK:  cpu time      1.9675: real time      1.9802


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.469E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  29.3425
 eigenvalue spectrum of G is 29.3425


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


    WAVPRE:  cpu time      1.2839: real time      1.3404
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0508
    POTLOK:  cpu time      1.9667: real time      1.9794
    EDDIAG:  cpu time    178.4041: real time    180.0505
    CHARGE:  cpu time      0.1718: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   2671.2386: real time   2695.7912


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


    POTLOK:  cpu time      0.7247: real time      0.7312
    SETDIJ:  cpu time      1.2339: real time      1.2400
    TRIAL :  cpu time    179.2721: real time    180.9080
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    181.4117: real time    183.0624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1210606E-03  (-0.1095512E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0018633 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65600874
  -Hartree energ DENC   =      -670.97520216
  -exchange      EXHF   =        33.10714197
  -V(xc)+E(xc)   XCENC  =       -83.60520637
  PAW double counting   =    101156.97207471  -101056.00763083
  entropy T*S    EENTRO =         0.00863116
  eigenvalues    EBANDS =       -34.54791181
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81072345 eV

  energy without entropy =      -13.81935461  energy(sigma->0) =      -13.81360050
  exchange ACFDT corr.  =         0.00088616  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7304
    SETDIJ:  cpu time      1.2327: real time      1.2387
    TRIAL :  cpu time    179.5708: real time    181.2041
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    181.7028: real time    183.3503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3256727E-04  (-0.1415893E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0018618 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65600874
  -Hartree energ DENC   =      -671.00535578
  -exchange      EXHF   =        33.10703084
  -V(xc)+E(xc)   XCENC  =       -83.60524563
  PAW double counting   =    101161.23810813  -101060.27367258
  entropy T*S    EENTRO =         0.00863979
  eigenvalues    EBANDS =       -34.51764514
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81075602 eV

  energy without entropy =      -13.81939581  energy(sigma->0) =      -13.81363595
  exchange ACFDT corr.  =         0.00089339  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7297
    SETDIJ:  cpu time      1.2329: real time      1.2389
    TRIAL :  cpu time    180.0013: real time    181.6462
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    182.1319: real time    183.7914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5696774E-04  (-0.6709195E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0018603 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65600874
  -Hartree energ DENC   =      -671.00397279
  -exchange      EXHF   =        33.10682093
  -V(xc)+E(xc)   XCENC  =       -83.60531781
  PAW double counting   =    101166.35776994  -101065.39332286
  entropy T*S    EENTRO =         0.00863965
  eigenvalues    EBANDS =       -34.51882316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81081299 eV

  energy without entropy =      -13.81945264  energy(sigma->0) =      -13.81369287
  exchange ACFDT corr.  =         0.00089756  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7305
    SETDIJ:  cpu time      1.2345: real time      1.2401
    TRIAL :  cpu time    179.9564: real time    181.5860
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    182.0895: real time    183.7333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3766244E-04  (-0.1634678E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0018589 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65600874
  -Hartree energ DENC   =      -670.97707393
  -exchange      EXHF   =        33.10665048
  -V(xc)+E(xc)   XCENC  =       -83.60537674
  PAW double counting   =    101171.70412061  -101070.73967698
  entropy T*S    EENTRO =         0.00863885
  eigenvalues    EBANDS =       -34.54552672
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81085065 eV

  energy without entropy =      -13.81948950  energy(sigma->0) =      -13.81373026
  exchange ACFDT corr.  =         0.00089740  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7304
    SETDIJ:  cpu time      1.2315: real time      1.2376
    TRIAL :  cpu time    179.7610: real time    181.3864
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    181.8912: real time    183.5308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184105E-04  (-0.9484469E-05)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0018574 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65600874
  -Hartree energ DENC   =      -670.96333266
  -exchange      EXHF   =        33.10660571
  -V(xc)+E(xc)   XCENC  =       -83.60539383
  PAW double counting   =    101177.52538711  -101076.56098260
  entropy T*S    EENTRO =         0.00864074
  eigenvalues    EBANDS =       -34.55917807
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81086249 eV

  energy without entropy =      -13.81950323  energy(sigma->0) =      -13.81374273
  exchange ACFDT corr.  =         0.00089707  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2411: real time      1.2469
    TRIAL :  cpu time    180.3544: real time    181.9781
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    177.9546: real time    179.6023
    CHARGE:  cpu time      0.1719: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    360.4477: real time    363.7331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3248279E-05  (-0.8775598E-05)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0018558 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65600874
  -Hartree energ DENC   =      -670.97312630
  -exchange      EXHF   =        33.10674792
  -V(xc)+E(xc)   XCENC  =       -83.60537221
  PAW double counting   =    101183.63220238  -101082.66781110
  entropy T*S    EENTRO =         0.00864273
  eigenvalues    EBANDS =       -34.54946028
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81086574 eV

  energy without entropy =      -13.81950846  energy(sigma->0) =      -13.81374665
  exchange ACFDT corr.  =         0.00089850  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0677


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8443       2 -69.8558       3 -69.7563       4 -69.8499       5 -69.8297
 
 
 
 E-fermi :   3.1825     XC(G=0):  -5.1408     alpha+bet : -8.9779

 Fermi energy:         3.1824884963

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7874      1.00000
      2      -9.9106      1.00000
      3      -8.5465      1.00000
      4      -6.7589      1.00000
      5      -4.4241      1.00000
      6      -1.6006      1.00000
      7       1.4525      1.00000
      8       4.5080     -0.00000
      9       5.3856     -0.00000
     10       7.9045     -0.00000
     11       7.9198     -0.00000
     12      11.8783      0.00000
     13      12.1205      0.00000
     14      16.1586      0.00000
     15      16.1608      0.00000
     16      16.1652      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4163      1.00000
      2      -9.5383      1.00000
      3      -8.1727      1.00000
      4      -6.3813      1.00000
      5      -4.0395      1.00000
      6      -1.2246      1.00000
      7       1.8320      1.00000
      8       4.8328     -0.00000
      9       5.6955     -0.00000
     10       8.1985     -0.00000
     11       8.2145     -0.00000
     12      11.9149      0.00000
     13      12.1820      0.00000
     14      12.2548      0.00000
     15      12.9295      0.00000
     16      13.7811      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4163      1.00000
      2      -9.5383      1.00000
      3      -8.1727      1.00000
      4      -6.3813      1.00000
      5      -4.0395      1.00000
      6      -1.2246      1.00000
      7       1.8320      1.00000
      8       4.8328     -0.00000
      9       5.6955     -0.00000
     10       8.1985     -0.00000
     11       8.2145     -0.00000
     12      11.9149      0.00000
     13      12.1820      0.00000
     14      12.2548      0.00000
     15      12.9295      0.00000
     16      13.7987      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4163      1.00000
      2      -9.5383      1.00000
      3      -8.1727      1.00000
      4      -6.3813      1.00000
      5      -4.0395      1.00000
      6      -1.2246      1.00000
      7       1.8320      1.00000
      8       4.8328     -0.00000
      9       5.6955     -0.00000
     10       8.1985     -0.00000
     11       8.2145     -0.00000
     12      11.9149      0.00000
     13      12.1820      0.00000
     14      12.2548      0.00000
     15      12.9295      0.00000
     16      13.7686      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3026      1.00000
      2      -8.4205      1.00000
      3      -7.0507      1.00000
      4      -5.2485      1.00000
      5      -2.8891      1.00000
      6      -0.1019      1.00000
      7       2.9260      1.03502
      8       5.6998     -0.00000
      9       6.5775     -0.00000
     10       7.3708     -0.00000
     11       7.9962     -0.00000
     12       9.0570      0.00000
     13       9.2208      0.00000
     14       9.3986      0.00000
     15      10.7244      0.00000
     16      12.1790      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3026      1.00000
      2      -8.4205      1.00000
      3      -7.0507      1.00000
      4      -5.2485      1.00000
      5      -2.8891      1.00000
      6      -0.1019      1.00000
      7       2.9260      1.03502
      8       5.6998     -0.00000
      9       6.5775     -0.00000
     10       7.3708     -0.00000
     11       7.9962     -0.00000
     12       9.0570      0.00000
     13       9.2208      0.00000
     14       9.3986      0.00000
     15      10.7244      0.00000
     16      12.1775      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3026      1.00000
      2      -8.4205      1.00000
      3      -7.0507      1.00000
      4      -5.2485      1.00000
      5      -2.8891      1.00000
      6      -0.1019      1.00000
      7       2.9260      1.03502
      8       5.6998     -0.00000
      9       6.5775     -0.00000
     10       7.3708     -0.00000
     11       7.9962     -0.00000
     12       9.0570      0.00000
     13       9.2208      0.00000
     14       9.3986      0.00000
     15      10.7244      0.00000
     16      12.1775      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4432      1.00000
      2      -6.5537      1.00000
      3      -5.1787      1.00000
      4      -3.3660      1.00000
      5      -1.0114      1.00000
      6       1.5955      1.00000
      7       2.6412      1.00045
      8       3.5995     -0.00592
      9       4.8362     -0.00000
     10       5.0325     -0.00000
     11       6.5226     -0.00000
     12       7.5473     -0.00000
     13       8.1893     -0.00000
     14       8.6361     -0.00000
     15      10.4862      0.00000
     16      10.7699      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4432      1.00000
      2      -6.5537      1.00000
      3      -5.1787      1.00000
      4      -3.3660      1.00000
      5      -1.0114      1.00000
      6       1.5955      1.00000
      7       2.6412      1.00045
      8       3.5995     -0.00592
      9       4.8362     -0.00000
     10       5.0325     -0.00000
     11       6.5226     -0.00000
     12       7.5473     -0.00000
     13       8.1893     -0.00000
     14       8.6361     -0.00000
     15      10.4862      0.00000
     16      10.7694      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4432      1.00000
      2      -6.5537      1.00000
      3      -5.1787      1.00000
      4      -3.3660      1.00000
      5      -1.0114      1.00000
      6       1.5955      1.00000
      7       2.6412      1.00045
      8       3.5995     -0.00592
      9       4.8362     -0.00000
     10       5.0325     -0.00000
     11       6.5226     -0.00000
     12       7.5473     -0.00000
     13       8.1893     -0.00000
     14       8.6361     -0.00000
     15      10.4863      0.00000
     16      10.7720      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8301      1.00000
      2      -3.9340      1.00000
      3      -2.5736      1.00000
      4      -1.4839      1.00000
      5      -0.9322      1.00000
      6      -0.5136      1.00000
      7       0.8260      1.00000
      8       1.9356      1.00000
      9       2.7986      1.01038
     10       4.3923     -0.00000
     11       5.0185     -0.00000
     12       7.1510     -0.00000
     13       7.4600     -0.00000
     14       9.5864      0.00000
     15      10.0053      0.00000
     16      10.3246      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8301      1.00000
      2      -3.9340      1.00000
      3      -2.5736      1.00000
      4      -1.4839      1.00000
      5      -0.9322      1.00000
      6      -0.5136      1.00000
      7       0.8260      1.00000
      8       1.9356      1.00000
      9       2.7986      1.01038
     10       4.3923     -0.00000
     11       5.0185     -0.00000
     12       7.1510     -0.00000
     13       7.4600     -0.00000
     14       9.5864      0.00000
     15      10.0053      0.00000
     16      10.3244      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8301      1.00000
      2      -3.9340      1.00000
      3      -2.5736      1.00000
      4      -1.4839      1.00000
      5      -0.9322      1.00000
      6      -0.5136      1.00000
      7       0.8260      1.00000
      8       1.9356      1.00000
      9       2.7986      1.01038
     10       4.3923     -0.00000
     11       5.0185     -0.00000
     12       7.1510     -0.00000
     13       7.4600     -0.00000
     14       9.5864      0.00000
     15      10.0053      0.00000
     16      10.3264      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6740      1.00000
      2      -8.7933      1.00000
      3      -7.4248      1.00000
      4      -5.6261      1.00000
      5      -3.2719      1.00000
      6      -0.4743      1.00000
      7       2.5736      1.00007
      8       5.4581     -0.00000
      9       6.3074     -0.00000
     10       8.6654      0.00000
     11       8.7220      0.00000
     12       9.9625      0.00000
     13      10.0372      0.00000
     14      10.4798      0.00000
     15      10.6459      0.00000
     16      11.4675      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6740      1.00000
      2      -8.7933      1.00000
      3      -7.4248      1.00000
      4      -5.6261      1.00000
      5      -3.2719      1.00000
      6      -0.4743      1.00000
      7       2.5736      1.00007
      8       5.4581     -0.00000
      9       6.3074     -0.00000
     10       8.6654      0.00000
     11       8.7220      0.00000
     12       9.9625      0.00000
     13      10.0372      0.00000
     14      10.4798      0.00000
     15      10.6459      0.00000
     16      11.4675      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6740      1.00000
      2      -8.7933      1.00000
      3      -7.4248      1.00000
      4      -5.6261      1.00000
      5      -3.2719      1.00000
      6      -0.4743      1.00000
      7       2.5736      1.00007
      8       5.4581     -0.00000
      9       6.3074     -0.00000
     10       8.6654      0.00000
     11       8.7220      0.00000
     12       9.9625      0.00000
     13      10.0372      0.00000
     14      10.4798      0.00000
     15      10.6459      0.00000
     16      11.4692      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16      10.1202      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9644      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9606      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9697      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9641      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9631      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7356      0.00000
     16       9.3912      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7357      0.00000
     16       9.3873      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7356      0.00000
     16       9.3878      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7357      0.00000
     16       9.3887      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7356      0.00000
     16       9.3894      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7356      0.00000
     16       9.3898      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9718      1.00000
      2      -2.9540      1.00000
      3      -2.0738      1.00000
      4      -2.0720      1.00000
      5      -0.9533      1.00000
      6      -0.5727      1.00000
      7       0.9165      1.00000
      8       1.6488      1.00000
      9       3.5440     -0.01403
     10       3.6699     -0.00149
     11       5.7897     -0.00000
     12       6.2116     -0.00000
     13       6.8688     -0.00000
     14       7.7056     -0.00000
     15       8.7260      0.00000
     16       8.9196      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9718      1.00000
      2      -2.9540      1.00000
      3      -2.0738      1.00000
      4      -2.0720      1.00000
      5      -0.9533      1.00000
      6      -0.5727      1.00000
      7       0.9165      1.00000
      8       1.6488      1.00000
      9       3.5440     -0.01403
     10       3.6699     -0.00149
     11       5.7897     -0.00000
     12       6.2116     -0.00000
     13       6.8688     -0.00000
     14       7.7056     -0.00000
     15       8.7260      0.00000
     16       8.9196      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9718      1.00000
      2      -2.9540      1.00000
      3      -2.0738      1.00000
      4      -2.0720      1.00000
      5      -0.9533      1.00000
      6      -0.5727      1.00000
      7       0.9165      1.00000
      8       1.6488      1.00000
      9       3.5440     -0.01403
     10       3.6699     -0.00149
     11       5.7897     -0.00000
     12       6.2116     -0.00000
     13       6.8688     -0.00000
     14       7.7056     -0.00000
     15       8.7260      0.00000
     16       8.9196      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3254      1.00000
      2      -5.4302      1.00000
      3      -4.0558      1.00000
      4      -2.2421      1.00000
      5       0.0750      1.00000
      6       2.5488      1.00004
      7       3.5435     -0.01399
      8       3.8374     -0.00002
      9       4.6049     -0.00000
     10       4.6565     -0.00000
     11       5.6273     -0.00000
     12       5.9420     -0.00000
     13       6.3518     -0.00000
     14       7.3423     -0.00000
     15       7.9974     -0.00000
     16       8.6742      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3254      1.00000
      2      -5.4302      1.00000
      3      -4.0558      1.00000
      4      -2.2421      1.00000
      5       0.0750      1.00000
      6       2.5488      1.00004
      7       3.5435     -0.01399
      8       3.8374     -0.00002
      9       4.6049     -0.00000
     10       4.6565     -0.00000
     11       5.6273     -0.00000
     12       5.9420     -0.00000
     13       6.3518     -0.00000
     14       7.3423     -0.00000
     15       7.9974     -0.00000
     16       8.6744      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3254      1.00000
      2      -5.4302      1.00000
      3      -4.0558      1.00000
      4      -2.2421      1.00000
      5       0.0750      1.00000
      6       2.5488      1.00004
      7       3.5435     -0.01399
      8       3.8374     -0.00002
      9       4.6049     -0.00000
     10       4.6565     -0.00000
     11       5.6273     -0.00000
     12       5.9420     -0.00000
     13       6.3518     -0.00000
     14       7.3423     -0.00000
     15       7.9974     -0.00000
     16       8.6743      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2006     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2286     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2006     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2286     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98488
     10       3.5588     -0.01137
     11       4.2007     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2283     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2007     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2282     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98488
     10       3.5588     -0.01137
     11       4.2006     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2280     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2006     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2282     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7649      1.00000
      2      -0.7619      1.00000
      3      -0.7098      1.00000
      4       0.0983      1.00000
      5       0.1535      1.00000
      6       0.1598      1.00000
      7       1.1611      1.00000
      8       1.1718      1.00000
      9       1.8429      1.00000
     10       2.6987      1.00167
     11       4.0957     -0.00000
     12       4.1029     -0.00000
     13       5.9145     -0.00000
     14       5.9196     -0.00000
     15       5.9525     -0.00000
     16       8.0174     -0.00000
 Fermi energy:         3.1824884963

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7874      1.00000
      2      -9.9106      1.00000
      3      -8.5465      1.00000
      4      -6.7589      1.00000
      5      -4.4241      1.00000
      6      -1.6006      1.00000
      7       1.4525      1.00000
      8       4.5080     -0.00000
      9       5.3856     -0.00000
     10       7.9045     -0.00000
     11       7.9198     -0.00000
     12      11.8783      0.00000
     13      12.1205      0.00000
     14      16.1589      0.00000
     15      16.1603      0.00000
     16      16.1790      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4163      1.00000
      2      -9.5383      1.00000
      3      -8.1727      1.00000
      4      -6.3813      1.00000
      5      -4.0395      1.00000
      6      -1.2246      1.00000
      7       1.8320      1.00000
      8       4.8328     -0.00000
      9       5.6955     -0.00000
     10       8.1985     -0.00000
     11       8.2145     -0.00000
     12      11.9149      0.00000
     13      12.1820      0.00000
     14      12.2548      0.00000
     15      12.9295      0.00000
     16      13.7686      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4163      1.00000
      2      -9.5383      1.00000
      3      -8.1727      1.00000
      4      -6.3813      1.00000
      5      -4.0395      1.00000
      6      -1.2246      1.00000
      7       1.8320      1.00000
      8       4.8328     -0.00000
      9       5.6955     -0.00000
     10       8.1985     -0.00000
     11       8.2145     -0.00000
     12      11.9149      0.00000
     13      12.1820      0.00000
     14      12.2548      0.00000
     15      12.9295      0.00000
     16      13.7702      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4163      1.00000
      2      -9.5383      1.00000
      3      -8.1727      1.00000
      4      -6.3813      1.00000
      5      -4.0395      1.00000
      6      -1.2246      1.00000
      7       1.8320      1.00000
      8       4.8328     -0.00000
      9       5.6955     -0.00000
     10       8.1985     -0.00000
     11       8.2145     -0.00000
     12      11.9149      0.00000
     13      12.1820      0.00000
     14      12.2548      0.00000
     15      12.9295      0.00000
     16      13.7702      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3026      1.00000
      2      -8.4205      1.00000
      3      -7.0507      1.00000
      4      -5.2485      1.00000
      5      -2.8891      1.00000
      6      -0.1019      1.00000
      7       2.9260      1.03502
      8       5.6998     -0.00000
      9       6.5775     -0.00000
     10       7.3708     -0.00000
     11       7.9962     -0.00000
     12       9.0570      0.00000
     13       9.2208      0.00000
     14       9.3986      0.00000
     15      10.7244      0.00000
     16      12.1775      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3026      1.00000
      2      -8.4205      1.00000
      3      -7.0507      1.00000
      4      -5.2485      1.00000
      5      -2.8891      1.00000
      6      -0.1019      1.00000
      7       2.9260      1.03502
      8       5.6998     -0.00000
      9       6.5775     -0.00000
     10       7.3708     -0.00000
     11       7.9962     -0.00000
     12       9.0570      0.00000
     13       9.2208      0.00000
     14       9.3986      0.00000
     15      10.7244      0.00000
     16      12.1775      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3026      1.00000
      2      -8.4205      1.00000
      3      -7.0507      1.00000
      4      -5.2485      1.00000
      5      -2.8891      1.00000
      6      -0.1019      1.00000
      7       2.9260      1.03502
      8       5.6998     -0.00000
      9       6.5775     -0.00000
     10       7.3708     -0.00000
     11       7.9962     -0.00000
     12       9.0570      0.00000
     13       9.2208      0.00000
     14       9.3986      0.00000
     15      10.7244      0.00000
     16      12.1786      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4432      1.00000
      2      -6.5537      1.00000
      3      -5.1787      1.00000
      4      -3.3660      1.00000
      5      -1.0114      1.00000
      6       1.5955      1.00000
      7       2.6412      1.00045
      8       3.5995     -0.00592
      9       4.8362     -0.00000
     10       5.0325     -0.00000
     11       6.5226     -0.00000
     12       7.5473     -0.00000
     13       8.1893     -0.00000
     14       8.6361     -0.00000
     15      10.4864      0.00000
     16      10.7720      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4432      1.00000
      2      -6.5537      1.00000
      3      -5.1787      1.00000
      4      -3.3660      1.00000
      5      -1.0114      1.00000
      6       1.5955      1.00000
      7       2.6412      1.00045
      8       3.5995     -0.00592
      9       4.8362     -0.00000
     10       5.0325     -0.00000
     11       6.5226     -0.00000
     12       7.5473     -0.00000
     13       8.1893     -0.00000
     14       8.6361     -0.00000
     15      10.4862      0.00000
     16      10.7704      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4432      1.00000
      2      -6.5537      1.00000
      3      -5.1787      1.00000
      4      -3.3660      1.00000
      5      -1.0114      1.00000
      6       1.5955      1.00000
      7       2.6412      1.00045
      8       3.5995     -0.00592
      9       4.8362     -0.00000
     10       5.0325     -0.00000
     11       6.5226     -0.00000
     12       7.5473     -0.00000
     13       8.1893     -0.00000
     14       8.6361     -0.00000
     15      10.4862      0.00000
     16      10.7706      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8301      1.00000
      2      -3.9340      1.00000
      3      -2.5736      1.00000
      4      -1.4839      1.00000
      5      -0.9322      1.00000
      6      -0.5136      1.00000
      7       0.8260      1.00000
      8       1.9356      1.00000
      9       2.7986      1.01038
     10       4.3923     -0.00000
     11       5.0185     -0.00000
     12       7.1510     -0.00000
     13       7.4600     -0.00000
     14       9.5864      0.00000
     15      10.0054      0.00000
     16      10.3262      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8301      1.00000
      2      -3.9340      1.00000
      3      -2.5736      1.00000
      4      -1.4839      1.00000
      5      -0.9322      1.00000
      6      -0.5136      1.00000
      7       0.8260      1.00000
      8       1.9356      1.00000
      9       2.7986      1.01038
     10       4.3923     -0.00000
     11       5.0185     -0.00000
     12       7.1510     -0.00000
     13       7.4600     -0.00000
     14       9.5864      0.00000
     15      10.0053      0.00000
     16      10.3243      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8301      1.00000
      2      -3.9340      1.00000
      3      -2.5736      1.00000
      4      -1.4839      1.00000
      5      -0.9322      1.00000
      6      -0.5136      1.00000
      7       0.8260      1.00000
      8       1.9356      1.00000
      9       2.7986      1.01038
     10       4.3923     -0.00000
     11       5.0185     -0.00000
     12       7.1510     -0.00000
     13       7.4600     -0.00000
     14       9.5864      0.00000
     15      10.0054      0.00000
     16      10.3248      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6740      1.00000
      2      -8.7933      1.00000
      3      -7.4248      1.00000
      4      -5.6261      1.00000
      5      -3.2719      1.00000
      6      -0.4743      1.00000
      7       2.5736      1.00007
      8       5.4581     -0.00000
      9       6.3074     -0.00000
     10       8.6654      0.00000
     11       8.7220      0.00000
     12       9.9625      0.00000
     13      10.0372      0.00000
     14      10.4798      0.00000
     15      10.6459      0.00000
     16      11.4678      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.6740      1.00000
      2      -8.7933      1.00000
      3      -7.4248      1.00000
      4      -5.6261      1.00000
      5      -3.2719      1.00000
      6      -0.4743      1.00000
      7       2.5736      1.00007
      8       5.4581     -0.00000
      9       6.3074     -0.00000
     10       8.6654      0.00000
     11       8.7220      0.00000
     12       9.9625      0.00000
     13      10.0372      0.00000
     14      10.4798      0.00000
     15      10.6459      0.00000
     16      11.4676      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.6740      1.00000
      2      -8.7933      1.00000
      3      -7.4248      1.00000
      4      -5.6261      1.00000
      5      -3.2719      1.00000
      6      -0.4743      1.00000
      7       2.5736      1.00007
      8       5.4581     -0.00000
      9       6.3074     -0.00000
     10       8.6654      0.00000
     11       8.7220      0.00000
     12       9.9625      0.00000
     13      10.0372      0.00000
     14      10.4798      0.00000
     15      10.6459      0.00000
     16      11.4675      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16      10.1192      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9755      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9886      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16       9.9647      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16      10.1099      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.1877      1.00000
      2      -7.3010      1.00000
      3      -5.9276      1.00000
      4      -4.1167      1.00000
      5      -1.7516      1.00000
      6       0.9937      1.00000
      7       3.8506     -0.00001
      8       5.1714     -0.00000
      9       6.0576     -0.00000
     10       6.8185     -0.00000
     11       7.2405     -0.00000
     12       7.5957     -0.00000
     13       8.2899     -0.00000
     14       8.6459      0.00000
     15       9.0877      0.00000
     16      10.0689      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7357      0.00000
     16       9.3865      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7356      0.00000
     16       9.3935      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7356      0.00000
     16       9.3868      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7357      0.00000
     16       9.3874      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7357      0.00000
     16       9.3877      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9516      1.00000
      2      -5.0561      1.00000
      3      -3.6830      1.00000
      4      -1.8796      1.00000
      5       0.2735      1.00000
      6       0.7953      1.00000
      7       1.7836      1.00000
      8       3.0614      0.92095
      9       3.4926     -0.02518
     10       4.8275     -0.00000
     11       6.0424     -0.00000
     12       6.8109     -0.00000
     13       7.3126     -0.00000
     14       8.1948     -0.00000
     15       8.7357      0.00000
     16       9.3869      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -2.9718      1.00000
      2      -2.9540      1.00000
      3      -2.0738      1.00000
      4      -2.0720      1.00000
      5      -0.9533      1.00000
      6      -0.5727      1.00000
      7       0.9165      1.00000
      8       1.6488      1.00000
      9       3.5440     -0.01403
     10       3.6699     -0.00149
     11       5.7897     -0.00000
     12       6.2116     -0.00000
     13       6.8688     -0.00000
     14       7.7056     -0.00000
     15       8.7260      0.00000
     16       8.9196      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9718      1.00000
      2      -2.9540      1.00000
      3      -2.0738      1.00000
      4      -2.0720      1.00000
      5      -0.9533      1.00000
      6      -0.5727      1.00000
      7       0.9165      1.00000
      8       1.6488      1.00000
      9       3.5440     -0.01403
     10       3.6699     -0.00149
     11       5.7897     -0.00000
     12       6.2116     -0.00000
     13       6.8688     -0.00000
     14       7.7056     -0.00000
     15       8.7260      0.00000
     16       8.9196      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -2.9718      1.00000
      2      -2.9540      1.00000
      3      -2.0738      1.00000
      4      -2.0720      1.00000
      5      -0.9533      1.00000
      6      -0.5727      1.00000
      7       0.9165      1.00000
      8       1.6488      1.00000
      9       3.5440     -0.01403
     10       3.6699     -0.00149
     11       5.7897     -0.00000
     12       6.2116     -0.00000
     13       6.8688     -0.00000
     14       7.7056     -0.00000
     15       8.7260      0.00000
     16       8.9197      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3254      1.00000
      2      -5.4302      1.00000
      3      -4.0558      1.00000
      4      -2.2421      1.00000
      5       0.0750      1.00000
      6       2.5488      1.00004
      7       3.5435     -0.01399
      8       3.8374     -0.00002
      9       4.6049     -0.00000
     10       4.6565     -0.00000
     11       5.6273     -0.00000
     12       5.9420     -0.00000
     13       6.3518     -0.00000
     14       7.3423     -0.00000
     15       7.9974     -0.00000
     16       8.6742      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3254      1.00000
      2      -5.4302      1.00000
      3      -4.0558      1.00000
      4      -2.2421      1.00000
      5       0.0750      1.00000
      6       2.5488      1.00004
      7       3.5435     -0.01399
      8       3.8374     -0.00002
      9       4.6049     -0.00000
     10       4.6565     -0.00000
     11       5.6273     -0.00000
     12       5.9420     -0.00000
     13       6.3518     -0.00000
     14       7.3423     -0.00000
     15       7.9974     -0.00000
     16       8.6742      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3254      1.00000
      2      -5.4302      1.00000
      3      -4.0558      1.00000
      4      -2.2421      1.00000
      5       0.0750      1.00000
      6       2.5488      1.00004
      7       3.5435     -0.01399
      8       3.8374     -0.00002
      9       4.6049     -0.00000
     10       4.6565     -0.00000
     11       5.6273     -0.00000
     12       5.9420     -0.00000
     13       6.3518     -0.00000
     14       7.3423     -0.00000
     15       7.9974     -0.00000
     16       8.6742      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2007     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2288     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2006     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2282     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98488
     10       3.5588     -0.01137
     11       4.2007     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2281     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98488
     10       3.5588     -0.01137
     11       4.2007     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2280     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2007     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2285     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -2.8095      1.00000
      3      -1.4624      1.00000
      4      -0.3796      1.00000
      5       0.1595      1.00000
      6       0.5777      1.00000
      7       1.8885      1.00000
      8       2.6071      1.00019
      9       3.0255      0.98489
     10       3.5588     -0.01137
     11       4.2007     -0.00000
     12       5.3407     -0.00000
     13       5.5911     -0.00000
     14       6.3575     -0.00000
     15       7.0823     -0.00000
     16       8.2281     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7649      1.00000
      2      -0.7619      1.00000
      3      -0.7098      1.00000
      4       0.0983      1.00000
      5       0.1535      1.00000
      6       0.1598      1.00000
      7       1.1611      1.00000
      8       1.1718      1.00000
      9       1.8429      1.00000
     10       2.6987      1.00167
     11       4.0957     -0.00000
     12       4.1029     -0.00000
     13       5.9145     -0.00000
     14       5.9196     -0.00000
     15       5.9525     -0.00000
     16       8.0160     -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   5.468  -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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.468  -0.000  -0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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   5.468  -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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.468  -0.000  -0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.534 -62.235  -0.000  -0.204   0.000   0.000  -0.002  -0.000
-62.235  33.237   0.000   0.100  -0.000  -0.000   0.003   0.000
 -0.000   0.000   2.071   0.000  -0.000  -0.321  -0.000   0.000
 -0.204   0.100   0.000   1.652  -0.000  -0.000  -0.253   0.000
  0.000  -0.000  -0.000  -0.000   2.071   0.000   0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
 -0.002   0.003  -0.000  -0.253   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.321  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    124.3512: real time    125.2773
    FORNL :  cpu time      0.4234: real time      0.4295
    FORCOR:  cpu time      1.9673: real time      1.9795
    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
 -----------------------------------------------------------------------------------------------
   0.256E-05 -.428E-05 0.178E+03   0.371E-13 0.288E-13 -.177E+03   -.252E-05 0.503E-05 -.968E+00
   0.109E-05 0.196E-05 0.898E+02   0.403E-14 -.389E-14 -.898E+02   -.111E-05 -.301E-05 -.202E-01
   0.297E-06 0.684E-05 -.255E+00   -.135E-12 -.725E-13 0.223E+00   0.528E-07 -.560E-05 0.310E-01
   0.325E-06 0.292E-05 -.899E+02   0.123E-12 0.708E-13 0.899E+02   -.534E-06 -.485E-05 0.164E-01
   0.579E-05 -.823E-06 -.178E+03   -.394E-13 -.201E-13 0.177E+03   -.591E-05 0.153E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   0.108E-04 0.711E-05 -.812E-02   -.971E-14 0.313E-14 -.568E-13   -.100E-04 -.691E-05 -.913E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000001      0.000229
      0.00000      0.00000      2.38887         0.000000     -0.000001      0.000798
      1.42873      0.82488      4.74229         0.000000      0.000001      0.001695
      2.85746      1.64976      7.10228        -0.000001     -0.000002     -0.003002
      0.00000      0.00000      9.49793         0.000000      0.000001      0.000279
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.018206


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.81086574 eV

  energy  without entropy=      -13.81950846  energy(sigma->0) =      -13.81374665
 
 d Force = 0.7646776E-05[-0.265E-06, 0.156E-04]  d Energy = 0.1481536E-04-0.717E-05
 d Force = 0.3207284E+00[ 0.321E+00, 0.321E+00]  d Ewald  = 0.3207284E+00-0.975E-09


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


    POTLOK:  cpu time      1.9716: real time      1.9837


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.608E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4447
 eigenvalue spectrum of G is  4.4447


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1398.6369: real time   1411.5073
    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):    59059.508
                            User time (sec):    56039.169
                          System time (sec):     3020.338
                         Elapsed time (sec):    59611.213
  
                   Maximum memory used (kb):      274416.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       585865
                          Major page faults:          139
                 Voluntary context switches:         3586
